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/AKR1B10_336_MUT-a3bf3014/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_336_MUT-a3bf3014/inputs/seq.fa: 1
curr_seq: _UGCUCACUCAGAAUCAUUUCUUACCAAAAAAUGGCCACGUUUGUGGAGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCUCACUCAGAAUCAUUUCUUACCAAAAAAUGGCCACGUUUGUGGAGCU
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 50 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: 255
n_atoms_counter: 255
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.((((....((((....))))..(((.....))).(((....)))))))._
nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 25, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 24, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 23, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 37, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 36, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 35, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 4, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 3, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 2, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 1, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 48
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/AKR1B10_336_MUT-a3bf3014/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_336_MUT-a3bf3014/inputs/seq.fa: 1
curr_seq: _UGCUCACUCAGAAUCAUUUCUUACCAAAAAAUGGCCACGUUUGUGGAGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCUCACUCAGAAUCAUUUCUUACCAAAAAAUGGCCACGUUUGUGGAGCU
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 50 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: 255
n_atoms_counter: 255
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.((((....((((....))))..(((.....))).(((....)))))))._
nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 25, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 24, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 23, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 37, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 36, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 35, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 4, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 3, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 2, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 1, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 48
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/AKR1B10_336_MUT-a3bf3014/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_336_MUT-a3bf3014/inputs/seq.fa: 1
curr_seq: _UGCUCACUCAGAAUCAUUUCUUACCAAAAAAUGGCCACGUUUGUGGAGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCUCACUCAGAAUCAUUUCUUACCAAAAAAUGGCCACGUUUGUGGAGCU
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 50 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: 255
n_atoms_counter: 255
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.((((....((((....))))..(((.....))).(((....)))))))._
nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 25, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 24, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 23, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 37, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 36, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 35, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 4, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 3, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 2, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 1, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 48
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/AKR1B10_336_MUT-a3bf3014/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_336_MUT-a3bf3014/inputs/seq.fa: 1
curr_seq: _UGCUCACUCAGAAUCAUUUCUUACCAAAAAAUGGCCACGUUUGUGGAGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCUCACUCAGAAUCAUUUCUUACCAAAAAAUGGCCACGUUUGUGGAGCU
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 50 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: 255
n_atoms_counter: 255
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.((((....((((....))))..(((.....))).(((....)))))))._
nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 25, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 24, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 23, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 37, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 36, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 35, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 4, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 3, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 2, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 1, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 48
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/AKR1B10_336_MUT-a3bf3014/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_336_MUT-a3bf3014/inputs/seq.fa: 1
curr_seq: _UGCUCACUCAGAAUCAUUUCUUACCAAAAAAUGGCCACGUUUGUGGAGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCUCACUCAGAAUCAUUUCUUACCAAAAAAUGGCCACGUUUGUGGAGCU
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 50 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: 255
n_atoms_counter: 255
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.((((....((((....))))..(((.....))).(((....)))))))._
nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 25, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 24, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 23, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 37, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 36, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 35, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 4, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 3, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 2, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 1, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 48
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/AKR1B10_336_MUT-a3bf3014/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_336_MUT-a3bf3014/inputs/seq.fa: 1
curr_seq: _UGCUCACUCAGAAUCAUUUCUUACCAAAAAAUGGCCACGUUUGUGGAGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCUCACUCAGAAUCAUUUCUUACCAAAAAAUGGCCACGUUUGUGGAGCU
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 50 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: 255
n_atoms_counter: 255
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.((((....((((....))))..(((.....))).(((....)))))))._
nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 25, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 24, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 23, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 37, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 36, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 35, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 4, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 3, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 2, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 1, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 48
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/AKR1B10_336_MUT-a3bf3014/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_336_MUT-a3bf3014/inputs/seq.fa: 1
curr_seq: _UGCUCACUCAGAAUCAUUUCUUACCAAAAAAUGGCCACGUUUGUGGAGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCUCACUCAGAAUCAUUUCUUACCAAAAAAUGGCCACGUUUGUGGAGCU
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 50 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: 255
n_atoms_counter: 255
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.((((....((((....))))..(((.....))).(((....)))))))._
nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 25, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 24, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 23, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 37, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 36, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 35, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 4, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 3, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 2, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 1, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 48
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/AKR1B10_336_MUT-a3bf3014/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_336_MUT-a3bf3014/inputs/seq.fa: 1
curr_seq: _UGCUCACUCAGAAUCAUUUCUUACCAAAAAAUGGCCACGUUUGUGGAGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCUCACUCAGAAUCAUUUCUUACCAAAAAAUGGCCACGUUUGUGGAGCU
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 50 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: 255
n_atoms_counter: 255
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.((((....((((....))))..(((.....))).(((....)))))))._
nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 25, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 24, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 23, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 37, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 36, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 35, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 4, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 3, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 2, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 1, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 48
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/AKR1B10_336_MUT-a3bf3014/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_336_MUT-a3bf3014/inputs/seq.fa: 1
curr_seq: _UGCUCACUCAGAAUCAUUUCUUACCAAAAAAUGGCCACGUUUGUGGAGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCUCACUCAGAAUCAUUUCUUACCAAAAAAUGGCCACGUUUGUGGAGCU
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 50 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: 255
n_atoms_counter: 255
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.((((....((((....))))..(((.....))).(((....)))))))._
nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 25, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 24, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 23, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 37, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 36, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 35, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 4, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 3, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 2, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 1, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 48
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/AKR1B10_336_MUT-a3bf3014/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_336_MUT-a3bf3014/inputs/seq.fa: 1
curr_seq: _UGCUCACUCAGAAUCAUUUCUUACCAAAAAAUGGCCACGUUUGUGGAGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCUCACUCAGAAUCAUUUCUUACCAAAAAAUGGCCACGUUUGUGGAGCU
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 50 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: 255
n_atoms_counter: 255
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.((((....((((....))))..(((.....))).(((....)))))))._
nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 25, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 24, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 23, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 37, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 36, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 35, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 4, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 3, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 2, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 1, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 48
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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: 157.741566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 157.741566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.307765 (E_RNA)
where:
Base-Base interactions energy: -6.362
where: short stacking energy: -6.362
Base-Backbone interact. energy: -0.000
local terms energy: -194.945685
where:
bonds (distance) C4'-P energy: -48.579
bonds (distance) P-C4' energy: -45.627
flat angles C4'-P-C4' energy: -36.711
flat angles P-C4'-P energy: -41.994
tors. eta vs tors. theta energy: -22.035
Dist. restrs. and SS energy: 359.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 157.741566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 157.741566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.307765 (E_RNA)
where:
Base-Base interactions energy: -6.362
where: short stacking energy: -6.362
Base-Backbone interact. energy: -0.000
local terms energy: -194.945685
where:
bonds (distance) C4'-P energy: -48.579
bonds (distance) P-C4' energy: -45.627
flat angles C4'-P-C4' energy: -36.711
flat angles P-C4'-P energy: -41.994
tors. eta vs tors. theta energy: -22.035
Dist. restrs. and SS energy: 359.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 157.741566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 157.741566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.307765 (E_RNA)
where:
Base-Base interactions energy: -6.362
where: short stacking energy: -6.362
Base-Backbone interact. energy: -0.000
local terms energy: -194.945685
where:
bonds (distance) C4'-P energy: -48.579
bonds (distance) P-C4' energy: -45.627
flat angles C4'-P-C4' energy: -36.711
flat angles P-C4'-P energy: -41.994
tors. eta vs tors. theta energy: -22.035
Dist. restrs. and SS energy: 359.049 (S_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: 157.741566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 157.741566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.307765 (E_RNA)
where:
Base-Base interactions energy: -6.362
where: short stacking energy: -6.362
Base-Backbone interact. energy: -0.000
local terms energy: -194.945685
where:
bonds (distance) C4'-P energy: -48.579
bonds (distance) P-C4' energy: -45.627
flat angles C4'-P-C4' energy: -36.711
flat angles P-C4'-P energy: -41.994
tors. eta vs tors. theta energy: -22.035
Dist. restrs. and SS energy: 359.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 157.741566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 157.741566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.307765 (E_RNA)
where:
Base-Base interactions energy: -6.362
where: short stacking energy: -6.362
Base-Backbone interact. energy: -0.000
local terms energy: -194.945685
where:
bonds (distance) C4'-P energy: -48.579
bonds (distance) P-C4' energy: -45.627
flat angles C4'-P-C4' energy: -36.711
flat angles P-C4'-P energy: -41.994
tors. eta vs tors. theta energy: -22.035
Dist. restrs. and SS energy: 359.049 (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: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 157.741566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 157.741566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.307765 (E_RNA)
where:
Base-Base interactions energy: -6.362
where: short stacking energy: -6.362
Base-Backbone interact. energy: -0.000
local terms energy: -194.945685
where:
bonds (distance) C4'-P energy: -48.579
bonds (distance) P-C4' energy: -45.627
flat angles C4'-P-C4' energy: -36.711
flat angles P-C4'-P energy: -41.994
tors. eta vs tors. theta energy: -22.035
Dist. restrs. and SS energy: 359.049 (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: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 157.741566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 157.741566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.307765 (E_RNA)
where:
Base-Base interactions energy: -6.362
where: short stacking energy: -6.362
Base-Backbone interact. energy: -0.000
local terms energy: -194.945685
where:
bonds (distance) C4'-P energy: -48.579
bonds (distance) P-C4' energy: -45.627
flat angles C4'-P-C4' energy: -36.711
flat angles P-C4'-P energy: -41.994
tors. eta vs tors. theta energy: -22.035
Dist. restrs. and SS energy: 359.049 (S_DIST_RNA)
chem. 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: 157.741566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 157.741566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.307765 (E_RNA)
where:
Base-Base interactions energy: -6.362
where: short stacking energy: -6.362
Base-Backbone interact. energy: -0.000
local terms energy: -194.945685
where:
bonds (distance) C4'-P energy: -48.579
bonds (distance) P-C4' energy: -45.627
flat angles C4'-P-C4' energy: -36.711
flat angles P-C4'-P energy: -41.994
tors. eta vs tors. theta energy: -22.035
Dist. restrs. and SS energy: 359.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 157.741566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 157.741566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.307765 (E_RNA)
where:
Base-Base interactions energy: -6.362
where: short stacking energy: -6.362
Base-Backbone interact. energy: -0.000
local terms energy: -194.945685
where:
bonds (distance) C4'-P energy: -48.579
bonds (distance) P-C4' energy: -45.627
flat angles C4'-P-C4' energy: -36.711
flat angles P-C4'-P energy: -41.994
tors. eta vs tors. theta energy: -22.035
Dist. restrs. and SS energy: 359.049 (S_DIST_RNA)
chem. 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: 157.741566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 157.741566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.307765 (E_RNA)
where:
Base-Base interactions energy: -6.362
where: short stacking energy: -6.362
Base-Backbone interact. energy: -0.000
local terms energy: -194.945685
where:
bonds (distance) C4'-P energy: -48.579
bonds (distance) P-C4' energy: -45.627
flat angles C4'-P-C4' energy: -36.711
flat angles P-C4'-P energy: -41.994
tors. eta vs tors. theta energy: -22.035
Dist. restrs. and SS energy: 359.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -396.352664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.352664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.228809 (E_RNA)
where:
Base-Base interactions energy: -258.274
where: short stacking energy: -105.684
Base-Backbone interact. energy: -1.869
local terms energy: -142.085568
where:
bonds (distance) C4'-P energy: -33.992
bonds (distance) P-C4' energy: -22.756
flat angles C4'-P-C4' energy: -32.728
flat angles P-C4'-P energy: -20.333
tors. eta vs tors. theta energy: -32.278
Dist. restrs. and SS energy: 5.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -384.890478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.890478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.322650 (E_RNA)
where:
Base-Base interactions energy: -254.886
where: short stacking energy: -111.094
Base-Backbone interact. energy: 1.110
local terms energy: -135.546589
where:
bonds (distance) C4'-P energy: -27.345
bonds (distance) P-C4' energy: -33.106
flat angles C4'-P-C4' energy: -34.654
flat angles P-C4'-P energy: -15.340
tors. eta vs tors. theta energy: -25.102
Dist. restrs. and SS energy: 4.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -309.224741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.224741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.665389 (E_RNA)
where:
Base-Base interactions energy: -199.076
where: short stacking energy: -82.525
Base-Backbone interact. energy: -0.199
local terms energy: -123.390998
where:
bonds (distance) C4'-P energy: -29.662
bonds (distance) P-C4' energy: -35.067
flat angles C4'-P-C4' energy: -23.683
flat angles P-C4'-P energy: -18.562
tors. eta vs tors. theta energy: -16.417
Dist. restrs. and SS energy: 13.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -377.516270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.516270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.033855 (E_RNA)
where:
Base-Base interactions energy: -261.143
where: short stacking energy: -100.541
Base-Backbone interact. energy: -0.538
local terms energy: -117.353303
where:
bonds (distance) C4'-P energy: -27.093
bonds (distance) P-C4' energy: -32.199
flat angles C4'-P-C4' energy: -27.021
flat angles P-C4'-P energy: -13.065
tors. eta vs tors. theta energy: -17.974
Dist. restrs. and SS energy: 1.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -416.582560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.582560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.033889 (E_RNA)
where:
Base-Base interactions energy: -281.776
where: short stacking energy: -126.604
Base-Backbone interact. energy: 1.442
local terms energy: -137.699685
where:
bonds (distance) C4'-P energy: -23.028
bonds (distance) P-C4' energy: -32.215
flat angles C4'-P-C4' energy: -31.450
flat angles P-C4'-P energy: -20.272
tors. eta vs tors. theta energy: -30.734
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: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -378.844143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.844143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.760161 (E_RNA)
where:
Base-Base interactions energy: -264.013
where: short stacking energy: -111.679
Base-Backbone interact. energy: 3.352
local terms energy: -122.099415
where:
bonds (distance) C4'-P energy: -25.359
bonds (distance) P-C4' energy: -27.592
flat angles C4'-P-C4' energy: -32.767
flat angles P-C4'-P energy: -16.756
tors. eta vs tors. theta energy: -19.625
Dist. restrs. and SS energy: 3.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -344.889820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.889820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.304777 (E_RNA)
where:
Base-Base interactions energy: -223.775
where: short stacking energy: -90.177
Base-Backbone interact. energy: -0.100
local terms energy: -127.430009
where:
bonds (distance) C4'-P energy: -29.339
bonds (distance) P-C4' energy: -32.724
flat angles C4'-P-C4' energy: -26.717
flat angles P-C4'-P energy: -21.232
tors. eta vs tors. theta energy: -17.418
Dist. restrs. and SS energy: 6.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -352.297488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.297488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.182225 (E_RNA)
where:
Base-Base interactions energy: -231.166
where: short stacking energy: -88.872
Base-Backbone interact. energy: -2.043
local terms energy: -124.973628
where:
bonds (distance) C4'-P energy: -26.304
bonds (distance) P-C4' energy: -26.289
flat angles C4'-P-C4' energy: -24.937
flat angles P-C4'-P energy: -23.062
tors. eta vs tors. theta energy: -24.382
Dist. restrs. and SS energy: 5.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -409.927079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.927079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.991768 (E_RNA)
where:
Base-Base interactions energy: -269.913
where: short stacking energy: -108.357
Base-Backbone interact. energy: -0.984
local terms energy: -139.094195
where:
bonds (distance) C4'-P energy: -21.955
bonds (distance) P-C4' energy: -30.978
flat angles C4'-P-C4' energy: -36.022
flat angles P-C4'-P energy: -18.397
tors. eta vs tors. theta energy: -31.741
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: 10, replica: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -307.144767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.144767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.794508 (E_RNA)
where:
Base-Base interactions energy: -224.654
where: short stacking energy: -84.016
Base-Backbone interact. energy: 2.190
local terms energy: -89.330276
where:
bonds (distance) C4'-P energy: -19.496
bonds (distance) P-C4' energy: -24.345
flat angles C4'-P-C4' energy: -23.171
flat angles P-C4'-P energy: -17.645
tors. eta vs tors. theta energy: -4.674
Dist. restrs. and SS energy: 4.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -403.051570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.051570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.386560 (E_RNA)
where:
Base-Base interactions energy: -261.254
where: short stacking energy: -108.468
Base-Backbone interact. energy: -0.591
local terms energy: -149.542301
where:
bonds (distance) C4'-P energy: -36.929
bonds (distance) P-C4' energy: -29.172
flat angles C4'-P-C4' energy: -33.317
flat angles P-C4'-P energy: -18.627
tors. eta vs tors. theta energy: -31.498
Dist. restrs. and SS energy: 8.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -428.886221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.886221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.897872 (E_RNA)
where:
Base-Base interactions energy: -277.797
where: short stacking energy: -110.995
Base-Backbone interact. energy: -0.215
local terms energy: -154.885937
where:
bonds (distance) C4'-P energy: -38.488
bonds (distance) P-C4' energy: -37.611
flat angles C4'-P-C4' energy: -37.515
flat angles P-C4'-P energy: -16.673
tors. eta vs tors. theta energy: -24.598
Dist. restrs. and SS energy: 4.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -355.186211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.186211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.912306 (E_RNA)
where:
Base-Base interactions energy: -216.233
where: short stacking energy: -82.748
Base-Backbone interact. energy: -2.112
local terms energy: -146.567103
where:
bonds (distance) C4'-P energy: -37.559
bonds (distance) P-C4' energy: -38.577
flat angles C4'-P-C4' energy: -30.280
flat angles P-C4'-P energy: -23.487
tors. eta vs tors. theta energy: -16.664
Dist. restrs. and SS energy: 9.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -453.011047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.011047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.345029 (E_RNA)
where:
Base-Base interactions energy: -317.757
where: short stacking energy: -123.297
Base-Backbone interact. energy: -1.491
local terms energy: -134.097719
where:
bonds (distance) C4'-P energy: -20.848
bonds (distance) P-C4' energy: -33.077
flat angles C4'-P-C4' energy: -29.826
flat angles P-C4'-P energy: -18.832
tors. eta vs tors. theta energy: -31.514
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: 4
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -427.007466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.007466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.710082 (E_RNA)
where:
Base-Base interactions energy: -301.193
where: short stacking energy: -119.574
Base-Backbone interact. energy: 2.310
local terms energy: -128.827061
where:
bonds (distance) C4'-P energy: -31.043
bonds (distance) P-C4' energy: -19.505
flat angles C4'-P-C4' energy: -34.746
flat angles P-C4'-P energy: -14.723
tors. eta vs tors. theta energy: -28.810
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -425.118912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.118912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.214173 (E_RNA)
where:
Base-Base interactions energy: -294.939
where: short stacking energy: -119.901
Base-Backbone interact. energy: -0.845
local terms energy: -129.429676
where:
bonds (distance) C4'-P energy: -31.265
bonds (distance) P-C4' energy: -23.380
flat angles C4'-P-C4' energy: -30.466
flat angles P-C4'-P energy: -17.106
tors. eta vs tors. theta energy: -27.213
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: 7, replica: 6
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -416.307641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.307641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.405610 (E_RNA)
where:
Base-Base interactions energy: -281.298
where: short stacking energy: -112.155
Base-Backbone interact. energy: -1.797
local terms energy: -134.310434
where:
bonds (distance) C4'-P energy: -30.207
bonds (distance) P-C4' energy: -31.688
flat angles C4'-P-C4' energy: -26.571
flat angles P-C4'-P energy: -15.831
tors. eta vs tors. theta energy: -30.013
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: 8, replica: 9
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -431.864771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.864771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.426996 (E_RNA)
where:
Base-Base interactions energy: -286.576
where: short stacking energy: -111.235
Base-Backbone interact. energy: -1.340
local terms energy: -144.510157
where:
bonds (distance) C4'-P energy: -33.584
bonds (distance) P-C4' energy: -24.186
flat angles C4'-P-C4' energy: -26.818
flat angles P-C4'-P energy: -20.142
tors. eta vs tors. theta energy: -39.781
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -356.154822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.154822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.664287 (E_RNA)
where:
Base-Base interactions energy: -250.672
where: short stacking energy: -88.783
Base-Backbone interact. energy: -1.695
local terms energy: -110.297159
where:
bonds (distance) C4'-P energy: -30.087
bonds (distance) P-C4' energy: -24.884
flat angles C4'-P-C4' energy: -28.317
flat angles P-C4'-P energy: -16.669
tors. eta vs tors. theta energy: -10.340
Dist. restrs. and SS energy: 6.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -385.811015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.811015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.490853 (E_RNA)
where:
Base-Base interactions energy: -269.379
where: short stacking energy: -101.955
Base-Backbone interact. energy: -0.958
local terms energy: -116.153954
where:
bonds (distance) C4'-P energy: -25.980
bonds (distance) P-C4' energy: -23.091
flat angles C4'-P-C4' energy: -30.327
flat angles P-C4'-P energy: -11.403
tors. eta vs tors. theta energy: -25.353
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -457.862480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.862480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.728662 (E_RNA)
where:
Base-Base interactions energy: -313.037
where: short stacking energy: -118.874
Base-Backbone interact. energy: -1.052
local terms energy: -148.639428
where:
bonds (distance) C4'-P energy: -31.170
bonds (distance) P-C4' energy: -37.375
flat angles C4'-P-C4' energy: -31.507
flat angles P-C4'-P energy: -22.149
tors. eta vs tors. theta energy: -26.437
Dist. restrs. and SS energy: 4.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -415.733682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.733682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.578182 (E_RNA)
where:
Base-Base interactions energy: -266.405
where: short stacking energy: -124.649
Base-Backbone interact. energy: -1.121
local terms energy: -158.052384
where:
bonds (distance) C4'-P energy: -29.782
bonds (distance) P-C4' energy: -34.207
flat angles C4'-P-C4' energy: -34.012
flat angles P-C4'-P energy: -27.144
tors. eta vs tors. theta energy: -32.908
Dist. restrs. and SS energy: 9.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -477.161185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.161185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.975367 (E_RNA)
where:
Base-Base interactions energy: -320.730
where: short stacking energy: -130.441
Base-Backbone interact. energy: 0.760
local terms energy: -163.004999
where:
bonds (distance) C4'-P energy: -32.954
bonds (distance) P-C4' energy: -34.018
flat angles C4'-P-C4' energy: -38.336
flat angles P-C4'-P energy: -26.374
tors. eta vs tors. theta energy: -31.324
Dist. restrs. and SS energy: 5.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -364.326249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.326249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.161362 (E_RNA)
where:
Base-Base interactions energy: -232.036
where: short stacking energy: -97.339
Base-Backbone interact. energy: -0.567
local terms energy: -136.558756
where:
bonds (distance) C4'-P energy: -22.361
bonds (distance) P-C4' energy: -32.573
flat angles C4'-P-C4' energy: -32.538
flat angles P-C4'-P energy: -17.815
tors. eta vs tors. theta energy: -31.271
Dist. restrs. and SS energy: 4.835 (S_DIST_RNA)
chem. 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: -452.233242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.233242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.407625 (E_RNA)
where:
Base-Base interactions energy: -301.624
where: short stacking energy: -120.720
Base-Backbone interact. energy: 0.790
local terms energy: -151.572831
where:
bonds (distance) C4'-P energy: -25.919
bonds (distance) P-C4' energy: -31.461
flat angles C4'-P-C4' energy: -35.730
flat angles P-C4'-P energy: -26.752
tors. eta vs tors. theta energy: -31.711
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -447.421135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.421135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.942729 (E_RNA)
where:
Base-Base interactions energy: -302.873
where: short stacking energy: -114.687
Base-Backbone interact. energy: -0.590
local terms energy: -146.479220
where:
bonds (distance) C4'-P energy: -36.124
bonds (distance) P-C4' energy: -36.218
flat angles C4'-P-C4' energy: -29.351
flat angles P-C4'-P energy: -16.191
tors. eta vs tors. theta energy: -28.595
Dist. restrs. and SS energy: 2.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -431.742684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.742684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.974104 (E_RNA)
where:
Base-Base interactions energy: -285.508
where: short stacking energy: -107.359
Base-Backbone interact. energy: -0.269
local terms energy: -147.197508
where:
bonds (distance) C4'-P energy: -28.261
bonds (distance) P-C4' energy: -32.159
flat angles C4'-P-C4' energy: -35.642
flat angles P-C4'-P energy: -20.403
tors. eta vs tors. theta energy: -30.731
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: 8, replica: 6
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -427.488809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.488809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.806940 (E_RNA)
where:
Base-Base interactions energy: -303.917
where: short stacking energy: -109.843
Base-Backbone interact. energy: 3.536
local terms energy: -127.426807
where:
bonds (distance) C4'-P energy: -24.531
bonds (distance) P-C4' energy: -28.971
flat angles C4'-P-C4' energy: -26.752
flat angles P-C4'-P energy: -20.080
tors. eta vs tors. theta energy: -27.094
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -393.097497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.097497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.779577 (E_RNA)
where:
Base-Base interactions energy: -261.709
where: short stacking energy: -110.343
Base-Backbone interact. energy: -0.195
local terms energy: -131.874882
where:
bonds (distance) C4'-P energy: -27.233
bonds (distance) P-C4' energy: -31.144
flat angles C4'-P-C4' energy: -28.485
flat angles P-C4'-P energy: -15.771
tors. eta vs tors. theta energy: -29.241
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -367.103092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.103092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.967852 (E_RNA)
where:
Base-Base interactions energy: -256.827
where: short stacking energy: -96.884
Base-Backbone interact. energy: -0.951
local terms energy: -110.190322
where:
bonds (distance) C4'-P energy: -20.731
bonds (distance) P-C4' energy: -28.388
flat angles C4'-P-C4' energy: -31.958
flat angles P-C4'-P energy: -9.473
tors. eta vs tors. theta energy: -19.640
Dist. restrs. and SS energy: 0.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -469.320069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.320069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.516634 (E_RNA)
where:
Base-Base interactions energy: -321.721
where: short stacking energy: -123.044
Base-Backbone interact. energy: -0.388
local terms energy: -151.407152
where:
bonds (distance) C4'-P energy: -30.239
bonds (distance) P-C4' energy: -33.510
flat angles C4'-P-C4' energy: -36.753
flat angles P-C4'-P energy: -19.846
tors. eta vs tors. theta energy: -31.060
Dist. restrs. and SS energy: 4.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -503.813657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.813657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.385699 (E_RNA)
where:
Base-Base interactions energy: -343.445
where: short stacking energy: -150.672
Base-Backbone interact. energy: -1.110
local terms energy: -164.830832
where:
bonds (distance) C4'-P energy: -33.014
bonds (distance) P-C4' energy: -30.115
flat angles C4'-P-C4' energy: -36.312
flat angles P-C4'-P energy: -25.277
tors. eta vs tors. theta energy: -40.112
Dist. restrs. and SS energy: 5.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -400.109263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.109263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.066127 (E_RNA)
where:
Base-Base interactions energy: -270.768
where: short stacking energy: -108.636
Base-Backbone interact. energy: -0.212
local terms energy: -136.085692
where:
bonds (distance) C4'-P energy: -33.402
bonds (distance) P-C4' energy: -34.194
flat angles C4'-P-C4' energy: -32.952
flat angles P-C4'-P energy: -8.957
tors. eta vs tors. theta energy: -26.581
Dist. restrs. and SS energy: 6.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -460.072423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.072423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.027854 (E_RNA)
where:
Base-Base interactions energy: -313.660
where: short stacking energy: -137.468
Base-Backbone interact. energy: -0.333
local terms energy: -147.034998
where:
bonds (distance) C4'-P energy: -26.213
bonds (distance) P-C4' energy: -37.269
flat angles C4'-P-C4' energy: -29.016
flat angles P-C4'-P energy: -20.279
tors. eta vs tors. theta energy: -34.258
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -352.540953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.540953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.203075 (E_RNA)
where:
Base-Base interactions energy: -224.824
where: short stacking energy: -89.550
Base-Backbone interact. energy: -0.032
local terms energy: -139.346608
where:
bonds (distance) C4'-P energy: -35.344
bonds (distance) P-C4' energy: -31.424
flat angles C4'-P-C4' energy: -27.851
flat angles P-C4'-P energy: -16.195
tors. eta vs tors. theta energy: -28.532
Dist. restrs. and SS energy: 11.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -451.880018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.880018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.844034 (E_RNA)
where:
Base-Base interactions energy: -306.846
where: short stacking energy: -120.858
Base-Backbone interact. energy: 0.845
local terms energy: -147.842907
where:
bonds (distance) C4'-P energy: -32.314
bonds (distance) P-C4' energy: -29.528
flat angles C4'-P-C4' energy: -33.893
flat angles P-C4'-P energy: -20.403
tors. eta vs tors. theta energy: -31.704
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: 7, replica: 9
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -411.583905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.583905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.389113 (E_RNA)
where:
Base-Base interactions energy: -268.544
where: short stacking energy: -114.305
Base-Backbone interact. energy: 0.544
local terms energy: -144.389306
where:
bonds (distance) C4'-P energy: -22.863
bonds (distance) P-C4' energy: -33.691
flat angles C4'-P-C4' energy: -33.636
flat angles P-C4'-P energy: -23.091
tors. eta vs tors. theta energy: -31.108
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -412.034862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.034862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.068228 (E_RNA)
where:
Base-Base interactions energy: -279.150
where: short stacking energy: -113.197
Base-Backbone interact. energy: -0.634
local terms energy: -133.284390
where:
bonds (distance) C4'-P energy: -29.181
bonds (distance) P-C4' energy: -27.906
flat angles C4'-P-C4' energy: -31.089
flat angles P-C4'-P energy: -19.563
tors. eta vs tors. theta energy: -25.545
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: 9, replica: 10
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -395.780230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.780230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.442813 (E_RNA)
where:
Base-Base interactions energy: -267.289
where: short stacking energy: -103.782
Base-Backbone interact. energy: -1.181
local terms energy: -127.972656
where:
bonds (distance) C4'-P energy: -27.434
bonds (distance) P-C4' energy: -27.355
flat angles C4'-P-C4' energy: -26.249
flat angles P-C4'-P energy: -17.128
tors. eta vs tors. theta energy: -29.807
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -336.435628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.435628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.284155 (E_RNA)
where:
Base-Base interactions energy: -226.177
where: short stacking energy: -92.326
Base-Backbone interact. energy: 2.353
local terms energy: -117.460240
where:
bonds (distance) C4'-P energy: -27.514
bonds (distance) P-C4' energy: -29.025
flat angles C4'-P-C4' energy: -29.075
flat angles P-C4'-P energy: -18.549
tors. eta vs tors. theta energy: -13.298
Dist. restrs. and SS energy: 4.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -505.795507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.795507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.847061 (E_RNA)
where:
Base-Base interactions energy: -346.440
where: short stacking energy: -148.189
Base-Backbone interact. energy: -0.649
local terms energy: -158.758776
where:
bonds (distance) C4'-P energy: -29.559
bonds (distance) P-C4' energy: -35.875
flat angles C4'-P-C4' energy: -34.247
flat angles P-C4'-P energy: -26.681
tors. eta vs tors. theta energy: -32.397
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -456.439269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.439269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.827164 (E_RNA)
where:
Base-Base interactions energy: -309.615
where: short stacking energy: -113.331
Base-Backbone interact. energy: -0.757
local terms energy: -150.455707
where:
bonds (distance) C4'-P energy: -35.552
bonds (distance) P-C4' energy: -35.141
flat angles C4'-P-C4' energy: -33.900
flat angles P-C4'-P energy: -18.894
tors. eta vs tors. theta energy: -26.969
Dist. restrs. and SS energy: 4.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -484.300889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.300889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.444240 (E_RNA)
where:
Base-Base interactions energy: -323.307
where: short stacking energy: -135.622
Base-Backbone interact. energy: -0.572
local terms energy: -160.565819
where:
bonds (distance) C4'-P energy: -32.694
bonds (distance) P-C4' energy: -32.492
flat angles C4'-P-C4' energy: -32.875
flat angles P-C4'-P energy: -21.879
tors. eta vs tors. theta energy: -40.626
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -415.691222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.691222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.678681 (E_RNA)
where:
Base-Base interactions energy: -269.265
where: short stacking energy: -121.816
Base-Backbone interact. energy: -0.335
local terms energy: -157.078860
where:
bonds (distance) C4'-P energy: -29.178
bonds (distance) P-C4' energy: -33.771
flat angles C4'-P-C4' energy: -39.610
flat angles P-C4'-P energy: -23.698
tors. eta vs tors. theta energy: -30.822
Dist. restrs. and SS energy: 10.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -499.796315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.796315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.645270 (E_RNA)
where:
Base-Base interactions energy: -338.034
where: short stacking energy: -137.352
Base-Backbone interact. energy: 0.602
local terms energy: -163.213610
where:
bonds (distance) C4'-P energy: -27.525
bonds (distance) P-C4' energy: -35.792
flat angles C4'-P-C4' energy: -36.511
flat angles P-C4'-P energy: -23.939
tors. eta vs tors. theta energy: -39.447
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: 6, replica: 3
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -350.882456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.882456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.268312 (E_RNA)
where:
Base-Base interactions energy: -245.806
where: short stacking energy: -81.812
Base-Backbone interact. energy: -1.518
local terms energy: -110.943981
where:
bonds (distance) C4'-P energy: -19.001
bonds (distance) P-C4' energy: -30.817
flat angles C4'-P-C4' energy: -28.846
flat angles P-C4'-P energy: -14.956
tors. eta vs tors. theta energy: -17.324
Dist. restrs. and SS energy: 7.386 (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: 9
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -403.359201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.359201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.084731 (E_RNA)
where:
Base-Base interactions energy: -273.219
where: short stacking energy: -113.556
Base-Backbone interact. energy: -0.604
local terms energy: -130.262019
where:
bonds (distance) C4'-P energy: -31.332
bonds (distance) P-C4' energy: -20.746
flat angles C4'-P-C4' energy: -35.621
flat angles P-C4'-P energy: -21.745
tors. eta vs tors. theta energy: -20.819
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -418.142056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.142056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.426470 (E_RNA)
where:
Base-Base interactions energy: -299.427
where: short stacking energy: -104.717
Base-Backbone interact. energy: -1.756
local terms energy: -117.243495
where:
bonds (distance) C4'-P energy: -23.080
bonds (distance) P-C4' energy: -26.213
flat angles C4'-P-C4' energy: -20.579
flat angles P-C4'-P energy: -21.747
tors. eta vs tors. theta energy: -25.625
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: 10
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -399.222215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.222215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.367393 (E_RNA)
where:
Base-Base interactions energy: -265.787
where: short stacking energy: -96.315
Base-Backbone interact. energy: -0.152
local terms energy: -133.428162
where:
bonds (distance) C4'-P energy: -30.755
bonds (distance) P-C4' energy: -30.509
flat angles C4'-P-C4' energy: -30.701
flat angles P-C4'-P energy: -13.373
tors. eta vs tors. theta energy: -28.091
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: 10, replica: 8
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -327.377856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.377856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.185077 (E_RNA)
where:
Base-Base interactions energy: -240.550
where: short stacking energy: -88.174
Base-Backbone interact. energy: -0.218
local terms energy: -99.416318
where:
bonds (distance) C4'-P energy: -25.312
bonds (distance) P-C4' energy: -25.194
flat angles C4'-P-C4' energy: -16.957
flat angles P-C4'-P energy: -13.789
tors. eta vs tors. theta energy: -18.165
Dist. restrs. and SS energy: 12.807 (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: 5
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -499.660152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.660152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.715544 (E_RNA)
where:
Base-Base interactions energy: -348.196
where: short stacking energy: -140.050
Base-Backbone interact. energy: 2.375
local terms energy: -153.894367
where:
bonds (distance) C4'-P energy: -34.081
bonds (distance) P-C4' energy: -35.447
flat angles C4'-P-C4' energy: -39.896
flat angles P-C4'-P energy: -19.523
tors. eta vs tors. theta energy: -24.949
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -482.533037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.533037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.536557 (E_RNA)
where:
Base-Base interactions energy: -327.399
where: short stacking energy: -129.313
Base-Backbone interact. energy: -0.550
local terms energy: -154.587527
where:
bonds (distance) C4'-P energy: -29.093
bonds (distance) P-C4' energy: -31.728
flat angles C4'-P-C4' energy: -34.554
flat angles P-C4'-P energy: -23.739
tors. eta vs tors. theta energy: -35.474
Dist. restrs. and SS energy: 0.004 (S_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: -432.085188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.085188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.320156 (E_RNA)
where:
Base-Base interactions energy: -285.588
where: short stacking energy: -121.840
Base-Backbone interact. energy: 0.579
local terms energy: -152.311196
where:
bonds (distance) C4'-P energy: -27.554
bonds (distance) P-C4' energy: -33.123
flat angles C4'-P-C4' energy: -34.078
flat angles P-C4'-P energy: -23.585
tors. eta vs tors. theta energy: -33.971
Dist. restrs. and SS energy: 5.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -502.335955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.335955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.931650 (E_RNA)
where:
Base-Base interactions energy: -343.945
where: short stacking energy: -143.095
Base-Backbone interact. energy: -0.735
local terms energy: -158.252036
where:
bonds (distance) C4'-P energy: -30.629
bonds (distance) P-C4' energy: -33.508
flat angles C4'-P-C4' energy: -32.848
flat angles P-C4'-P energy: -21.457
tors. eta vs tors. theta energy: -39.810
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -402.120448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.120448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.756017 (E_RNA)
where:
Base-Base interactions energy: -283.414
where: short stacking energy: -102.929
Base-Backbone interact. energy: -1.078
local terms energy: -121.263973
where:
bonds (distance) C4'-P energy: -24.734
bonds (distance) P-C4' energy: -27.482
flat angles C4'-P-C4' energy: -22.405
flat angles P-C4'-P energy: -20.252
tors. eta vs tors. theta energy: -26.391
Dist. restrs. and SS energy: 3.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -397.622970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.622970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.012071 (E_RNA)
where:
Base-Base interactions energy: -271.861
where: short stacking energy: -96.706
Base-Backbone interact. energy: -0.661
local terms energy: -125.489497
where:
bonds (distance) C4'-P energy: -27.805
bonds (distance) P-C4' energy: -30.881
flat angles C4'-P-C4' energy: -32.957
flat angles P-C4'-P energy: -17.869
tors. eta vs tors. theta energy: -15.978
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: 7, replica: 3
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -350.127809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.127809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.550156 (E_RNA)
where:
Base-Base interactions energy: -220.024
where: short stacking energy: -91.810
Base-Backbone interact. energy: -0.400
local terms energy: -138.125468
where:
bonds (distance) C4'-P energy: -32.831
bonds (distance) P-C4' energy: -31.735
flat angles C4'-P-C4' energy: -29.485
flat angles P-C4'-P energy: -11.846
tors. eta vs tors. theta energy: -32.229
Dist. restrs. and SS energy: 8.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -443.390802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.390802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.494928 (E_RNA)
where:
Base-Base interactions energy: -319.008
where: short stacking energy: -114.666
Base-Backbone interact. energy: 0.412
local terms energy: -124.899102
where:
bonds (distance) C4'-P energy: -27.052
bonds (distance) P-C4' energy: -25.589
flat angles C4'-P-C4' energy: -29.729
flat angles P-C4'-P energy: -20.319
tors. eta vs tors. theta energy: -22.210
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: 9, replica: 10
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -369.496693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.496693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.853018 (E_RNA)
where:
Base-Base interactions energy: -257.479
where: short stacking energy: -93.252
Base-Backbone interact. energy: -0.644
local terms energy: -111.730586
where:
bonds (distance) C4'-P energy: -27.990
bonds (distance) P-C4' energy: -20.954
flat angles C4'-P-C4' energy: -25.356
flat angles P-C4'-P energy: -17.501
tors. eta vs tors. theta energy: -19.929
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: 10, replica: 8
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -392.716682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.716682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.187007 (E_RNA)
where:
Base-Base interactions energy: -273.321
where: short stacking energy: -107.656
Base-Backbone interact. energy: 1.852
local terms energy: -121.717359
where:
bonds (distance) C4'-P energy: -27.317
bonds (distance) P-C4' energy: -19.768
flat angles C4'-P-C4' energy: -30.543
flat angles P-C4'-P energy: -18.902
tors. eta vs tors. theta energy: -25.188
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: 5
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -508.864844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.864844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.104860 (E_RNA)
where:
Base-Base interactions energy: -346.407
where: short stacking energy: -150.096
Base-Backbone interact. energy: -0.969
local terms energy: -161.728479
where:
bonds (distance) C4'-P energy: -34.862
bonds (distance) P-C4' energy: -35.844
flat angles C4'-P-C4' energy: -35.507
flat angles P-C4'-P energy: -21.164
tors. eta vs tors. theta energy: -34.352
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: 8
Temperature: 0.950000
Total energy: -523.083630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.083630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.511301 (E_RNA)
where:
Base-Base interactions energy: -355.585
where: short stacking energy: -153.847
Base-Backbone interact. energy: -0.391
local terms energy: -167.535395
where:
bonds (distance) C4'-P energy: -29.727
bonds (distance) P-C4' energy: -33.752
flat angles C4'-P-C4' energy: -34.309
flat angles P-C4'-P energy: -30.609
tors. eta vs tors. theta energy: -39.139
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: 8
Temperature: 1.000000
Total energy: -507.531131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.531131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.033036 (E_RNA)
where:
Base-Base interactions energy: -346.759
where: short stacking energy: -136.899
Base-Backbone interact. energy: -1.279
local terms energy: -159.994738
where:
bonds (distance) C4'-P energy: -27.129
bonds (distance) P-C4' energy: -31.598
flat angles C4'-P-C4' energy: -34.981
flat angles P-C4'-P energy: -24.604
tors. eta vs tors. theta energy: -41.682
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: 8
Temperature: 1.050000
Total energy: -398.883879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.883879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.949148 (E_RNA)
where:
Base-Base interactions energy: -245.079
where: short stacking energy: -107.459
Base-Backbone interact. energy: -2.979
local terms energy: -154.891486
where:
bonds (distance) C4'-P energy: -34.399
bonds (distance) P-C4' energy: -31.512
flat angles C4'-P-C4' energy: -36.525
flat angles P-C4'-P energy: -22.233
tors. eta vs tors. theta energy: -30.223
Dist. restrs. and SS energy: 4.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -439.786767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.786767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.537838 (E_RNA)
where:
Base-Base interactions energy: -295.803
where: short stacking energy: -113.371
Base-Backbone interact. energy: 1.850
local terms energy: -146.584928
where:
bonds (distance) C4'-P energy: -28.809
bonds (distance) P-C4' energy: -28.248
flat angles C4'-P-C4' energy: -39.513
flat angles P-C4'-P energy: -23.884
tors. eta vs tors. theta energy: -26.132
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -396.398501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.398501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.346526 (E_RNA)
where:
Base-Base interactions energy: -273.798
where: short stacking energy: -108.707
Base-Backbone interact. energy: -0.707
local terms energy: -130.842186
where:
bonds (distance) C4'-P energy: -28.042
bonds (distance) P-C4' energy: -28.170
flat angles C4'-P-C4' energy: -35.381
flat angles P-C4'-P energy: -18.943
tors. eta vs tors. theta energy: -20.307
Dist. restrs. and SS energy: 8.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -436.988446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.988446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.688533 (E_RNA)
where:
Base-Base interactions energy: -293.737
where: short stacking energy: -112.456
Base-Backbone interact. energy: 0.454
local terms energy: -144.406243
where:
bonds (distance) C4'-P energy: -29.879
bonds (distance) P-C4' energy: -27.796
flat angles C4'-P-C4' energy: -29.233
flat angles P-C4'-P energy: -23.443
tors. eta vs tors. theta energy: -34.055
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: 8, replica: 3
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -377.266984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.266984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.362794 (E_RNA)
where:
Base-Base interactions energy: -245.631
where: short stacking energy: -94.997
Base-Backbone interact. energy: -0.414
local terms energy: -133.317866
where:
bonds (distance) C4'-P energy: -31.173
bonds (distance) P-C4' energy: -34.257
flat angles C4'-P-C4' energy: -26.844
flat angles P-C4'-P energy: -22.125
tors. eta vs tors. theta energy: -18.919
Dist. restrs. and SS energy: 2.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -387.771779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.771779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.361348 (E_RNA)
where:
Base-Base interactions energy: -264.344
where: short stacking energy: -111.684
Base-Backbone interact. energy: -0.711
local terms energy: -123.306619
where:
bonds (distance) C4'-P energy: -32.957
bonds (distance) P-C4' energy: -23.046
flat angles C4'-P-C4' energy: -31.359
flat angles P-C4'-P energy: -14.877
tors. eta vs tors. theta energy: -21.068
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -382.562953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.562953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.254803 (E_RNA)
where:
Base-Base interactions energy: -267.287
where: short stacking energy: -104.548
Base-Backbone interact. energy: -1.415
local terms energy: -122.552579
where:
bonds (distance) C4'-P energy: -16.277
bonds (distance) P-C4' energy: -36.271
flat angles C4'-P-C4' energy: -25.318
flat angles P-C4'-P energy: -20.951
tors. eta vs tors. theta energy: -23.735
Dist. restrs. and SS energy: 8.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -509.746310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.746310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.882401 (E_RNA)
where:
Base-Base interactions energy: -347.987
where: short stacking energy: -144.867
Base-Backbone interact. energy: -1.126
local terms energy: -160.769400
where:
bonds (distance) C4'-P energy: -32.687
bonds (distance) P-C4' energy: -33.832
flat angles C4'-P-C4' energy: -36.001
flat angles P-C4'-P energy: -20.580
tors. eta vs tors. theta energy: -37.670
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: 7
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -509.618288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.618288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.688199 (E_RNA)
where:
Base-Base interactions energy: -353.092
where: short stacking energy: -156.748
Base-Backbone interact. energy: 2.801
local terms energy: -159.396688
where:
bonds (distance) C4'-P energy: -27.219
bonds (distance) P-C4' energy: -28.241
flat angles C4'-P-C4' energy: -32.932
flat angles P-C4'-P energy: -26.804
tors. eta vs tors. theta energy: -44.201
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -512.463125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.463125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.156837 (E_RNA)
where:
Base-Base interactions energy: -352.283
where: short stacking energy: -144.452
Base-Backbone interact. energy: -0.462
local terms energy: -160.411513
where:
bonds (distance) C4'-P energy: -35.895
bonds (distance) P-C4' energy: -29.443
flat angles C4'-P-C4' energy: -32.742
flat angles P-C4'-P energy: -19.940
tors. eta vs tors. theta energy: -42.392
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: 9
Temperature: 1.050000
Total energy: -470.834878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.834878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.803643 (E_RNA)
where:
Base-Base interactions energy: -342.167
where: short stacking energy: -123.368
Base-Backbone interact. energy: 0.375
local terms energy: -130.011489
where:
bonds (distance) C4'-P energy: -24.632
bonds (distance) P-C4' energy: -29.473
flat angles C4'-P-C4' energy: -29.494
flat angles P-C4'-P energy: -19.615
tors. eta vs tors. theta energy: -26.799
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: 5, replica: 2
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -396.591428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.591428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.943095 (E_RNA)
where:
Base-Base interactions energy: -250.822
where: short stacking energy: -97.459
Base-Backbone interact. energy: -1.700
local terms energy: -146.421730
where:
bonds (distance) C4'-P energy: -36.185
bonds (distance) P-C4' energy: -34.807
flat angles C4'-P-C4' energy: -32.475
flat angles P-C4'-P energy: -17.477
tors. eta vs tors. theta energy: -25.479
Dist. restrs. and SS energy: 2.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -457.145330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.145330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.372048 (E_RNA)
where:
Base-Base interactions energy: -322.441
where: short stacking energy: -118.722
Base-Backbone interact. energy: -2.448
local terms energy: -132.482277
where:
bonds (distance) C4'-P energy: -22.845
bonds (distance) P-C4' energy: -24.455
flat angles C4'-P-C4' energy: -28.801
flat angles P-C4'-P energy: -22.765
tors. eta vs tors. theta energy: -33.618
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: 1
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -413.789104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.789104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.838720 (E_RNA)
where:
Base-Base interactions energy: -288.651
where: short stacking energy: -110.081
Base-Backbone interact. energy: -1.219
local terms energy: -125.969046
where:
bonds (distance) C4'-P energy: -34.074
bonds (distance) P-C4' energy: -23.519
flat angles C4'-P-C4' energy: -27.011
flat angles P-C4'-P energy: -10.920
tors. eta vs tors. theta energy: -30.445
Dist. restrs. and SS energy: 2.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -412.531989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.531989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.571513 (E_RNA)
where:
Base-Base interactions energy: -281.292
where: short stacking energy: -111.739
Base-Backbone interact. energy: -0.729
local terms energy: -131.551195
where:
bonds (distance) C4'-P energy: -24.936
bonds (distance) P-C4' energy: -28.209
flat angles C4'-P-C4' energy: -31.239
flat angles P-C4'-P energy: -19.215
tors. eta vs tors. theta energy: -27.952
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -386.992482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.992482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.929922 (E_RNA)
where:
Base-Base interactions energy: -263.775
where: short stacking energy: -112.411
Base-Backbone interact. energy: 0.690
local terms energy: -128.844889
where:
bonds (distance) C4'-P energy: -27.764
bonds (distance) P-C4' energy: -26.858
flat angles C4'-P-C4' energy: -28.562
flat angles P-C4'-P energy: -27.474
tors. eta vs tors. theta energy: -18.187
Dist. restrs. and SS energy: 4.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -353.692406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.692406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.847712 (E_RNA)
where:
Base-Base interactions energy: -233.947
where: short stacking energy: -95.000
Base-Backbone interact. energy: -0.401
local terms energy: -123.499147
where:
bonds (distance) C4'-P energy: -32.421
bonds (distance) P-C4' energy: -31.072
flat angles C4'-P-C4' energy: -21.468
flat angles P-C4'-P energy: -20.367
tors. eta vs tors. theta energy: -18.170
Dist. restrs. and SS energy: 4.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -522.083311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.083311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.267268 (E_RNA)
where:
Base-Base interactions energy: -353.605
where: short stacking energy: -143.139
Base-Backbone interact. energy: -1.106
local terms energy: -167.556138
where:
bonds (distance) C4'-P energy: -34.020
bonds (distance) P-C4' energy: -33.386
flat angles C4'-P-C4' energy: -33.735
flat angles P-C4'-P energy: -25.926
tors. eta vs tors. theta energy: -40.489
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: 7
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -513.385045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.385045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.550228 (E_RNA)
where:
Base-Base interactions energy: -339.839
where: short stacking energy: -159.341
Base-Backbone interact. energy: 1.482
local terms energy: -175.193881
where:
bonds (distance) C4'-P energy: -37.399
bonds (distance) P-C4' energy: -33.664
flat angles C4'-P-C4' energy: -34.156
flat angles P-C4'-P energy: -25.379
tors. eta vs tors. theta energy: -44.596
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: 3, replica: 4
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -516.845745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.845745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.685429 (E_RNA)
where:
Base-Base interactions energy: -351.865
where: short stacking energy: -139.735
Base-Backbone interact. energy: -0.412
local terms energy: -165.407658
where:
bonds (distance) C4'-P energy: -37.451
bonds (distance) P-C4' energy: -32.142
flat angles C4'-P-C4' energy: -33.564
flat angles P-C4'-P energy: -22.263
tors. eta vs tors. theta energy: -39.987
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -469.667205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.667205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.123829 (E_RNA)
where:
Base-Base interactions energy: -331.284
where: short stacking energy: -134.285
Base-Backbone interact. energy: 5.404
local terms energy: -144.244646
where:
bonds (distance) C4'-P energy: -22.295
bonds (distance) P-C4' energy: -32.270
flat angles C4'-P-C4' energy: -35.750
flat angles P-C4'-P energy: -24.719
tors. eta vs tors. theta energy: -29.210
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: 6
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -454.935839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.935839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.979292 (E_RNA)
where:
Base-Base interactions energy: -318.570
where: short stacking energy: -121.926
Base-Backbone interact. energy: -1.082
local terms energy: -136.327649
where:
bonds (distance) C4'-P energy: -28.347
bonds (distance) P-C4' energy: -29.050
flat angles C4'-P-C4' energy: -28.296
flat angles P-C4'-P energy: -18.736
tors. eta vs tors. theta energy: -31.898
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: 6, replica: 2
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -394.647192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.647192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.732383 (E_RNA)
where:
Base-Base interactions energy: -266.386
where: short stacking energy: -107.005
Base-Backbone interact. energy: 1.164
local terms energy: -132.511237
where:
bonds (distance) C4'-P energy: -24.976
bonds (distance) P-C4' energy: -35.441
flat angles C4'-P-C4' energy: -30.135
flat angles P-C4'-P energy: -17.739
tors. eta vs tors. theta energy: -24.220
Dist. restrs. and SS energy: 3.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -437.288254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.288254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.488180 (E_RNA)
where:
Base-Base interactions energy: -296.770
where: short stacking energy: -114.301
Base-Backbone interact. energy: -0.748
local terms energy: -139.970206
where:
bonds (distance) C4'-P energy: -29.475
bonds (distance) P-C4' energy: -29.048
flat angles C4'-P-C4' energy: -27.486
flat angles P-C4'-P energy: -24.294
tors. eta vs tors. theta energy: -29.667
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -413.107172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.107172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.290782 (E_RNA)
where:
Base-Base interactions energy: -283.351
where: short stacking energy: -108.964
Base-Backbone interact. energy: 2.862
local terms energy: -135.802309
where:
bonds (distance) C4'-P energy: -29.137
bonds (distance) P-C4' energy: -28.196
flat angles C4'-P-C4' energy: -28.435
flat angles P-C4'-P energy: -22.240
tors. eta vs tors. theta energy: -27.794
Dist. restrs. and SS energy: 3.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -390.889531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.889531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.376093 (E_RNA)
where:
Base-Base interactions energy: -276.351
where: short stacking energy: -114.169
Base-Backbone interact. energy: -1.797
local terms energy: -119.228088
where:
bonds (distance) C4'-P energy: -19.419
bonds (distance) P-C4' energy: -31.079
flat angles C4'-P-C4' energy: -20.469
flat angles P-C4'-P energy: -24.892
tors. eta vs tors. theta energy: -23.369
Dist. restrs. and SS energy: 6.487 (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: 10
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -356.709833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.709833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.442847 (E_RNA)
where:
Base-Base interactions energy: -243.881
where: short stacking energy: -92.999
Base-Backbone interact. energy: -2.819
local terms energy: -110.742939
where:
bonds (distance) C4'-P energy: -22.871
bonds (distance) P-C4' energy: -23.498
flat angles C4'-P-C4' energy: -26.497
flat angles P-C4'-P energy: -14.326
tors. eta vs tors. theta energy: -23.551
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: 5
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -514.985121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.985121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.151968 (E_RNA)
where:
Base-Base interactions energy: -345.878
where: short stacking energy: -140.848
Base-Backbone interact. energy: -1.587
local terms energy: -167.687662
where:
bonds (distance) C4'-P energy: -34.539
bonds (distance) P-C4' energy: -33.396
flat angles C4'-P-C4' energy: -35.101
flat angles P-C4'-P energy: -28.178
tors. eta vs tors. theta energy: -36.475
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: 2, replica: 4
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -519.964564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.964564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.758977 (E_RNA)
where:
Base-Base interactions energy: -346.943
where: short stacking energy: -136.038
Base-Backbone interact. energy: -0.722
local terms energy: -173.093784
where:
bonds (distance) C4'-P energy: -32.516
bonds (distance) P-C4' energy: -37.905
flat angles C4'-P-C4' energy: -39.013
flat angles P-C4'-P energy: -23.094
tors. eta vs tors. theta energy: -40.566
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: 3, replica: 7
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -507.309395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.309395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.561423 (E_RNA)
where:
Base-Base interactions energy: -361.333
where: short stacking energy: -152.098
Base-Backbone interact. energy: -1.301
local terms energy: -144.928025
where:
bonds (distance) C4'-P energy: -19.673
bonds (distance) P-C4' energy: -31.003
flat angles C4'-P-C4' energy: -33.913
flat angles P-C4'-P energy: -20.520
tors. eta vs tors. theta energy: -39.818
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: 9
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -478.872048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.872048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.944981 (E_RNA)
where:
Base-Base interactions energy: -340.573
where: short stacking energy: -133.461
Base-Backbone interact. energy: -1.748
local terms energy: -136.623720
where:
bonds (distance) C4'-P energy: -20.774
bonds (distance) P-C4' energy: -32.905
flat angles C4'-P-C4' energy: -38.052
flat angles P-C4'-P energy: -17.485
tors. eta vs tors. theta energy: -27.408
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -472.215587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.215587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.199406 (E_RNA)
where:
Base-Base interactions energy: -316.962
where: short stacking energy: -117.467
Base-Backbone interact. energy: -0.659
local terms energy: -155.578600
where:
bonds (distance) C4'-P energy: -36.772
bonds (distance) P-C4' energy: -31.449
flat angles C4'-P-C4' energy: -29.803
flat angles P-C4'-P energy: -23.209
tors. eta vs tors. theta energy: -34.345
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: 6, replica: 8
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -459.643989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.643989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.886202 (E_RNA)
where:
Base-Base interactions energy: -311.590
where: short stacking energy: -130.153
Base-Backbone interact. energy: -1.335
local terms energy: -146.960389
where:
bonds (distance) C4'-P energy: -31.205
bonds (distance) P-C4' energy: -26.196
flat angles C4'-P-C4' energy: -31.567
flat angles P-C4'-P energy: -23.459
tors. eta vs tors. theta energy: -34.534
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: 7, replica: 2
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -389.517638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.517638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.454728 (E_RNA)
where:
Base-Base interactions energy: -266.913
where: short stacking energy: -102.079
Base-Backbone interact. energy: -0.817
local terms energy: -124.724870
where:
bonds (distance) C4'-P energy: -26.952
bonds (distance) P-C4' energy: -27.619
flat angles C4'-P-C4' energy: -28.740
flat angles P-C4'-P energy: -21.373
tors. eta vs tors. theta energy: -20.041
Dist. restrs. and SS energy: 2.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -406.702263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.702263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.045514 (E_RNA)
where:
Base-Base interactions energy: -266.128
where: short stacking energy: -108.007
Base-Backbone interact. energy: -0.284
local terms energy: -142.633590
where:
bonds (distance) C4'-P energy: -36.531
bonds (distance) P-C4' energy: -22.991
flat angles C4'-P-C4' energy: -33.831
flat angles P-C4'-P energy: -21.407
tors. eta vs tors. theta energy: -27.873
Dist. restrs. and SS energy: 2.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -399.383544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.383544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.824826 (E_RNA)
where:
Base-Base interactions energy: -287.394
where: short stacking energy: -111.489
Base-Backbone interact. energy: 0.829
local terms energy: -113.260716
where:
bonds (distance) C4'-P energy: -27.367
bonds (distance) P-C4' energy: -24.592
flat angles C4'-P-C4' energy: -27.139
flat angles P-C4'-P energy: -10.990
tors. eta vs tors. theta energy: -23.174
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: 10, replica: 10
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -378.219761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.219761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.299742 (E_RNA)
where:
Base-Base interactions energy: -271.133
where: short stacking energy: -94.781
Base-Backbone interact. energy: -1.231
local terms energy: -106.935933
where:
bonds (distance) C4'-P energy: -21.423
bonds (distance) P-C4' energy: -23.267
flat angles C4'-P-C4' energy: -28.395
flat angles P-C4'-P energy: -11.999
tors. eta vs tors. theta energy: -21.851
Dist. restrs. and SS energy: 1.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -529.410200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.410200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.687229 (E_RNA)
where:
Base-Base interactions energy: -374.231
where: short stacking energy: -151.983
Base-Backbone interact. energy: -0.174
local terms energy: -155.281826
where:
bonds (distance) C4'-P energy: -34.512
bonds (distance) P-C4' energy: -31.549
flat angles C4'-P-C4' energy: -34.017
flat angles P-C4'-P energy: -16.855
tors. eta vs tors. theta energy: -38.348
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: 4
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -520.046434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.046434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.478556 (E_RNA)
where:
Base-Base interactions energy: -351.050
where: short stacking energy: -148.644
Base-Backbone interact. energy: -0.193
local terms energy: -169.234702
where:
bonds (distance) C4'-P energy: -30.913
bonds (distance) P-C4' energy: -34.626
flat angles C4'-P-C4' energy: -36.481
flat angles P-C4'-P energy: -23.153
tors. eta vs tors. theta energy: -44.061
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -505.540272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.540272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.989296 (E_RNA)
where:
Base-Base interactions energy: -343.894
where: short stacking energy: -135.816
Base-Backbone interact. energy: -0.463
local terms energy: -161.631949
where:
bonds (distance) C4'-P energy: -32.433
bonds (distance) P-C4' energy: -32.515
flat angles C4'-P-C4' energy: -28.259
flat angles P-C4'-P energy: -26.643
tors. eta vs tors. theta energy: -41.781
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: 9
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -448.986829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.986829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.412448 (E_RNA)
where:
Base-Base interactions energy: -307.912
where: short stacking energy: -124.101
Base-Backbone interact. energy: 0.353
local terms energy: -141.853529
where:
bonds (distance) C4'-P energy: -34.517
bonds (distance) P-C4' energy: -26.205
flat angles C4'-P-C4' energy: -30.029
flat angles P-C4'-P energy: -17.396
tors. eta vs tors. theta energy: -33.705
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: 8
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -472.590746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.590746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.732349 (E_RNA)
where:
Base-Base interactions energy: -345.731
where: short stacking energy: -141.742
Base-Backbone interact. energy: 0.246
local terms energy: -127.246652
where:
bonds (distance) C4'-P energy: -23.957
bonds (distance) P-C4' energy: -35.760
flat angles C4'-P-C4' energy: -26.275
flat angles P-C4'-P energy: -7.345
tors. eta vs tors. theta energy: -33.910
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: 6, replica: 6
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -478.438551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.438551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.208801 (E_RNA)
where:
Base-Base interactions energy: -328.430
where: short stacking energy: -132.479
Base-Backbone interact. energy: 0.499
local terms energy: -151.277639
where:
bonds (distance) C4'-P energy: -32.504
bonds (distance) P-C4' energy: -25.549
flat angles C4'-P-C4' energy: -33.028
flat angles P-C4'-P energy: -18.922
tors. eta vs tors. theta energy: -41.275
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: 7, replica: 3
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -429.297905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.297905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.505980 (E_RNA)
where:
Base-Base interactions energy: -288.586
where: short stacking energy: -114.627
Base-Backbone interact. energy: -0.489
local terms energy: -141.430418
where:
bonds (distance) C4'-P energy: -20.789
bonds (distance) P-C4' energy: -36.402
flat angles C4'-P-C4' energy: -37.603
flat angles P-C4'-P energy: -14.467
tors. eta vs tors. theta energy: -32.169
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: 2
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -375.349173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.349173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.171452 (E_RNA)
where:
Base-Base interactions energy: -261.379
where: short stacking energy: -97.458
Base-Backbone interact. energy: -0.974
local terms energy: -116.818907
where:
bonds (distance) C4'-P energy: -25.411
bonds (distance) P-C4' energy: -25.870
flat angles C4'-P-C4' energy: -25.536
flat angles P-C4'-P energy: -16.293
tors. eta vs tors. theta energy: -23.708
Dist. restrs. and SS energy: 3.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -397.659854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.659854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.922265 (E_RNA)
where:
Base-Base interactions energy: -275.190
where: short stacking energy: -108.216
Base-Backbone interact. energy: -0.796
local terms energy: -121.935697
where:
bonds (distance) C4'-P energy: -19.207
bonds (distance) P-C4' energy: -26.360
flat angles C4'-P-C4' energy: -29.624
flat angles P-C4'-P energy: -18.984
tors. eta vs tors. theta energy: -27.760
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: 10, replica: 1
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -408.456617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.456617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.851237 (E_RNA)
where:
Base-Base interactions energy: -282.553
where: short stacking energy: -120.883
Base-Backbone interact. energy: -0.963
local terms energy: -125.335158
where:
bonds (distance) C4'-P energy: -28.556
bonds (distance) P-C4' energy: -19.451
flat angles C4'-P-C4' energy: -26.194
flat angles P-C4'-P energy: -16.117
tors. eta vs tors. theta energy: -35.018
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: 1, replica: 5
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -515.549150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.549150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.799811 (E_RNA)
where:
Base-Base interactions energy: -359.638
where: short stacking energy: -144.440
Base-Backbone interact. energy: -0.139
local terms energy: -156.022650
where:
bonds (distance) C4'-P energy: -34.534
bonds (distance) P-C4' energy: -35.221
flat angles C4'-P-C4' energy: -35.275
flat angles P-C4'-P energy: -18.441
tors. eta vs tors. theta energy: -32.552
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -534.963231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.963231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.143746 (E_RNA)
where:
Base-Base interactions energy: -362.753
where: short stacking energy: -155.143
Base-Backbone interact. energy: -0.009
local terms energy: -172.381446
where:
bonds (distance) C4'-P energy: -29.476
bonds (distance) P-C4' energy: -36.740
flat angles C4'-P-C4' energy: -37.939
flat angles P-C4'-P energy: -22.727
tors. eta vs tors. theta energy: -45.499
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: 7
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -523.405779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.405779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.424784 (E_RNA)
where:
Base-Base interactions energy: -361.267
where: short stacking energy: -150.054
Base-Backbone interact. energy: -0.531
local terms energy: -161.626456
where:
bonds (distance) C4'-P energy: -34.426
bonds (distance) P-C4' energy: -30.584
flat angles C4'-P-C4' energy: -33.644
flat angles P-C4'-P energy: -21.221
tors. eta vs tors. theta energy: -41.751
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -476.787230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.787230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.105122 (E_RNA)
where:
Base-Base interactions energy: -323.016
where: short stacking energy: -121.120
Base-Backbone interact. energy: -1.514
local terms energy: -152.574888
where:
bonds (distance) C4'-P energy: -35.031
bonds (distance) P-C4' energy: -29.786
flat angles C4'-P-C4' energy: -32.889
flat angles P-C4'-P energy: -23.705
tors. eta vs tors. theta energy: -31.163
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: 9
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -439.747705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.747705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.283169 (E_RNA)
where:
Base-Base interactions energy: -300.159
where: short stacking energy: -117.498
Base-Backbone interact. energy: -1.063
local terms energy: -139.060644
where:
bonds (distance) C4'-P energy: -28.732
bonds (distance) P-C4' energy: -24.754
flat angles C4'-P-C4' energy: -35.999
flat angles P-C4'-P energy: -21.700
tors. eta vs tors. theta energy: -27.876
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -475.497734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.497734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.914373 (E_RNA)
where:
Base-Base interactions energy: -323.099
where: short stacking energy: -131.064
Base-Backbone interact. energy: -2.491
local terms energy: -150.324180
where:
bonds (distance) C4'-P energy: -19.501
bonds (distance) P-C4' energy: -33.451
flat angles C4'-P-C4' energy: -29.019
flat angles P-C4'-P energy: -32.320
tors. eta vs tors. theta energy: -36.033
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: 3
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -433.800223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.800223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.511305 (E_RNA)
where:
Base-Base interactions energy: -302.285
where: short stacking energy: -117.563
Base-Backbone interact. energy: -0.571
local terms energy: -131.655028
where:
bonds (distance) C4'-P energy: -31.685
bonds (distance) P-C4' energy: -30.942
flat angles C4'-P-C4' energy: -29.707
flat angles P-C4'-P energy: -3.438
tors. eta vs tors. theta energy: -35.884
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: 8, replica: 10
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -399.902964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.902964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.520453 (E_RNA)
where:
Base-Base interactions energy: -286.133
where: short stacking energy: -109.250
Base-Backbone interact. energy: -0.369
local terms energy: -114.018866
where:
bonds (distance) C4'-P energy: -17.082
bonds (distance) P-C4' energy: -25.830
flat angles C4'-P-C4' energy: -26.908
flat angles P-C4'-P energy: -23.074
tors. eta vs tors. theta energy: -21.125
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: 2
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -364.281322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.281322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.164222 (E_RNA)
where:
Base-Base interactions energy: -242.038
where: short stacking energy: -100.028
Base-Backbone interact. energy: -0.392
local terms energy: -125.734722
where:
bonds (distance) C4'-P energy: -22.622
bonds (distance) P-C4' energy: -30.919
flat angles C4'-P-C4' energy: -27.242
flat angles P-C4'-P energy: -20.184
tors. eta vs tors. theta energy: -24.768
Dist. restrs. and SS energy: 3.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -414.655559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.655559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.979403 (E_RNA)
where:
Base-Base interactions energy: -298.168
where: short stacking energy: -115.051
Base-Backbone interact. energy: 3.795
local terms energy: -120.606176
where:
bonds (distance) C4'-P energy: -28.970
bonds (distance) P-C4' energy: -22.900
flat angles C4'-P-C4' energy: -27.773
flat angles P-C4'-P energy: -18.719
tors. eta vs tors. theta energy: -22.244
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -524.075569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.075569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.301763 (E_RNA)
where:
Base-Base interactions energy: -347.121
where: short stacking energy: -149.284
Base-Backbone interact. energy: -0.555
local terms energy: -176.625918
where:
bonds (distance) C4'-P energy: -32.463
bonds (distance) P-C4' energy: -32.181
flat angles C4'-P-C4' energy: -39.207
flat angles P-C4'-P energy: -29.919
tors. eta vs tors. theta energy: -42.857
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -505.447358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.447358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.775281 (E_RNA)
where:
Base-Base interactions energy: -341.202
where: short stacking energy: -144.710
Base-Backbone interact. energy: -1.758
local terms energy: -162.815508
where:
bonds (distance) C4'-P energy: -29.445
bonds (distance) P-C4' energy: -34.290
flat angles C4'-P-C4' energy: -35.601
flat angles P-C4'-P energy: -23.967
tors. eta vs tors. theta energy: -39.513
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: 14
Temperature: 1.000000
Total energy: -512.094187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.094187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.202663 (E_RNA)
where:
Base-Base interactions energy: -354.595
where: short stacking energy: -147.581
Base-Backbone interact. energy: 0.140
local terms energy: -157.747549
where:
bonds (distance) C4'-P energy: -29.543
bonds (distance) P-C4' energy: -29.733
flat angles C4'-P-C4' energy: -36.526
flat angles P-C4'-P energy: -19.975
tors. eta vs tors. theta energy: -41.970
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: 8
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -484.203227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.203227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.385809 (E_RNA)
where:
Base-Base interactions energy: -326.505
where: short stacking energy: -128.148
Base-Backbone interact. energy: -2.268
local terms energy: -155.613324
where:
bonds (distance) C4'-P energy: -29.346
bonds (distance) P-C4' energy: -37.686
flat angles C4'-P-C4' energy: -29.804
flat angles P-C4'-P energy: -26.459
tors. eta vs tors. theta energy: -32.318
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: 5, replica: 9
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -436.327121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.327121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.638157 (E_RNA)
where:
Base-Base interactions energy: -305.720
where: short stacking energy: -120.516
Base-Backbone interact. energy: 0.386
local terms energy: -131.303979
where:
bonds (distance) C4'-P energy: -28.291
bonds (distance) P-C4' energy: -27.449
flat angles C4'-P-C4' energy: -35.113
flat angles P-C4'-P energy: -14.690
tors. eta vs tors. theta energy: -25.761
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: 6
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -473.779184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.779184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.954602 (E_RNA)
where:
Base-Base interactions energy: -322.453
where: short stacking energy: -131.710
Base-Backbone interact. energy: -0.762
local terms energy: -150.739660
where:
bonds (distance) C4'-P energy: -33.209
bonds (distance) P-C4' energy: -30.562
flat angles C4'-P-C4' energy: -31.943
flat angles P-C4'-P energy: -20.959
tors. eta vs tors. theta energy: -34.066
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: 10
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -417.121600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.121600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.921800 (E_RNA)
where:
Base-Base interactions energy: -278.333
where: short stacking energy: -124.694
Base-Backbone interact. energy: 1.957
local terms energy: -145.545173
where:
bonds (distance) C4'-P energy: -30.714
bonds (distance) P-C4' energy: -29.424
flat angles C4'-P-C4' energy: -29.909
flat angles P-C4'-P energy: -19.892
tors. eta vs tors. theta energy: -35.606
Dist. restrs. and SS energy: 4.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -418.579008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.579008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.031878 (E_RNA)
where:
Base-Base interactions energy: -275.710
where: short stacking energy: -104.456
Base-Backbone interact. energy: 0.103
local terms energy: -143.424539
where:
bonds (distance) C4'-P energy: -22.748
bonds (distance) P-C4' energy: -36.399
flat angles C4'-P-C4' energy: -28.340
flat angles P-C4'-P energy: -24.651
tors. eta vs tors. theta energy: -31.287
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: 9, replica: 1
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -402.335161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.335161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.472398 (E_RNA)
where:
Base-Base interactions energy: -294.606
where: short stacking energy: -107.398
Base-Backbone interact. energy: 1.879
local terms energy: -110.745387
where:
bonds (distance) C4'-P energy: -30.983
bonds (distance) P-C4' energy: -32.469
flat angles C4'-P-C4' energy: -13.655
flat angles P-C4'-P energy: -17.290
tors. eta vs tors. theta energy: -16.348
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: 10, replica: 2
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -326.111159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.111159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.922345 (E_RNA)
where:
Base-Base interactions energy: -229.096
where: short stacking energy: -92.322
Base-Backbone interact. energy: 1.064
local terms energy: -102.890985
where:
bonds (distance) C4'-P energy: -16.004
bonds (distance) P-C4' energy: -23.333
flat angles C4'-P-C4' energy: -30.850
flat angles P-C4'-P energy: -15.668
tors. eta vs tors. theta energy: -17.035
Dist. restrs. and SS energy: 4.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -526.365206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.365206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.033530 (E_RNA)
where:
Base-Base interactions energy: -347.722
where: short stacking energy: -140.612
Base-Backbone interact. energy: -0.361
local terms energy: -178.950180
where:
bonds (distance) C4'-P energy: -36.626
bonds (distance) P-C4' energy: -37.974
flat angles C4'-P-C4' energy: -37.708
flat angles P-C4'-P energy: -23.047
tors. eta vs tors. theta energy: -43.595
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -504.085565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.085565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.721686 (E_RNA)
where:
Base-Base interactions energy: -339.787
where: short stacking energy: -137.406
Base-Backbone interact. energy: -1.387
local terms energy: -163.548101
where:
bonds (distance) C4'-P energy: -28.753
bonds (distance) P-C4' energy: -31.760
flat angles C4'-P-C4' energy: -39.515
flat angles P-C4'-P energy: -23.709
tors. eta vs tors. theta energy: -39.811
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: 7
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -507.184696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.184696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.530450 (E_RNA)
where:
Base-Base interactions energy: -345.050
where: short stacking energy: -144.836
Base-Backbone interact. energy: -0.402
local terms energy: -162.079060
where:
bonds (distance) C4'-P energy: -34.389
bonds (distance) P-C4' energy: -36.167
flat angles C4'-P-C4' energy: -34.988
flat angles P-C4'-P energy: -13.579
tors. eta vs tors. theta energy: -42.956
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -477.794580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.794580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.153765 (E_RNA)
where:
Base-Base interactions energy: -322.689
where: short stacking energy: -129.437
Base-Backbone interact. energy: -1.021
local terms energy: -154.443672
where:
bonds (distance) C4'-P energy: -31.890
bonds (distance) P-C4' energy: -31.642
flat angles C4'-P-C4' energy: -33.122
flat angles P-C4'-P energy: -24.693
tors. eta vs tors. theta energy: -33.097
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -454.094188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.094188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.788533 (E_RNA)
where:
Base-Base interactions energy: -300.635
where: short stacking energy: -119.933
Base-Backbone interact. energy: -0.458
local terms energy: -153.695190
where:
bonds (distance) C4'-P energy: -30.716
bonds (distance) P-C4' energy: -35.003
flat angles C4'-P-C4' energy: -32.423
flat angles P-C4'-P energy: -25.057
tors. eta vs tors. theta energy: -30.497
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -483.966952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.966952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.347795 (E_RNA)
where:
Base-Base interactions energy: -346.108
where: short stacking energy: -130.696
Base-Backbone interact. energy: 0.300
local terms energy: -138.540048
where:
bonds (distance) C4'-P energy: -25.142
bonds (distance) P-C4' energy: -27.689
flat angles C4'-P-C4' energy: -27.939
flat angles P-C4'-P energy: -24.002
tors. eta vs tors. theta energy: -33.768
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: 7, replica: 10
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -415.570711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.570711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.113479 (E_RNA)
where:
Base-Base interactions energy: -272.156
where: short stacking energy: -99.735
Base-Backbone interact. energy: 0.593
local terms energy: -144.550855
where:
bonds (distance) C4'-P energy: -31.899
bonds (distance) P-C4' energy: -32.200
flat angles C4'-P-C4' energy: -36.899
flat angles P-C4'-P energy: -16.663
tors. eta vs tors. theta energy: -26.889
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: 8, replica: 3
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -428.470431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.470431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.621624 (E_RNA)
where:
Base-Base interactions energy: -292.092
where: short stacking energy: -122.270
Base-Backbone interact. energy: -0.744
local terms energy: -135.785574
where:
bonds (distance) C4'-P energy: -29.349
bonds (distance) P-C4' energy: -23.355
flat angles C4'-P-C4' energy: -26.676
flat angles P-C4'-P energy: -26.532
tors. eta vs tors. theta energy: -29.873
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: 9, replica: 1
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -413.658221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.658221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.342793 (E_RNA)
where:
Base-Base interactions energy: -288.466
where: short stacking energy: -106.876
Base-Backbone interact. energy: -0.766
local terms energy: -125.110019
where:
bonds (distance) C4'-P energy: -26.305
bonds (distance) P-C4' energy: -26.691
flat angles C4'-P-C4' energy: -23.095
flat angles P-C4'-P energy: -18.673
tors. eta vs tors. theta energy: -30.346
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -327.196576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.196576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.257852 (E_RNA)
where:
Base-Base interactions energy: -223.027
where: short stacking energy: -90.385
Base-Backbone interact. energy: -0.111
local terms energy: -115.119331
where:
bonds (distance) C4'-P energy: -33.382
bonds (distance) P-C4' energy: -23.113
flat angles C4'-P-C4' energy: -28.631
flat angles P-C4'-P energy: -14.270
tors. eta vs tors. theta energy: -15.724
Dist. restrs. and SS energy: 11.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -522.743400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.743400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.850369 (E_RNA)
where:
Base-Base interactions energy: -354.949
where: short stacking energy: -149.408
Base-Backbone interact. energy: -0.921
local terms energy: -166.980130
where:
bonds (distance) C4'-P energy: -35.762
bonds (distance) P-C4' energy: -30.005
flat angles C4'-P-C4' energy: -35.118
flat angles P-C4'-P energy: -25.825
tors. eta vs tors. theta energy: -40.270
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -528.603396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.603396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.936715 (E_RNA)
where:
Base-Base interactions energy: -366.570
where: short stacking energy: -154.564
Base-Backbone interact. energy: -0.726
local terms energy: -161.641551
where:
bonds (distance) C4'-P energy: -30.248
bonds (distance) P-C4' energy: -32.712
flat angles C4'-P-C4' energy: -34.441
flat angles P-C4'-P energy: -19.384
tors. eta vs tors. theta energy: -44.856
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -495.348434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.348434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.741947 (E_RNA)
where:
Base-Base interactions energy: -335.033
where: short stacking energy: -134.944
Base-Backbone interact. energy: -1.319
local terms energy: -159.390097
where:
bonds (distance) C4'-P energy: -33.169
bonds (distance) P-C4' energy: -33.957
flat angles C4'-P-C4' energy: -26.403
flat angles P-C4'-P energy: -24.379
tors. eta vs tors. theta energy: -41.483
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -488.708610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.708610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.896263 (E_RNA)
where:
Base-Base interactions energy: -332.807
where: short stacking energy: -136.798
Base-Backbone interact. energy: 0.876
local terms energy: -156.965259
where:
bonds (distance) C4'-P energy: -29.891
bonds (distance) P-C4' energy: -33.908
flat angles C4'-P-C4' energy: -31.166
flat angles P-C4'-P energy: -24.000
tors. eta vs tors. theta energy: -38.002
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: 6
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -492.410234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.410234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.699519 (E_RNA)
where:
Base-Base interactions energy: -328.136
where: short stacking energy: -130.232
Base-Backbone interact. energy: -1.157
local terms energy: -163.406813
where:
bonds (distance) C4'-P energy: -29.954
bonds (distance) P-C4' energy: -35.040
flat angles C4'-P-C4' energy: -36.627
flat angles P-C4'-P energy: -24.258
tors. eta vs tors. theta energy: -37.527
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -453.291754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.291754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.321418 (E_RNA)
where:
Base-Base interactions energy: -307.985
where: short stacking energy: -114.607
Base-Backbone interact. energy: -0.090
local terms energy: -145.246284
where:
bonds (distance) C4'-P energy: -31.230
bonds (distance) P-C4' energy: -32.114
flat angles C4'-P-C4' energy: -29.247
flat angles P-C4'-P energy: -17.241
tors. eta vs tors. theta energy: -35.414
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: 7, replica: 3
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -454.751396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.751396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.352214 (E_RNA)
where:
Base-Base interactions energy: -307.963
where: short stacking energy: -117.643
Base-Backbone interact. energy: 0.533
local terms energy: -148.922612
where:
bonds (distance) C4'-P energy: -33.707
bonds (distance) P-C4' energy: -25.346
flat angles C4'-P-C4' energy: -32.545
flat angles P-C4'-P energy: -19.978
tors. eta vs tors. theta energy: -37.347
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: 8, replica: 10
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -419.769161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.769161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.976038 (E_RNA)
where:
Base-Base interactions energy: -285.632
where: short stacking energy: -97.458
Base-Backbone interact. energy: -0.879
local terms energy: -133.465140
where:
bonds (distance) C4'-P energy: -29.907
bonds (distance) P-C4' energy: -35.696
flat angles C4'-P-C4' energy: -29.975
flat angles P-C4'-P energy: -19.518
tors. eta vs tors. theta energy: -18.368
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: 9, replica: 1
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -408.375497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.375497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.488386 (E_RNA)
where:
Base-Base interactions energy: -275.076
where: short stacking energy: -112.273
Base-Backbone interact. energy: -0.623
local terms energy: -133.788696
where:
bonds (distance) C4'-P energy: -29.702
bonds (distance) P-C4' energy: -26.486
flat angles C4'-P-C4' energy: -30.911
flat angles P-C4'-P energy: -20.064
tors. eta vs tors. theta energy: -26.626
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: 10, replica: 2
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -356.301987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.301987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.164687 (E_RNA)
where:
Base-Base interactions energy: -244.650
where: short stacking energy: -103.894
Base-Backbone interact. energy: -0.686
local terms energy: -112.828136
where:
bonds (distance) C4'-P energy: -28.585
bonds (distance) P-C4' energy: -20.421
flat angles C4'-P-C4' energy: -28.832
flat angles P-C4'-P energy: -11.510
tors. eta vs tors. theta energy: -23.480
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: 1, replica: 5
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -525.651414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.651414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.015116 (E_RNA)
where:
Base-Base interactions energy: -360.451
where: short stacking energy: -155.830
Base-Backbone interact. energy: -0.363
local terms energy: -165.200453
where:
bonds (distance) C4'-P energy: -34.140
bonds (distance) P-C4' energy: -31.076
flat angles C4'-P-C4' energy: -34.787
flat angles P-C4'-P energy: -26.507
tors. eta vs tors. theta energy: -38.690
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: 4
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -531.015271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.015271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.439149 (E_RNA)
where:
Base-Base interactions energy: -366.285
where: short stacking energy: -157.591
Base-Backbone interact. energy: 2.536
local terms energy: -167.690043
where:
bonds (distance) C4'-P energy: -34.545
bonds (distance) P-C4' energy: -34.027
flat angles C4'-P-C4' energy: -34.526
flat angles P-C4'-P energy: -23.008
tors. eta vs tors. theta energy: -41.584
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -501.428169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.428169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.464812 (E_RNA)
where:
Base-Base interactions energy: -332.828
where: short stacking energy: -140.997
Base-Backbone interact. energy: -0.685
local terms energy: -167.952222
where:
bonds (distance) C4'-P energy: -37.688
bonds (distance) P-C4' energy: -35.047
flat angles C4'-P-C4' energy: -29.836
flat angles P-C4'-P energy: -25.694
tors. eta vs tors. theta energy: -39.687
Dist. restrs. and SS energy: 0.037 (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: 6
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -517.592196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.592196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.775976 (E_RNA)
where:
Base-Base interactions energy: -347.707
where: short stacking energy: -146.770
Base-Backbone interact. energy: -0.947
local terms energy: -169.121966
where:
bonds (distance) C4'-P energy: -29.996
bonds (distance) P-C4' energy: -32.954
flat angles C4'-P-C4' energy: -36.716
flat angles P-C4'-P energy: -27.245
tors. eta vs tors. theta energy: -42.210
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: 5, replica: 7
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -492.412835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.412835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.902417 (E_RNA)
where:
Base-Base interactions energy: -332.713
where: short stacking energy: -137.545
Base-Backbone interact. energy: 3.777
local terms energy: -163.966612
where:
bonds (distance) C4'-P energy: -34.668
bonds (distance) P-C4' energy: -33.769
flat angles C4'-P-C4' energy: -36.278
flat angles P-C4'-P energy: -20.466
tors. eta vs tors. theta energy: -38.786
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: 9
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -452.908729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.908729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.586054 (E_RNA)
where:
Base-Base interactions energy: -306.475
where: short stacking energy: -121.943
Base-Backbone interact. energy: 0.571
local terms energy: -147.681739
where:
bonds (distance) C4'-P energy: -33.628
bonds (distance) P-C4' energy: -34.062
flat angles C4'-P-C4' energy: -29.650
flat angles P-C4'-P energy: -18.253
tors. eta vs tors. theta energy: -32.088
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: 3
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -458.090679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.090679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.351271 (E_RNA)
where:
Base-Base interactions energy: -325.506
where: short stacking energy: -125.982
Base-Backbone interact. energy: -0.938
local terms energy: -131.907361
where:
bonds (distance) C4'-P energy: -29.201
bonds (distance) P-C4' energy: -22.115
flat angles C4'-P-C4' energy: -34.319
flat angles P-C4'-P energy: -17.715
tors. eta vs tors. theta energy: -28.557
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: 8, replica: 1
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -428.713576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.713576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.792586 (E_RNA)
where:
Base-Base interactions energy: -291.503
where: short stacking energy: -111.847
Base-Backbone interact. energy: -0.554
local terms energy: -137.735329
where:
bonds (distance) C4'-P energy: -27.699
bonds (distance) P-C4' energy: -27.422
flat angles C4'-P-C4' energy: -31.044
flat angles P-C4'-P energy: -23.001
tors. eta vs tors. theta energy: -28.570
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: 10
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -420.944206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.944206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.289157 (E_RNA)
where:
Base-Base interactions energy: -276.765
where: short stacking energy: -94.099
Base-Backbone interact. energy: 1.287
local terms energy: -145.811541
where:
bonds (distance) C4'-P energy: -31.389
bonds (distance) P-C4' energy: -31.453
flat angles C4'-P-C4' energy: -29.686
flat angles P-C4'-P energy: -22.621
tors. eta vs tors. theta energy: -30.663
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: 10, replica: 2
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -329.632455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.632455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.259780 (E_RNA)
where:
Base-Base interactions energy: -227.056
where: short stacking energy: -83.297
Base-Backbone interact. energy: -0.593
local terms energy: -104.610554
where:
bonds (distance) C4'-P energy: -25.696
bonds (distance) P-C4' energy: -30.317
flat angles C4'-P-C4' energy: -27.902
flat angles P-C4'-P energy: -10.666
tors. eta vs tors. theta energy: -10.031
Dist. restrs. and SS energy: 2.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -526.556311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.556311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.124643 (E_RNA)
where:
Base-Base interactions energy: -356.683
where: short stacking energy: -142.561
Base-Backbone interact. energy: 1.266
local terms energy: -171.708112
where:
bonds (distance) C4'-P energy: -37.733
bonds (distance) P-C4' energy: -33.127
flat angles C4'-P-C4' energy: -35.586
flat angles P-C4'-P energy: -21.992
tors. eta vs tors. theta energy: -43.270
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -512.836969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.836969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.892001 (E_RNA)
where:
Base-Base interactions energy: -362.437
where: short stacking energy: -155.779
Base-Backbone interact. energy: -0.637
local terms energy: -149.818007
where:
bonds (distance) C4'-P energy: -26.131
bonds (distance) P-C4' energy: -29.304
flat angles C4'-P-C4' energy: -30.699
flat angles P-C4'-P energy: -27.713
tors. eta vs tors. theta energy: -35.971
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -527.643342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.643342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.972620 (E_RNA)
where:
Base-Base interactions energy: -351.752
where: short stacking energy: -144.827
Base-Backbone interact. energy: -1.275
local terms energy: -174.945665
where:
bonds (distance) C4'-P energy: -33.079
bonds (distance) P-C4' energy: -35.040
flat angles C4'-P-C4' energy: -39.606
flat angles P-C4'-P energy: -24.908
tors. eta vs tors. theta energy: -42.312
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -483.780759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.780759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.817538 (E_RNA)
where:
Base-Base interactions energy: -330.768
where: short stacking energy: -135.044
Base-Backbone interact. energy: -0.526
local terms energy: -152.523686
where:
bonds (distance) C4'-P energy: -33.575
bonds (distance) P-C4' energy: -27.009
flat angles C4'-P-C4' energy: -36.585
flat angles P-C4'-P energy: -18.051
tors. eta vs tors. theta energy: -37.304
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -484.059194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.059194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.346545 (E_RNA)
where:
Base-Base interactions energy: -336.489
where: short stacking energy: -132.538
Base-Backbone interact. energy: -0.970
local terms energy: -146.887332
where:
bonds (distance) C4'-P energy: -28.334
bonds (distance) P-C4' energy: -31.439
flat angles C4'-P-C4' energy: -33.386
flat angles P-C4'-P energy: -23.958
tors. eta vs tors. theta energy: -29.771
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: 6, replica: 7
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -469.745016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.745016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.939567 (E_RNA)
where:
Base-Base interactions energy: -313.007
where: short stacking energy: -126.629
Base-Backbone interact. energy: 1.487
local terms energy: -158.420277
where:
bonds (distance) C4'-P energy: -31.171
bonds (distance) P-C4' energy: -32.543
flat angles C4'-P-C4' energy: -33.593
flat angles P-C4'-P energy: -23.816
tors. eta vs tors. theta energy: -37.298
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: 7, replica: 1
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -441.239410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.239410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.088182 (E_RNA)
where:
Base-Base interactions energy: -299.135
where: short stacking energy: -114.903
Base-Backbone interact. energy: -3.024
local terms energy: -139.928952
where:
bonds (distance) C4'-P energy: -29.744
bonds (distance) P-C4' energy: -32.164
flat angles C4'-P-C4' energy: -35.076
flat angles P-C4'-P energy: -16.223
tors. eta vs tors. theta energy: -26.722
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -451.164962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.164962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.473202 (E_RNA)
where:
Base-Base interactions energy: -312.417
where: short stacking energy: -121.251
Base-Backbone interact. energy: 0.241
local terms energy: -139.297254
where:
bonds (distance) C4'-P energy: -25.011
bonds (distance) P-C4' energy: -29.931
flat angles C4'-P-C4' energy: -32.356
flat angles P-C4'-P energy: -19.035
tors. eta vs tors. theta energy: -32.964
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: 9, replica: 2
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -402.962582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.962582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.584532 (E_RNA)
where:
Base-Base interactions energy: -268.121
where: short stacking energy: -102.907
Base-Backbone interact. energy: -0.202
local terms energy: -135.261510
where:
bonds (distance) C4'-P energy: -27.660
bonds (distance) P-C4' energy: -28.878
flat angles C4'-P-C4' energy: -34.074
flat angles P-C4'-P energy: -15.765
tors. eta vs tors. theta energy: -28.885
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: 10, replica: 10
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -377.551536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.551536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.312706 (E_RNA)
where:
Base-Base interactions energy: -265.061
where: short stacking energy: -102.672
Base-Backbone interact. energy: -0.631
local terms energy: -112.620211
where:
bonds (distance) C4'-P energy: -23.978
bonds (distance) P-C4' energy: -25.273
flat angles C4'-P-C4' energy: -21.936
flat angles P-C4'-P energy: -13.988
tors. eta vs tors. theta energy: -27.446
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: 1, replica: 4
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -534.347091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.347091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.914085 (E_RNA)
where:
Base-Base interactions energy: -365.706
where: short stacking energy: -154.335
Base-Backbone interact. energy: -1.185
local terms energy: -168.022866
where:
bonds (distance) C4'-P energy: -30.706
bonds (distance) P-C4' energy: -34.278
flat angles C4'-P-C4' energy: -32.806
flat angles P-C4'-P energy: -26.415
tors. eta vs tors. theta energy: -43.818
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: 2, replica: 6
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -525.343040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.343040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.610112 (E_RNA)
where:
Base-Base interactions energy: -362.651
where: short stacking energy: -138.673
Base-Backbone interact. energy: -0.211
local terms energy: -162.748242
where:
bonds (distance) C4'-P energy: -35.288
bonds (distance) P-C4' energy: -30.790
flat angles C4'-P-C4' energy: -31.747
flat angles P-C4'-P energy: -26.735
tors. eta vs tors. theta energy: -38.188
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: 5
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -496.018030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.018030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.638290 (E_RNA)
where:
Base-Base interactions energy: -335.188
where: short stacking energy: -149.086
Base-Backbone interact. energy: -0.264
local terms energy: -161.185843
where:
bonds (distance) C4'-P energy: -31.913
bonds (distance) P-C4' energy: -30.529
flat angles C4'-P-C4' energy: -35.768
flat angles P-C4'-P energy: -27.238
tors. eta vs tors. theta energy: -35.738
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: 4, replica: 9
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -468.439256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.439256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.560972 (E_RNA)
where:
Base-Base interactions energy: -321.433
where: short stacking energy: -129.698
Base-Backbone interact. energy: -0.791
local terms energy: -146.337081
where:
bonds (distance) C4'-P energy: -30.386
bonds (distance) P-C4' energy: -33.356
flat angles C4'-P-C4' energy: -31.676
flat angles P-C4'-P energy: -17.460
tors. eta vs tors. theta energy: -33.459
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -482.679956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.679956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.977033 (E_RNA)
where:
Base-Base interactions energy: -339.205
where: short stacking energy: -136.750
Base-Backbone interact. energy: -1.008
local terms energy: -142.764315
where:
bonds (distance) C4'-P energy: -25.496
bonds (distance) P-C4' energy: -28.511
flat angles C4'-P-C4' energy: -34.615
flat angles P-C4'-P energy: -18.430
tors. eta vs tors. theta energy: -35.712
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -461.242565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.242565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.774865 (E_RNA)
where:
Base-Base interactions energy: -316.964
where: short stacking energy: -118.088
Base-Backbone interact. energy: -2.062
local terms energy: -142.749535
where:
bonds (distance) C4'-P energy: -20.869
bonds (distance) P-C4' energy: -32.452
flat angles C4'-P-C4' energy: -29.215
flat angles P-C4'-P energy: -26.841
tors. eta vs tors. theta energy: -33.374
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -438.128338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.128338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.733776 (E_RNA)
where:
Base-Base interactions energy: -300.977
where: short stacking energy: -116.911
Base-Backbone interact. energy: -0.717
local terms energy: -137.039888
where:
bonds (distance) C4'-P energy: -31.532
bonds (distance) P-C4' energy: -30.626
flat angles C4'-P-C4' energy: -29.441
flat angles P-C4'-P energy: -16.959
tors. eta vs tors. theta energy: -28.482
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: 8, replica: 3
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -437.772674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.772674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.094136 (E_RNA)
where:
Base-Base interactions energy: -293.039
where: short stacking energy: -123.519
Base-Backbone interact. energy: -0.439
local terms energy: -144.615995
where:
bonds (distance) C4'-P energy: -30.978
bonds (distance) P-C4' energy: -28.442
flat angles C4'-P-C4' energy: -26.543
flat angles P-C4'-P energy: -23.272
tors. eta vs tors. theta energy: -35.381
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: 2
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -430.808486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.808486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.885027 (E_RNA)
where:
Base-Base interactions energy: -291.658
where: short stacking energy: -108.237
Base-Backbone interact. energy: 0.341
local terms energy: -139.567503
where:
bonds (distance) C4'-P energy: -27.555
bonds (distance) P-C4' energy: -31.683
flat angles C4'-P-C4' energy: -30.556
flat angles P-C4'-P energy: -18.674
tors. eta vs tors. theta energy: -31.099
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -402.603331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.603331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.185819 (E_RNA)
where:
Base-Base interactions energy: -267.182
where: short stacking energy: -105.608
Base-Backbone interact. energy: -0.285
local terms energy: -135.719666
where:
bonds (distance) C4'-P energy: -27.444
bonds (distance) P-C4' energy: -30.883
flat angles C4'-P-C4' energy: -28.125
flat angles P-C4'-P energy: -20.477
tors. eta vs tors. theta energy: -28.789
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: 4
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -536.989057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.989057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.397839 (E_RNA)
where:
Base-Base interactions energy: -362.500
where: short stacking energy: -150.889
Base-Backbone interact. energy: -0.666
local terms energy: -174.232432
where:
bonds (distance) C4'-P energy: -34.964
bonds (distance) P-C4' energy: -34.766
flat angles C4'-P-C4' energy: -40.959
flat angles P-C4'-P energy: -22.745
tors. eta vs tors. theta energy: -40.798
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: 6
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -524.855343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.855343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.331679 (E_RNA)
where:
Base-Base interactions energy: -356.927
where: short stacking energy: -150.422
Base-Backbone interact. energy: -1.032
local terms energy: -167.372405
where:
bonds (distance) C4'-P energy: -34.342
bonds (distance) P-C4' energy: -27.480
flat angles C4'-P-C4' energy: -36.499
flat angles P-C4'-P energy: -25.276
tors. eta vs tors. theta energy: -43.776
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -499.796159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.796159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.018484 (E_RNA)
where:
Base-Base interactions energy: -349.504
where: short stacking energy: -138.425
Base-Backbone interact. energy: -0.813
local terms energy: -149.700718
where:
bonds (distance) C4'-P energy: -22.862
bonds (distance) P-C4' energy: -33.387
flat angles C4'-P-C4' energy: -39.471
flat angles P-C4'-P energy: -17.840
tors. eta vs tors. theta energy: -36.140
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -483.510096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.510096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.714978 (E_RNA)
where:
Base-Base interactions energy: -327.722
where: short stacking energy: -124.355
Base-Backbone interact. energy: -0.313
local terms energy: -155.680275
where:
bonds (distance) C4'-P energy: -30.301
bonds (distance) P-C4' energy: -35.248
flat angles C4'-P-C4' energy: -28.487
flat angles P-C4'-P energy: -24.017
tors. eta vs tors. theta energy: -37.628
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -465.613461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.613461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.977878 (E_RNA)
where:
Base-Base interactions energy: -309.391
where: short stacking energy: -123.179
Base-Backbone interact. energy: -2.054
local terms energy: -154.532938
where:
bonds (distance) C4'-P energy: -31.834
bonds (distance) P-C4' energy: -38.942
flat angles C4'-P-C4' energy: -27.955
flat angles P-C4'-P energy: -21.101
tors. eta vs tors. theta energy: -34.702
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: 1
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -464.219706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.219706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.262037 (E_RNA)
where:
Base-Base interactions energy: -310.177
where: short stacking energy: -123.570
Base-Backbone interact. energy: -0.611
local terms energy: -154.473546
where:
bonds (distance) C4'-P energy: -33.108
bonds (distance) P-C4' energy: -26.925
flat angles C4'-P-C4' energy: -35.165
flat angles P-C4'-P energy: -19.927
tors. eta vs tors. theta energy: -39.348
Dist. restrs. and SS energy: 1.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -439.894958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.894958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.055089 (E_RNA)
where:
Base-Base interactions energy: -302.370
where: short stacking energy: -126.537
Base-Backbone interact. energy: -0.564
local terms energy: -139.121135
where:
bonds (distance) C4'-P energy: -23.980
bonds (distance) P-C4' energy: -29.984
flat angles C4'-P-C4' energy: -31.734
flat angles P-C4'-P energy: -11.101
tors. eta vs tors. theta energy: -42.323
Dist. restrs. and SS energy: 2.160 (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: 3
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -424.937267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.937267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.818313 (E_RNA)
where:
Base-Base interactions energy: -304.675
where: short stacking energy: -119.083
Base-Backbone interact. energy: -1.767
local terms energy: -119.376062
where:
bonds (distance) C4'-P energy: -24.470
bonds (distance) P-C4' energy: -23.128
flat angles C4'-P-C4' energy: -20.940
flat angles P-C4'-P energy: -20.298
tors. eta vs tors. theta energy: -30.541
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -405.882381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.882381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.150414 (E_RNA)
where:
Base-Base interactions energy: -280.872
where: short stacking energy: -105.331
Base-Backbone interact. energy: -0.037
local terms energy: -126.241924
where:
bonds (distance) C4'-P energy: -28.893
bonds (distance) P-C4' energy: -25.060
flat angles C4'-P-C4' energy: -28.929
flat angles P-C4'-P energy: -19.552
tors. eta vs tors. theta energy: -23.808
Dist. restrs. and SS energy: 1.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -391.266562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.266562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.439084 (E_RNA)
where:
Base-Base interactions energy: -286.306
where: short stacking energy: -108.227
Base-Backbone interact. energy: 1.303
local terms energy: -106.436414
where:
bonds (distance) C4'-P energy: -24.272
bonds (distance) P-C4' energy: -21.359
flat angles C4'-P-C4' energy: -28.574
flat angles P-C4'-P energy: -13.870
tors. eta vs tors. theta energy: -18.362
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: 1, replica: 4
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -546.537724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.537724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.383212 (E_RNA)
where:
Base-Base interactions energy: -381.774
where: short stacking energy: -148.508
Base-Backbone interact. energy: -1.625
local terms energy: -163.984391
where:
bonds (distance) C4'-P energy: -33.183
bonds (distance) P-C4' energy: -33.576
flat angles C4'-P-C4' energy: -34.827
flat angles P-C4'-P energy: -18.777
tors. eta vs tors. theta energy: -43.622
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: 6
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -535.092807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.092807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.359744 (E_RNA)
where:
Base-Base interactions energy: -353.676
where: short stacking energy: -151.730
Base-Backbone interact. energy: -1.391
local terms energy: -180.292764
where:
bonds (distance) C4'-P energy: -35.365
bonds (distance) P-C4' energy: -36.961
flat angles C4'-P-C4' energy: -35.968
flat angles P-C4'-P energy: -29.335
tors. eta vs tors. theta energy: -42.663
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: 5
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -495.384606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.384606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.770724 (E_RNA)
where:
Base-Base interactions energy: -338.096
where: short stacking energy: -151.379
Base-Backbone interact. energy: -0.301
local terms energy: -157.373940
where:
bonds (distance) C4'-P energy: -31.189
bonds (distance) P-C4' energy: -31.900
flat angles C4'-P-C4' energy: -34.295
flat angles P-C4'-P energy: -17.288
tors. eta vs tors. theta energy: -42.701
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: 21
Temperature: 1.050000
Total energy: -461.225036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.225036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.688935 (E_RNA)
where:
Base-Base interactions energy: -334.087
where: short stacking energy: -143.634
Base-Backbone interact. energy: -0.521
local terms energy: -127.081153
where:
bonds (distance) C4'-P energy: -24.045
bonds (distance) P-C4' energy: -31.066
flat angles C4'-P-C4' energy: -31.642
flat angles P-C4'-P energy: -9.977
tors. eta vs tors. theta energy: -30.351
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: 8
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -476.595674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.595674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.823087 (E_RNA)
where:
Base-Base interactions energy: -324.036
where: short stacking energy: -126.428
Base-Backbone interact. energy: -0.597
local terms energy: -152.189728
where:
bonds (distance) C4'-P energy: -25.483
bonds (distance) P-C4' energy: -29.673
flat angles C4'-P-C4' energy: -36.375
flat angles P-C4'-P energy: -25.785
tors. eta vs tors. theta energy: -34.873
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: 7
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -462.063554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.063554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.705967 (E_RNA)
where:
Base-Base interactions energy: -315.686
where: short stacking energy: -131.478
Base-Backbone interact. energy: -1.397
local terms energy: -145.623015
where:
bonds (distance) C4'-P energy: -24.403
bonds (distance) P-C4' energy: -28.081
flat angles C4'-P-C4' energy: -34.112
flat angles P-C4'-P energy: -20.099
tors. eta vs tors. theta energy: -38.929
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: 7, replica: 1
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -454.036240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.036240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.833944 (E_RNA)
where:
Base-Base interactions energy: -309.087
where: short stacking energy: -119.776
Base-Backbone interact. energy: -1.551
local terms energy: -144.195194
where:
bonds (distance) C4'-P energy: -27.162
bonds (distance) P-C4' energy: -32.642
flat angles C4'-P-C4' energy: -27.986
flat angles P-C4'-P energy: -19.088
tors. eta vs tors. theta energy: -37.317
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -418.514044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.514044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.548995 (E_RNA)
where:
Base-Base interactions energy: -277.139
where: short stacking energy: -109.957
Base-Backbone interact. energy: -1.382
local terms energy: -143.027185
where:
bonds (distance) C4'-P energy: -28.336
bonds (distance) P-C4' energy: -35.780
flat angles C4'-P-C4' energy: -30.808
flat angles P-C4'-P energy: -19.994
tors. eta vs tors. theta energy: -28.109
Dist. restrs. and SS energy: 3.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -412.764498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.764498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.811375 (E_RNA)
where:
Base-Base interactions energy: -281.929
where: short stacking energy: -104.702
Base-Backbone interact. energy: -1.041
local terms energy: -129.842038
where:
bonds (distance) C4'-P energy: -28.212
bonds (distance) P-C4' energy: -24.595
flat angles C4'-P-C4' energy: -29.274
flat angles P-C4'-P energy: -18.179
tors. eta vs tors. theta energy: -29.582
Dist. restrs. and SS energy: 0.047 (S_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: 21
Temperature: 1.350000
Total energy: -381.298359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.298359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.458747 (E_RNA)
where:
Base-Base interactions energy: -270.512
where: short stacking energy: -95.581
Base-Backbone interact. energy: 1.732
local terms energy: -112.678904
where:
bonds (distance) C4'-P energy: -28.485
bonds (distance) P-C4' energy: -24.490
flat angles C4'-P-C4' energy: -25.324
flat angles P-C4'-P energy: -15.870
tors. eta vs tors. theta energy: -18.511
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -548.514318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.514318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.741355 (E_RNA)
where:
Base-Base interactions energy: -374.764
where: short stacking energy: -153.968
Base-Backbone interact. energy: -1.157
local terms energy: -172.820527
where:
bonds (distance) C4'-P energy: -32.246
bonds (distance) P-C4' energy: -31.836
flat angles C4'-P-C4' energy: -41.327
flat angles P-C4'-P energy: -26.109
tors. eta vs tors. theta energy: -41.302
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -530.757866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.757866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.340812 (E_RNA)
where:
Base-Base interactions energy: -368.901
where: short stacking energy: -141.407
Base-Backbone interact. energy: -1.670
local terms energy: -160.770107
where:
bonds (distance) C4'-P energy: -34.304
bonds (distance) P-C4' energy: -27.719
flat angles C4'-P-C4' energy: -36.444
flat angles P-C4'-P energy: -20.051
tors. eta vs tors. theta energy: -42.252
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -496.739823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.739823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.220566 (E_RNA)
where:
Base-Base interactions energy: -328.763
where: short stacking energy: -138.070
Base-Backbone interact. energy: -0.391
local terms energy: -168.066593
where:
bonds (distance) C4'-P energy: -32.361
bonds (distance) P-C4' energy: -38.919
flat angles C4'-P-C4' energy: -37.378
flat angles P-C4'-P energy: -21.355
tors. eta vs tors. theta energy: -38.054
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: 4, replica: 5
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -476.317687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.317687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.658461 (E_RNA)
where:
Base-Base interactions energy: -316.195
where: short stacking energy: -136.811
Base-Backbone interact. energy: -0.299
local terms energy: -160.164582
where:
bonds (distance) C4'-P energy: -33.755
bonds (distance) P-C4' energy: -29.421
flat angles C4'-P-C4' energy: -33.151
flat angles P-C4'-P energy: -22.502
tors. eta vs tors. theta energy: -41.336
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -465.409671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.409671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.749424 (E_RNA)
where:
Base-Base interactions energy: -310.774
where: short stacking energy: -132.638
Base-Backbone interact. energy: -0.684
local terms energy: -154.290536
where:
bonds (distance) C4'-P energy: -29.111
bonds (distance) P-C4' energy: -32.274
flat angles C4'-P-C4' energy: -35.057
flat angles P-C4'-P energy: -24.754
tors. eta vs tors. theta energy: -33.094
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -461.226348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.226348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.663045 (E_RNA)
where:
Base-Base interactions energy: -307.018
where: short stacking energy: -132.966
Base-Backbone interact. energy: -0.163
local terms energy: -154.481475
where:
bonds (distance) C4'-P energy: -32.063
bonds (distance) P-C4' energy: -36.389
flat angles C4'-P-C4' energy: -33.335
flat angles P-C4'-P energy: -17.266
tors. eta vs tors. theta energy: -35.428
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -447.022444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.022444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.132949 (E_RNA)
where:
Base-Base interactions energy: -302.409
where: short stacking energy: -126.583
Base-Backbone interact. energy: -0.906
local terms energy: -143.817666
where:
bonds (distance) C4'-P energy: -27.657
bonds (distance) P-C4' energy: -27.115
flat angles C4'-P-C4' energy: -29.726
flat angles P-C4'-P energy: -22.577
tors. eta vs tors. theta energy: -36.742
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -425.741342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.741342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.779989 (E_RNA)
where:
Base-Base interactions energy: -296.504
where: short stacking energy: -110.195
Base-Backbone interact. energy: 1.937
local terms energy: -132.212722
where:
bonds (distance) C4'-P energy: -25.951
bonds (distance) P-C4' energy: -26.260
flat angles C4'-P-C4' energy: -29.862
flat angles P-C4'-P energy: -17.822
tors. eta vs tors. theta energy: -32.319
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: 9, replica: 3
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -422.247865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.247865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.337262 (E_RNA)
where:
Base-Base interactions energy: -296.698
where: short stacking energy: -114.111
Base-Backbone interact. energy: -0.526
local terms energy: -126.114174
where:
bonds (distance) C4'-P energy: -25.089
bonds (distance) P-C4' energy: -26.069
flat angles C4'-P-C4' energy: -27.308
flat angles P-C4'-P energy: -17.820
tors. eta vs tors. theta energy: -29.828
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: 2
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -375.908769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.908769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.232929 (E_RNA)
where:
Base-Base interactions energy: -257.287
where: short stacking energy: -94.510
Base-Backbone interact. energy: -1.607
local terms energy: -118.338190
where:
bonds (distance) C4'-P energy: -29.085
bonds (distance) P-C4' energy: -26.938
flat angles C4'-P-C4' energy: -29.659
flat angles P-C4'-P energy: -15.766
tors. eta vs tors. theta energy: -16.890
Dist. restrs. and SS energy: 1.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -545.783175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.783175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.844566 (E_RNA)
where:
Base-Base interactions energy: -364.052
where: short stacking energy: -154.087
Base-Backbone interact. energy: 0.109
local terms energy: -181.901639
where:
bonds (distance) C4'-P energy: -36.559
bonds (distance) P-C4' energy: -35.036
flat angles C4'-P-C4' energy: -34.672
flat angles P-C4'-P energy: -28.998
tors. eta vs tors. theta energy: -46.637
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -531.461512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.461512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.478071 (E_RNA)
where:
Base-Base interactions energy: -365.798
where: short stacking energy: -151.367
Base-Backbone interact. energy: -1.459
local terms energy: -165.221051
where:
bonds (distance) C4'-P energy: -26.456
bonds (distance) P-C4' energy: -33.358
flat angles C4'-P-C4' energy: -38.836
flat angles P-C4'-P energy: -22.124
tors. eta vs tors. theta energy: -44.448
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: 3, replica: 9
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -509.920967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.920967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.873788 (E_RNA)
where:
Base-Base interactions energy: -349.243
where: short stacking energy: -138.720
Base-Backbone interact. energy: -0.498
local terms energy: -161.132974
where:
bonds (distance) C4'-P energy: -31.263
bonds (distance) P-C4' energy: -39.492
flat angles C4'-P-C4' energy: -32.325
flat angles P-C4'-P energy: -21.103
tors. eta vs tors. theta energy: -36.950
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -480.192012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.192012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.668019 (E_RNA)
where:
Base-Base interactions energy: -325.393
where: short stacking energy: -131.477
Base-Backbone interact. energy: -0.683
local terms energy: -154.592323
where:
bonds (distance) C4'-P energy: -29.417
bonds (distance) P-C4' energy: -31.503
flat angles C4'-P-C4' energy: -34.748
flat angles P-C4'-P energy: -21.310
tors. eta vs tors. theta energy: -37.615
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: 7
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -468.864094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.864094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.008706 (E_RNA)
where:
Base-Base interactions energy: -317.666
where: short stacking energy: -122.711
Base-Backbone interact. energy: -0.607
local terms energy: -150.735676
where:
bonds (distance) C4'-P energy: -35.388
bonds (distance) P-C4' energy: -29.877
flat angles C4'-P-C4' energy: -35.419
flat angles P-C4'-P energy: -12.289
tors. eta vs tors. theta energy: -37.762
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: 1
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -478.383594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.383594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.494352 (E_RNA)
where:
Base-Base interactions energy: -327.141
where: short stacking energy: -127.385
Base-Backbone interact. energy: 5.325
local terms energy: -156.678603
where:
bonds (distance) C4'-P energy: -32.366
bonds (distance) P-C4' energy: -31.655
flat angles C4'-P-C4' energy: -33.347
flat angles P-C4'-P energy: -19.505
tors. eta vs tors. theta energy: -39.806
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -453.471472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.471472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.881326 (E_RNA)
where:
Base-Base interactions energy: -310.895
where: short stacking energy: -121.809
Base-Backbone interact. energy: -1.014
local terms energy: -141.972834
where:
bonds (distance) C4'-P energy: -23.771
bonds (distance) P-C4' energy: -36.360
flat angles C4'-P-C4' energy: -30.074
flat angles P-C4'-P energy: -13.468
tors. eta vs tors. theta energy: -38.300
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -436.985505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.985505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.373588 (E_RNA)
where:
Base-Base interactions energy: -307.126
where: short stacking energy: -129.074
Base-Backbone interact. energy: -1.877
local terms energy: -128.370605
where:
bonds (distance) C4'-P energy: -22.881
bonds (distance) P-C4' energy: -31.244
flat angles C4'-P-C4' energy: -24.468
flat angles P-C4'-P energy: -19.434
tors. eta vs tors. theta energy: -30.344
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: 3
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -418.630939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.630939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.164962 (E_RNA)
where:
Base-Base interactions energy: -292.703
where: short stacking energy: -108.994
Base-Backbone interact. energy: 3.184
local terms energy: -129.646415
where:
bonds (distance) C4'-P energy: -29.357
bonds (distance) P-C4' energy: -30.150
flat angles C4'-P-C4' energy: -27.906
flat angles P-C4'-P energy: -15.846
tors. eta vs tors. theta energy: -26.387
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -401.319389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.319389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.901713 (E_RNA)
where:
Base-Base interactions energy: -291.503
where: short stacking energy: -108.428
Base-Backbone interact. energy: -0.445
local terms energy: -109.953774
where:
bonds (distance) C4'-P energy: -20.754
bonds (distance) P-C4' energy: -25.014
flat angles C4'-P-C4' energy: -22.848
flat angles P-C4'-P energy: -13.026
tors. eta vs tors. theta energy: -28.313
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: 6
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -549.672105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.672105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.926202 (E_RNA)
where:
Base-Base interactions energy: -385.461
where: short stacking energy: -156.565
Base-Backbone interact. energy: -2.197
local terms energy: -162.268497
where:
bonds (distance) C4'-P energy: -20.220
bonds (distance) P-C4' energy: -35.010
flat angles C4'-P-C4' energy: -34.136
flat angles P-C4'-P energy: -26.289
tors. eta vs tors. theta energy: -46.613
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -529.595715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.595715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.945625 (E_RNA)
where:
Base-Base interactions energy: -363.584
where: short stacking energy: -147.497
Base-Backbone interact. energy: -1.697
local terms energy: -164.664353
where:
bonds (distance) C4'-P energy: -35.188
bonds (distance) P-C4' energy: -30.036
flat angles C4'-P-C4' energy: -33.478
flat angles P-C4'-P energy: -24.614
tors. eta vs tors. theta energy: -41.349
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -521.248328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.248328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.106651 (E_RNA)
where:
Base-Base interactions energy: -370.940
where: short stacking energy: -153.032
Base-Backbone interact. energy: 2.988
local terms energy: -154.154179
where:
bonds (distance) C4'-P energy: -25.067
bonds (distance) P-C4' energy: -32.003
flat angles C4'-P-C4' energy: -33.770
flat angles P-C4'-P energy: -21.255
tors. eta vs tors. theta energy: -42.059
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -485.224622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.224622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.019018 (E_RNA)
where:
Base-Base interactions energy: -333.322
where: short stacking energy: -137.049
Base-Backbone interact. energy: 1.404
local terms energy: -154.100262
where:
bonds (distance) C4'-P energy: -29.230
bonds (distance) P-C4' energy: -30.444
flat angles C4'-P-C4' energy: -31.172
flat angles P-C4'-P energy: -27.859
tors. eta vs tors. theta energy: -35.396
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -476.734454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.734454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.056676 (E_RNA)
where:
Base-Base interactions energy: -324.472
where: short stacking energy: -134.563
Base-Backbone interact. energy: -0.872
local terms energy: -151.713289
where:
bonds (distance) C4'-P energy: -34.549
bonds (distance) P-C4' energy: -27.775
flat angles C4'-P-C4' energy: -32.286
flat angles P-C4'-P energy: -21.858
tors. eta vs tors. theta energy: -35.245
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -443.008183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.008183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.677303 (E_RNA)
where:
Base-Base interactions energy: -293.173
where: short stacking energy: -118.007
Base-Backbone interact. energy: -0.741
local terms energy: -149.763337
where:
bonds (distance) C4'-P energy: -31.350
bonds (distance) P-C4' energy: -34.309
flat angles C4'-P-C4' energy: -32.364
flat angles P-C4'-P energy: -23.653
tors. eta vs tors. theta energy: -28.088
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: 10
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -446.419456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.419456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.557661 (E_RNA)
where:
Base-Base interactions energy: -296.521
where: short stacking energy: -121.106
Base-Backbone interact. energy: -0.804
local terms energy: -149.232779
where:
bonds (distance) C4'-P energy: -28.789
bonds (distance) P-C4' energy: -29.843
flat angles C4'-P-C4' energy: -36.597
flat angles P-C4'-P energy: -19.234
tors. eta vs tors. theta energy: -34.769
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: 8, replica: 8
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -441.248835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.248835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.307179 (E_RNA)
where:
Base-Base interactions energy: -299.829
where: short stacking energy: -109.293
Base-Backbone interact. energy: -0.579
local terms energy: -141.899854
where:
bonds (distance) C4'-P energy: -29.718
bonds (distance) P-C4' energy: -31.745
flat angles C4'-P-C4' energy: -29.676
flat angles P-C4'-P energy: -16.297
tors. eta vs tors. theta energy: -34.464
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: 9, replica: 2
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -423.192656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.192656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.250234 (E_RNA)
where:
Base-Base interactions energy: -295.728
where: short stacking energy: -116.635
Base-Backbone interact. energy: -0.340
local terms energy: -129.182920
where:
bonds (distance) C4'-P energy: -25.043
bonds (distance) P-C4' energy: -30.562
flat angles C4'-P-C4' energy: -25.143
flat angles P-C4'-P energy: -11.949
tors. eta vs tors. theta energy: -36.486
Dist. restrs. and SS energy: 2.058 (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: 3
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -402.201145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.201145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.620298 (E_RNA)
where:
Base-Base interactions energy: -278.151
where: short stacking energy: -102.479
Base-Backbone interact. energy: -1.523
local terms energy: -122.945884
where:
bonds (distance) C4'-P energy: -16.546
bonds (distance) P-C4' energy: -33.371
flat angles C4'-P-C4' energy: -28.650
flat angles P-C4'-P energy: -19.798
tors. eta vs tors. theta energy: -24.582
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: 1, replica: 6
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -551.208759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.208759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.406954 (E_RNA)
where:
Base-Base interactions energy: -383.652
where: short stacking energy: -151.494
Base-Backbone interact. energy: -2.777
local terms energy: -164.978320
where:
bonds (distance) C4'-P energy: -26.760
bonds (distance) P-C4' energy: -37.461
flat angles C4'-P-C4' energy: -35.366
flat angles P-C4'-P energy: -23.928
tors. eta vs tors. theta energy: -41.464
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -521.990657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.990657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.130692 (E_RNA)
where:
Base-Base interactions energy: -362.730
where: short stacking energy: -130.154
Base-Backbone interact. energy: -2.462
local terms energy: -156.938513
where:
bonds (distance) C4'-P energy: -32.282
bonds (distance) P-C4' energy: -32.913
flat angles C4'-P-C4' energy: -36.654
flat angles P-C4'-P energy: -18.737
tors. eta vs tors. theta energy: -36.353
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: 3, replica: 4
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -512.650932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.650932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.008886 (E_RNA)
where:
Base-Base interactions energy: -344.173
where: short stacking energy: -145.166
Base-Backbone interact. energy: -0.540
local terms energy: -169.295869
where:
bonds (distance) C4'-P energy: -35.196
bonds (distance) P-C4' energy: -32.722
flat angles C4'-P-C4' energy: -37.877
flat angles P-C4'-P energy: -17.400
tors. eta vs tors. theta energy: -46.101
Dist. restrs. and SS energy: 1.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -489.119771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.119771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.290552 (E_RNA)
where:
Base-Base interactions energy: -334.585
where: short stacking energy: -134.111
Base-Backbone interact. energy: 0.907
local terms energy: -155.612629
where:
bonds (distance) C4'-P energy: -35.140
bonds (distance) P-C4' energy: -24.246
flat angles C4'-P-C4' energy: -32.922
flat angles P-C4'-P energy: -22.735
tors. eta vs tors. theta energy: -40.570
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: 7
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -463.789651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.789651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.899951 (E_RNA)
where:
Base-Base interactions energy: -310.271
where: short stacking energy: -125.891
Base-Backbone interact. energy: 0.671
local terms energy: -154.300385
where:
bonds (distance) C4'-P energy: -31.370
bonds (distance) P-C4' energy: -25.582
flat angles C4'-P-C4' energy: -36.739
flat angles P-C4'-P energy: -24.484
tors. eta vs tors. theta energy: -36.126
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -462.921790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.921790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.423775 (E_RNA)
where:
Base-Base interactions energy: -306.284
where: short stacking energy: -128.706
Base-Backbone interact. energy: 1.383
local terms energy: -158.522778
where:
bonds (distance) C4'-P energy: -35.038
bonds (distance) P-C4' energy: -32.236
flat angles C4'-P-C4' energy: -35.553
flat angles P-C4'-P energy: -22.788
tors. eta vs tors. theta energy: -32.908
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: 1
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -441.657270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.657270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.417735 (E_RNA)
where:
Base-Base interactions energy: -306.071
where: short stacking energy: -121.300
Base-Backbone interact. energy: 0.467
local terms energy: -136.814283
where:
bonds (distance) C4'-P energy: -32.744
bonds (distance) P-C4' energy: -27.998
flat angles C4'-P-C4' energy: -28.307
flat angles P-C4'-P energy: -16.725
tors. eta vs tors. theta energy: -31.040
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: 2
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -425.451616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.451616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.745690 (E_RNA)
where:
Base-Base interactions energy: -294.344
where: short stacking energy: -118.989
Base-Backbone interact. energy: -1.591
local terms energy: -133.811270
where:
bonds (distance) C4'-P energy: -23.610
bonds (distance) P-C4' energy: -31.890
flat angles C4'-P-C4' energy: -28.985
flat angles P-C4'-P energy: -18.064
tors. eta vs tors. theta energy: -31.262
Dist. restrs. and SS energy: 4.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -425.010297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.010297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.876617 (E_RNA)
where:
Base-Base interactions energy: -292.363
where: short stacking energy: -112.978
Base-Backbone interact. energy: -2.463
local terms energy: -131.050981
where:
bonds (distance) C4'-P energy: -30.328
bonds (distance) P-C4' energy: -31.172
flat angles C4'-P-C4' energy: -25.979
flat angles P-C4'-P energy: -14.191
tors. eta vs tors. theta energy: -29.382
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: 10, replica: 3
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -421.916174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.916174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.307782 (E_RNA)
where:
Base-Base interactions energy: -278.453
where: short stacking energy: -116.648
Base-Backbone interact. energy: 0.279
local terms energy: -145.133281
where:
bonds (distance) C4'-P energy: -32.632
bonds (distance) P-C4' energy: -30.922
flat angles C4'-P-C4' energy: -31.437
flat angles P-C4'-P energy: -18.940
tors. eta vs tors. theta energy: -31.202
Dist. restrs. and SS energy: 1.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -541.763584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.763584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.799705 (E_RNA)
where:
Base-Base interactions energy: -364.944
where: short stacking energy: -142.788
Base-Backbone interact. energy: -0.717
local terms energy: -176.137891
where:
bonds (distance) C4'-P energy: -35.213
bonds (distance) P-C4' energy: -37.370
flat angles C4'-P-C4' energy: -40.382
flat angles P-C4'-P energy: -26.866
tors. eta vs tors. theta energy: -36.307
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -536.284383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.284383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.392602 (E_RNA)
where:
Base-Base interactions energy: -365.110
where: short stacking energy: -144.743
Base-Backbone interact. energy: -1.230
local terms energy: -170.053044
where:
bonds (distance) C4'-P energy: -36.077
bonds (distance) P-C4' energy: -31.113
flat angles C4'-P-C4' energy: -29.297
flat angles P-C4'-P energy: -28.335
tors. eta vs tors. theta energy: -45.231
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: 5
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -504.030788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.030788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.097706 (E_RNA)
where:
Base-Base interactions energy: -340.004
where: short stacking energy: -139.164
Base-Backbone interact. energy: -0.866
local terms energy: -163.228373
where:
bonds (distance) C4'-P energy: -32.653
bonds (distance) P-C4' energy: -32.917
flat angles C4'-P-C4' energy: -35.884
flat angles P-C4'-P energy: -21.097
tors. eta vs tors. theta energy: -40.679
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -503.697268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.697268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.539465 (E_RNA)
where:
Base-Base interactions energy: -346.962
where: short stacking energy: -138.734
Base-Backbone interact. energy: -0.249
local terms energy: -157.328107
where:
bonds (distance) C4'-P energy: -25.909
bonds (distance) P-C4' energy: -36.800
flat angles C4'-P-C4' energy: -36.853
flat angles P-C4'-P energy: -16.062
tors. eta vs tors. theta energy: -41.704
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -478.576874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.576874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.829892 (E_RNA)
where:
Base-Base interactions energy: -338.730
where: short stacking energy: -132.552
Base-Backbone interact. energy: 5.178
local terms energy: -145.278303
where:
bonds (distance) C4'-P energy: -32.060
bonds (distance) P-C4' energy: -33.462
flat angles C4'-P-C4' energy: -31.490
flat angles P-C4'-P energy: -14.200
tors. eta vs tors. theta energy: -34.066
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -466.740996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.740996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.370589 (E_RNA)
where:
Base-Base interactions energy: -317.830
where: short stacking energy: -131.223
Base-Backbone interact. energy: 1.699
local terms energy: -151.239571
where:
bonds (distance) C4'-P energy: -29.564
bonds (distance) P-C4' energy: -35.102
flat angles C4'-P-C4' energy: -34.569
flat angles P-C4'-P energy: -19.540
tors. eta vs tors. theta energy: -32.465
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -457.234572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.234572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.199502 (E_RNA)
where:
Base-Base interactions energy: -317.027
where: short stacking energy: -120.418
Base-Backbone interact. energy: -0.099
local terms energy: -143.073727
where:
bonds (distance) C4'-P energy: -25.435
bonds (distance) P-C4' energy: -31.357
flat angles C4'-P-C4' energy: -28.696
flat angles P-C4'-P energy: -23.501
tors. eta vs tors. theta energy: -34.084
Dist. restrs. and SS energy: 2.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -425.358741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.358741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.428934 (E_RNA)
where:
Base-Base interactions energy: -296.125
where: short stacking energy: -119.106
Base-Backbone interact. energy: -0.164
local terms energy: -130.140872
where:
bonds (distance) C4'-P energy: -30.863
bonds (distance) P-C4' energy: -21.008
flat angles C4'-P-C4' energy: -36.742
flat angles P-C4'-P energy: -9.644
tors. eta vs tors. theta energy: -31.884
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: 9, replica: 3
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -415.261629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.261629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.966632 (E_RNA)
where:
Base-Base interactions energy: -302.600
where: short stacking energy: -122.543
Base-Backbone interact. energy: -0.086
local terms energy: -113.280793
where:
bonds (distance) C4'-P energy: -21.564
bonds (distance) P-C4' energy: -23.998
flat angles C4'-P-C4' energy: -24.427
flat angles P-C4'-P energy: -14.156
tors. eta vs tors. theta energy: -29.135
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: 8
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -410.363131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.363131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.401206 (E_RNA)
where:
Base-Base interactions energy: -278.136
where: short stacking energy: -110.197
Base-Backbone interact. energy: 0.357
local terms energy: -133.621740
where:
bonds (distance) C4'-P energy: -29.224
bonds (distance) P-C4' energy: -28.056
flat angles C4'-P-C4' energy: -22.409
flat angles P-C4'-P energy: -20.359
tors. eta vs tors. theta energy: -33.574
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: 1, replica: 9
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -549.426140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.426140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.644989 (E_RNA)
where:
Base-Base interactions energy: -385.030
where: short stacking energy: -147.613
Base-Backbone interact. energy: -0.241
local terms energy: -165.373463
where:
bonds (distance) C4'-P energy: -32.538
bonds (distance) P-C4' energy: -29.977
flat angles C4'-P-C4' energy: -35.921
flat angles P-C4'-P energy: -22.997
tors. eta vs tors. theta energy: -43.940
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: 2, replica: 6
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -527.778321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.778321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.156575 (E_RNA)
where:
Base-Base interactions energy: -356.647
where: short stacking energy: -142.488
Base-Backbone interact. energy: 0.433
local terms energy: -171.942070
where:
bonds (distance) C4'-P energy: -35.266
bonds (distance) P-C4' energy: -37.766
flat angles C4'-P-C4' energy: -36.677
flat angles P-C4'-P energy: -20.344
tors. eta vs tors. theta energy: -41.889
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: 5
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -513.585047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.585047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.002528 (E_RNA)
where:
Base-Base interactions energy: -352.350
where: short stacking energy: -145.832
Base-Backbone interact. energy: 0.007
local terms energy: -161.660261
where:
bonds (distance) C4'-P energy: -35.250
bonds (distance) P-C4' energy: -25.432
flat angles C4'-P-C4' energy: -34.434
flat angles P-C4'-P energy: -19.630
tors. eta vs tors. theta energy: -46.914
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: 4
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -512.118000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.118000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.234333 (E_RNA)
where:
Base-Base interactions energy: -348.706
where: short stacking energy: -137.963
Base-Backbone interact. energy: -0.153
local terms energy: -164.375061
where:
bonds (distance) C4'-P energy: -29.056
bonds (distance) P-C4' energy: -37.144
flat angles C4'-P-C4' energy: -30.435
flat angles P-C4'-P energy: -23.098
tors. eta vs tors. theta energy: -44.642
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: 5, replica: 10
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -474.850038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.850038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.795672 (E_RNA)
where:
Base-Base interactions energy: -318.323
where: short stacking energy: -135.790
Base-Backbone interact. energy: -0.985
local terms energy: -156.487068
where:
bonds (distance) C4'-P energy: -29.227
bonds (distance) P-C4' energy: -27.742
flat angles C4'-P-C4' energy: -39.784
flat angles P-C4'-P energy: -20.330
tors. eta vs tors. theta energy: -39.404
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: 6, replica: 1
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -467.404244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.404244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.279978 (E_RNA)
where:
Base-Base interactions energy: -316.063
where: short stacking energy: -128.514
Base-Backbone interact. energy: 1.773
local terms energy: -153.989231
where:
bonds (distance) C4'-P energy: -30.357
bonds (distance) P-C4' energy: -33.320
flat angles C4'-P-C4' energy: -30.042
flat angles P-C4'-P energy: -26.909
tors. eta vs tors. theta energy: -33.361
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -449.595754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.595754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.748231 (E_RNA)
where:
Base-Base interactions energy: -299.717
where: short stacking energy: -128.830
Base-Backbone interact. energy: -0.448
local terms energy: -149.583010
where:
bonds (distance) C4'-P energy: -31.586
bonds (distance) P-C4' energy: -27.028
flat angles C4'-P-C4' energy: -31.891
flat angles P-C4'-P energy: -25.638
tors. eta vs tors. theta energy: -33.440
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -421.292292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.292292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.909170 (E_RNA)
where:
Base-Base interactions energy: -294.195
where: short stacking energy: -105.708
Base-Backbone interact. energy: 3.209
local terms energy: -130.923670
where:
bonds (distance) C4'-P energy: -32.197
bonds (distance) P-C4' energy: -31.091
flat angles C4'-P-C4' energy: -28.204
flat angles P-C4'-P energy: -8.988
tors. eta vs tors. theta energy: -30.444
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: 2
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -426.937354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.937354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.111358 (E_RNA)
where:
Base-Base interactions energy: -311.390
where: short stacking energy: -119.725
Base-Backbone interact. energy: 0.057
local terms energy: -115.778279
where:
bonds (distance) C4'-P energy: -18.333
bonds (distance) P-C4' energy: -22.459
flat angles C4'-P-C4' energy: -25.257
flat angles P-C4'-P energy: -19.244
tors. eta vs tors. theta energy: -30.485
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: 10, replica: 8
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -437.386115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.386115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.754458 (E_RNA)
where:
Base-Base interactions energy: -306.350
where: short stacking energy: -114.538
Base-Backbone interact. energy: -1.406
local terms energy: -130.998306
where:
bonds (distance) C4'-P energy: -18.041
bonds (distance) P-C4' energy: -24.695
flat angles C4'-P-C4' energy: -33.589
flat angles P-C4'-P energy: -22.702
tors. eta vs tors. theta energy: -31.971
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: 1, replica: 6
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -524.669568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.669568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.961769 (E_RNA)
where:
Base-Base interactions energy: -364.928
where: short stacking energy: -140.091
Base-Backbone interact. energy: 0.896
local terms energy: -160.929017
where:
bonds (distance) C4'-P energy: -31.751
bonds (distance) P-C4' energy: -28.697
flat angles C4'-P-C4' energy: -31.503
flat angles P-C4'-P energy: -28.463
tors. eta vs tors. theta energy: -40.515
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: 28
Temperature: 0.950000
Total energy: -534.308549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.308549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.185047 (E_RNA)
where:
Base-Base interactions energy: -377.596
where: short stacking energy: -144.116
Base-Backbone interact. energy: 0.501
local terms energy: -158.090326
where:
bonds (distance) C4'-P energy: -28.029
bonds (distance) P-C4' energy: -35.392
flat angles C4'-P-C4' energy: -33.040
flat angles P-C4'-P energy: -22.882
tors. eta vs tors. theta energy: -38.748
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: 4
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -520.881394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.881394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.171739 (E_RNA)
where:
Base-Base interactions energy: -350.437
where: short stacking energy: -136.971
Base-Backbone interact. energy: -0.221
local terms energy: -171.513816
where:
bonds (distance) C4'-P energy: -33.788
bonds (distance) P-C4' energy: -32.514
flat angles C4'-P-C4' energy: -38.149
flat angles P-C4'-P energy: -24.852
tors. eta vs tors. theta energy: -42.212
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: 4, replica: 5
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -503.178651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.178651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.232463 (E_RNA)
where:
Base-Base interactions energy: -354.528
where: short stacking energy: -140.804
Base-Backbone interact. energy: -0.179
local terms energy: -148.525780
where:
bonds (distance) C4'-P energy: -22.896
bonds (distance) P-C4' energy: -32.023
flat angles C4'-P-C4' energy: -31.309
flat angles P-C4'-P energy: -18.430
tors. eta vs tors. theta energy: -43.867
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: 5, replica: 10
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -482.768703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.768703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.225866 (E_RNA)
where:
Base-Base interactions energy: -330.606
where: short stacking energy: -137.363
Base-Backbone interact. energy: -0.438
local terms energy: -152.181353
where:
bonds (distance) C4'-P energy: -23.320
bonds (distance) P-C4' energy: -25.901
flat angles C4'-P-C4' energy: -36.424
flat angles P-C4'-P energy: -26.219
tors. eta vs tors. theta energy: -40.317
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: 6, replica: 1
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -468.759040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.759040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.527250 (E_RNA)
where:
Base-Base interactions energy: -314.465
where: short stacking energy: -129.049
Base-Backbone interact. energy: -1.848
local terms energy: -153.214146
where:
bonds (distance) C4'-P energy: -29.628
bonds (distance) P-C4' energy: -29.710
flat angles C4'-P-C4' energy: -34.746
flat angles P-C4'-P energy: -20.650
tors. eta vs tors. theta energy: -38.480
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -442.535761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.535761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.942790 (E_RNA)
where:
Base-Base interactions energy: -308.878
where: short stacking energy: -120.778
Base-Backbone interact. energy: 0.243
local terms energy: -134.308417
where:
bonds (distance) C4'-P energy: -38.314
bonds (distance) P-C4' energy: -34.036
flat angles C4'-P-C4' energy: -22.937
flat angles P-C4'-P energy: -15.959
tors. eta vs tors. theta energy: -23.063
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: 7
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -428.854722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.854722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.674950 (E_RNA)
where:
Base-Base interactions energy: -284.902
where: short stacking energy: -113.785
Base-Backbone interact. energy: -1.686
local terms energy: -143.086953
where:
bonds (distance) C4'-P energy: -31.576
bonds (distance) P-C4' energy: -29.611
flat angles C4'-P-C4' energy: -36.787
flat angles P-C4'-P energy: -20.201
tors. eta vs tors. theta energy: -24.912
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: 9, replica: 8
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -437.495184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.495184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.880856 (E_RNA)
where:
Base-Base interactions energy: -308.406
where: short stacking energy: -131.294
Base-Backbone interact. energy: -0.295
local terms energy: -129.180383
where:
bonds (distance) C4'-P energy: -24.670
bonds (distance) P-C4' energy: -25.241
flat angles C4'-P-C4' energy: -24.900
flat angles P-C4'-P energy: -17.022
tors. eta vs tors. theta energy: -37.346
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: 10, replica: 2
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -403.357357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.357357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.788339 (E_RNA)
where:
Base-Base interactions energy: -273.385
where: short stacking energy: -110.399
Base-Backbone interact. energy: -0.681
local terms energy: -129.722959
where:
bonds (distance) C4'-P energy: -22.367
bonds (distance) P-C4' energy: -25.330
flat angles C4'-P-C4' energy: -31.434
flat angles P-C4'-P energy: -22.488
tors. eta vs tors. theta energy: -28.104
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: 1, replica: 6
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -547.968303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.968303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.067591 (E_RNA)
where:
Base-Base interactions energy: -378.045
where: short stacking energy: -143.707
Base-Backbone interact. energy: -1.272
local terms energy: -168.750752
where:
bonds (distance) C4'-P energy: -28.245
bonds (distance) P-C4' energy: -35.714
flat angles C4'-P-C4' energy: -41.769
flat angles P-C4'-P energy: -24.614
tors. eta vs tors. theta energy: -38.410
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: 9
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -530.341655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.341655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.579331 (E_RNA)
where:
Base-Base interactions energy: -369.693
where: short stacking energy: -147.192
Base-Backbone interact. energy: -0.850
local terms energy: -160.036470
where:
bonds (distance) C4'-P energy: -34.225
bonds (distance) P-C4' energy: -31.911
flat angles C4'-P-C4' energy: -29.874
flat angles P-C4'-P energy: -24.385
tors. eta vs tors. theta energy: -39.641
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: 4
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -523.878894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.878894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.497096 (E_RNA)
where:
Base-Base interactions energy: -356.607
where: short stacking energy: -142.534
Base-Backbone interact. energy: -1.761
local terms energy: -166.129151
where:
bonds (distance) C4'-P energy: -29.067
bonds (distance) P-C4' energy: -35.063
flat angles C4'-P-C4' energy: -37.062
flat angles P-C4'-P energy: -26.075
tors. eta vs tors. theta energy: -38.862
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: 4, replica: 5
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -516.470055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.470055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.854574 (E_RNA)
where:
Base-Base interactions energy: -353.997
where: short stacking energy: -149.010
Base-Backbone interact. energy: -1.352
local terms energy: -161.506048
where:
bonds (distance) C4'-P energy: -23.536
bonds (distance) P-C4' energy: -30.869
flat angles C4'-P-C4' energy: -38.815
flat angles P-C4'-P energy: -24.129
tors. eta vs tors. theta energy: -44.157
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: 10
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -473.152903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.152903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.692002 (E_RNA)
where:
Base-Base interactions energy: -320.740
where: short stacking energy: -122.231
Base-Backbone interact. energy: -0.364
local terms energy: -152.588218
where:
bonds (distance) C4'-P energy: -34.811
bonds (distance) P-C4' energy: -26.955
flat angles C4'-P-C4' energy: -38.549
flat angles P-C4'-P energy: -19.673
tors. eta vs tors. theta energy: -32.600
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: 1
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -445.465174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.465174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.122634 (E_RNA)
where:
Base-Base interactions energy: -308.496
where: short stacking energy: -125.628
Base-Backbone interact. energy: 1.660
local terms energy: -139.286323
where:
bonds (distance) C4'-P energy: -26.125
bonds (distance) P-C4' energy: -30.900
flat angles C4'-P-C4' energy: -32.754
flat angles P-C4'-P energy: -17.008
tors. eta vs tors. theta energy: -32.500
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: 3
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -432.211765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.211765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.324587 (E_RNA)
where:
Base-Base interactions energy: -305.245
where: short stacking energy: -123.111
Base-Backbone interact. energy: 0.393
local terms energy: -127.472712
where:
bonds (distance) C4'-P energy: -21.421
bonds (distance) P-C4' energy: -22.906
flat angles C4'-P-C4' energy: -29.757
flat angles P-C4'-P energy: -24.078
tors. eta vs tors. theta energy: -29.311
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: 8, replica: 8
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -438.218285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.218285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.756964 (E_RNA)
where:
Base-Base interactions energy: -291.974
where: short stacking energy: -118.245
Base-Backbone interact. energy: -1.270
local terms energy: -145.512650
where:
bonds (distance) C4'-P energy: -25.540
bonds (distance) P-C4' energy: -31.542
flat angles C4'-P-C4' energy: -31.645
flat angles P-C4'-P energy: -20.637
tors. eta vs tors. theta energy: -36.148
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -416.930551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.930551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.260991 (E_RNA)
where:
Base-Base interactions energy: -286.489
where: short stacking energy: -107.941
Base-Backbone interact. energy: -1.189
local terms energy: -129.582245
where:
bonds (distance) C4'-P energy: -27.744
bonds (distance) P-C4' energy: -25.473
flat angles C4'-P-C4' energy: -28.241
flat angles P-C4'-P energy: -23.888
tors. eta vs tors. theta energy: -24.237
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -406.504434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.504434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.357985 (E_RNA)
where:
Base-Base interactions energy: -286.539
where: short stacking energy: -105.134
Base-Backbone interact. energy: -1.724
local terms energy: -119.095229
where:
bonds (distance) C4'-P energy: -29.503
bonds (distance) P-C4' energy: -25.410
flat angles C4'-P-C4' energy: -23.218
flat angles P-C4'-P energy: -16.737
tors. eta vs tors. theta energy: -24.227
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -547.740042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.740042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.263404 (E_RNA)
where:
Base-Base interactions energy: -383.677
where: short stacking energy: -161.280
Base-Backbone interact. energy: 0.346
local terms energy: -164.932705
where:
bonds (distance) C4'-P energy: -36.859
bonds (distance) P-C4' energy: -32.128
flat angles C4'-P-C4' energy: -36.324
flat angles P-C4'-P energy: -17.119
tors. eta vs tors. theta energy: -42.504
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -538.504680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.504680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.132957 (E_RNA)
where:
Base-Base interactions energy: -371.423
where: short stacking energy: -143.746
Base-Backbone interact. energy: -0.975
local terms energy: -166.734313
where:
bonds (distance) C4'-P energy: -33.495
bonds (distance) P-C4' energy: -32.937
flat angles C4'-P-C4' energy: -34.245
flat angles P-C4'-P energy: -20.699
tors. eta vs tors. theta energy: -45.359
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: 4
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -520.600501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.600501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.968486 (E_RNA)
where:
Base-Base interactions energy: -365.320
where: short stacking energy: -144.943
Base-Backbone interact. energy: -1.068
local terms energy: -154.580602
where:
bonds (distance) C4'-P energy: -27.909
bonds (distance) P-C4' energy: -32.664
flat angles C4'-P-C4' energy: -31.497
flat angles P-C4'-P energy: -22.225
tors. eta vs tors. theta energy: -40.286
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -501.944020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.944020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.137865 (E_RNA)
where:
Base-Base interactions energy: -352.211
where: short stacking energy: -140.888
Base-Backbone interact. energy: 2.644
local terms energy: -152.570308
where:
bonds (distance) C4'-P energy: -33.389
bonds (distance) P-C4' energy: -29.606
flat angles C4'-P-C4' energy: -31.429
flat angles P-C4'-P energy: -22.287
tors. eta vs tors. theta energy: -35.859
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -470.937624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.937624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.223548 (E_RNA)
where:
Base-Base interactions energy: -314.789
where: short stacking energy: -121.764
Base-Backbone interact. energy: 0.444
local terms energy: -156.878458
where:
bonds (distance) C4'-P energy: -31.222
bonds (distance) P-C4' energy: -33.562
flat angles C4'-P-C4' energy: -34.392
flat angles P-C4'-P energy: -22.082
tors. eta vs tors. theta energy: -35.620
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -461.104925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.104925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.140691 (E_RNA)
where:
Base-Base interactions energy: -321.848
where: short stacking energy: -134.935
Base-Backbone interact. energy: 0.756
local terms energy: -141.049176
where:
bonds (distance) C4'-P energy: -20.531
bonds (distance) P-C4' energy: -30.983
flat angles C4'-P-C4' energy: -39.362
flat angles P-C4'-P energy: -18.514
tors. eta vs tors. theta energy: -31.659
Dist. restrs. and SS energy: 1.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -446.502316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.502316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.680263 (E_RNA)
where:
Base-Base interactions energy: -308.586
where: short stacking energy: -117.581
Base-Backbone interact. energy: 0.787
local terms energy: -138.881731
where:
bonds (distance) C4'-P energy: -30.415
bonds (distance) P-C4' energy: -29.802
flat angles C4'-P-C4' energy: -32.105
flat angles P-C4'-P energy: -17.766
tors. eta vs tors. theta energy: -28.793
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -411.570707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.570707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.317883 (E_RNA)
where:
Base-Base interactions energy: -286.351
where: short stacking energy: -117.196
Base-Backbone interact. energy: -1.435
local terms energy: -124.531390
where:
bonds (distance) C4'-P energy: -20.682
bonds (distance) P-C4' energy: -35.442
flat angles C4'-P-C4' energy: -22.589
flat angles P-C4'-P energy: -19.293
tors. eta vs tors. theta energy: -26.525
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: 9, replica: 7
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -425.504618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.504618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.418985 (E_RNA)
where:
Base-Base interactions energy: -299.937
where: short stacking energy: -116.186
Base-Backbone interact. energy: -0.523
local terms energy: -125.959900
where:
bonds (distance) C4'-P energy: -26.858
bonds (distance) P-C4' energy: -26.464
flat angles C4'-P-C4' energy: -25.879
flat angles P-C4'-P energy: -13.013
tors. eta vs tors. theta energy: -33.747
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: 30
Temperature: 1.350000
Total energy: -396.503380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.503380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.942467 (E_RNA)
where:
Base-Base interactions energy: -263.196
where: short stacking energy: -95.111
Base-Backbone interact. energy: -1.015
local terms energy: -132.732260
where:
bonds (distance) C4'-P energy: -30.187
bonds (distance) P-C4' energy: -32.065
flat angles C4'-P-C4' energy: -24.741
flat angles P-C4'-P energy: -20.250
tors. eta vs tors. theta energy: -25.489
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: 1, replica: 9
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -577.568200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.568200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.282762 (E_RNA)
where:
Base-Base interactions energy: -404.181
where: short stacking energy: -152.153
Base-Backbone interact. energy: -0.808
local terms energy: -173.293531
where:
bonds (distance) C4'-P energy: -37.030
bonds (distance) P-C4' energy: -35.862
flat angles C4'-P-C4' energy: -35.982
flat angles P-C4'-P energy: -21.394
tors. eta vs tors. theta energy: -43.026
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: 2, replica: 6
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -536.544157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.544157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.776935 (E_RNA)
where:
Base-Base interactions energy: -363.174
where: short stacking energy: -152.818
Base-Backbone interact. energy: -0.320
local terms energy: -173.283504
where:
bonds (distance) C4'-P energy: -30.634
bonds (distance) P-C4' energy: -35.555
flat angles C4'-P-C4' energy: -35.867
flat angles P-C4'-P energy: -27.311
tors. eta vs tors. theta energy: -43.916
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: 3, replica: 4
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -508.529579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.529579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.986444 (E_RNA)
where:
Base-Base interactions energy: -345.639
where: short stacking energy: -146.261
Base-Backbone interact. energy: -0.788
local terms energy: -162.559183
where:
bonds (distance) C4'-P energy: -33.680
bonds (distance) P-C4' energy: -26.480
flat angles C4'-P-C4' energy: -34.710
flat angles P-C4'-P energy: -25.474
tors. eta vs tors. theta energy: -42.215
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: 31
Temperature: 1.050000
Total energy: -518.041914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.041914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.450919 (E_RNA)
where:
Base-Base interactions energy: -350.875
where: short stacking energy: -138.847
Base-Backbone interact. energy: -0.729
local terms energy: -166.846554
where:
bonds (distance) C4'-P energy: -30.869
bonds (distance) P-C4' energy: -32.628
flat angles C4'-P-C4' energy: -34.304
flat angles P-C4'-P energy: -20.936
tors. eta vs tors. theta energy: -48.110
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -469.516042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.516042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.857592 (E_RNA)
where:
Base-Base interactions energy: -311.807
where: short stacking energy: -131.859
Base-Backbone interact. energy: 0.453
local terms energy: -158.502826
where:
bonds (distance) C4'-P energy: -23.848
bonds (distance) P-C4' energy: -38.393
flat angles C4'-P-C4' energy: -32.394
flat angles P-C4'-P energy: -25.362
tors. eta vs tors. theta energy: -38.505
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -453.505476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.505476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.039881 (E_RNA)
where:
Base-Base interactions energy: -318.541
where: short stacking energy: -130.151
Base-Backbone interact. energy: -0.681
local terms energy: -134.817773
where:
bonds (distance) C4'-P energy: -28.576
bonds (distance) P-C4' energy: -29.018
flat angles C4'-P-C4' energy: -27.360
flat angles P-C4'-P energy: -18.336
tors. eta vs tors. theta energy: -31.527
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: 1
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -457.261032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.261032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.791903 (E_RNA)
where:
Base-Base interactions energy: -321.438
where: short stacking energy: -127.525
Base-Backbone interact. energy: -1.002
local terms energy: -135.352237
where:
bonds (distance) C4'-P energy: -31.533
bonds (distance) P-C4' energy: -15.371
flat angles C4'-P-C4' energy: -27.705
flat angles P-C4'-P energy: -20.982
tors. eta vs tors. theta energy: -39.761
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -429.862671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.862671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.439173 (E_RNA)
where:
Base-Base interactions energy: -295.313
where: short stacking energy: -120.983
Base-Backbone interact. energy: 2.640
local terms energy: -137.766364
where:
bonds (distance) C4'-P energy: -22.839
bonds (distance) P-C4' energy: -22.975
flat angles C4'-P-C4' energy: -35.376
flat angles P-C4'-P energy: -22.997
tors. eta vs tors. theta energy: -33.580
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: 9, replica: 8
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -404.305039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.305039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.655030 (E_RNA)
where:
Base-Base interactions energy: -271.543
where: short stacking energy: -109.649
Base-Backbone interact. energy: 0.805
local terms energy: -133.916281
where:
bonds (distance) C4'-P energy: -28.138
bonds (distance) P-C4' energy: -22.569
flat angles C4'-P-C4' energy: -35.649
flat angles P-C4'-P energy: -17.683
tors. eta vs tors. theta energy: -29.878
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: 10, replica: 2
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -386.413982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.413982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.658844 (E_RNA)
where:
Base-Base interactions energy: -271.818
where: short stacking energy: -105.285
Base-Backbone interact. energy: -0.430
local terms energy: -116.410631
where:
bonds (distance) C4'-P energy: -22.568
bonds (distance) P-C4' energy: -29.487
flat angles C4'-P-C4' energy: -25.507
flat angles P-C4'-P energy: -17.931
tors. eta vs tors. theta energy: -20.917
Dist. restrs. and SS energy: 2.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -572.709689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.709689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.312837 (E_RNA)
where:
Base-Base interactions energy: -400.814
where: short stacking energy: -158.476
Base-Backbone interact. energy: -2.089
local terms energy: -170.409937
where:
bonds (distance) C4'-P energy: -32.979
bonds (distance) P-C4' energy: -36.215
flat angles C4'-P-C4' energy: -37.313
flat angles P-C4'-P energy: -22.680
tors. eta vs tors. theta energy: -41.223
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -533.314378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.314378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.320273 (E_RNA)
where:
Base-Base interactions energy: -367.745
where: short stacking energy: -147.761
Base-Backbone interact. energy: -1.456
local terms energy: -164.119025
where:
bonds (distance) C4'-P energy: -28.012
bonds (distance) P-C4' energy: -31.341
flat angles C4'-P-C4' energy: -38.601
flat angles P-C4'-P energy: -24.566
tors. eta vs tors. theta energy: -41.598
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -510.696235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.696235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.178923 (E_RNA)
where:
Base-Base interactions energy: -358.076
where: short stacking energy: -142.341
Base-Backbone interact. energy: 0.035
local terms energy: -153.138173
where:
bonds (distance) C4'-P energy: -24.198
bonds (distance) P-C4' energy: -31.602
flat angles C4'-P-C4' energy: -36.220
flat angles P-C4'-P energy: -17.093
tors. eta vs tors. theta energy: -44.026
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -511.853163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.853163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.220377 (E_RNA)
where:
Base-Base interactions energy: -351.078
where: short stacking energy: -143.414
Base-Backbone interact. energy: 1.201
local terms energy: -162.343914
where:
bonds (distance) C4'-P energy: -36.500
bonds (distance) P-C4' energy: -24.542
flat angles C4'-P-C4' energy: -33.944
flat angles P-C4'-P energy: -24.045
tors. eta vs tors. theta energy: -43.314
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -468.289721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.289721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.448330 (E_RNA)
where:
Base-Base interactions energy: -319.903
where: short stacking energy: -120.352
Base-Backbone interact. energy: -0.741
local terms energy: -147.804456
where:
bonds (distance) C4'-P energy: -26.516
bonds (distance) P-C4' energy: -30.792
flat angles C4'-P-C4' energy: -36.177
flat angles P-C4'-P energy: -23.866
tors. eta vs tors. theta energy: -30.453
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: 10
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -473.777755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.777755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.991887 (E_RNA)
where:
Base-Base interactions energy: -327.311
where: short stacking energy: -123.666
Base-Backbone interact. energy: -0.418
local terms energy: -146.262610
where:
bonds (distance) C4'-P energy: -23.442
bonds (distance) P-C4' energy: -30.450
flat angles C4'-P-C4' energy: -36.380
flat angles P-C4'-P energy: -23.240
tors. eta vs tors. theta energy: -32.750
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -471.035529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.035529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.766231 (E_RNA)
where:
Base-Base interactions energy: -311.435
where: short stacking energy: -127.268
Base-Backbone interact. energy: -1.158
local terms energy: -159.173729
where:
bonds (distance) C4'-P energy: -29.240
bonds (distance) P-C4' energy: -30.720
flat angles C4'-P-C4' energy: -35.133
flat angles P-C4'-P energy: -22.528
tors. eta vs tors. theta energy: -41.552
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -412.616555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.616555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.892795 (E_RNA)
where:
Base-Base interactions energy: -285.708
where: short stacking energy: -113.757
Base-Backbone interact. energy: -0.112
local terms energy: -127.072633
where:
bonds (distance) C4'-P energy: -25.934
bonds (distance) P-C4' energy: -22.336
flat angles C4'-P-C4' energy: -34.029
flat angles P-C4'-P energy: -19.376
tors. eta vs tors. theta energy: -25.398
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -401.696907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.696907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.249111 (E_RNA)
where:
Base-Base interactions energy: -269.473
where: short stacking energy: -106.960
Base-Backbone interact. energy: -0.557
local terms energy: -132.219697
where:
bonds (distance) C4'-P energy: -34.694
bonds (distance) P-C4' energy: -24.913
flat angles C4'-P-C4' energy: -34.056
flat angles P-C4'-P energy: -14.551
tors. eta vs tors. theta energy: -24.005
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -386.812217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.812217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.429552 (E_RNA)
where:
Base-Base interactions energy: -269.189
where: short stacking energy: -102.880
Base-Backbone interact. energy: -0.568
local terms energy: -117.672791
where:
bonds (distance) C4'-P energy: -28.513
bonds (distance) P-C4' energy: -29.594
flat angles C4'-P-C4' energy: -23.020
flat angles P-C4'-P energy: -11.879
tors. eta vs tors. theta energy: -24.667
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: 9
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -557.303311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.303311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.470502 (E_RNA)
where:
Base-Base interactions energy: -392.271
where: short stacking energy: -165.295
Base-Backbone interact. energy: -0.489
local terms energy: -164.710927
where:
bonds (distance) C4'-P energy: -32.565
bonds (distance) P-C4' energy: -31.387
flat angles C4'-P-C4' energy: -39.638
flat angles P-C4'-P energy: -20.977
tors. eta vs tors. theta energy: -40.143
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: 2, replica: 4
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -522.771049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.771049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.937385 (E_RNA)
where:
Base-Base interactions energy: -350.769
where: short stacking energy: -143.580
Base-Backbone interact. energy: -2.467
local terms energy: -169.701333
where:
bonds (distance) C4'-P energy: -32.625
bonds (distance) P-C4' energy: -35.119
flat angles C4'-P-C4' energy: -36.491
flat angles P-C4'-P energy: -21.002
tors. eta vs tors. theta energy: -44.464
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: 6
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -513.240015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.240015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.951338 (E_RNA)
where:
Base-Base interactions energy: -348.626
where: short stacking energy: -141.513
Base-Backbone interact. energy: -0.884
local terms energy: -164.440895
where:
bonds (distance) C4'-P energy: -28.485
bonds (distance) P-C4' energy: -34.556
flat angles C4'-P-C4' energy: -33.764
flat angles P-C4'-P energy: -26.806
tors. eta vs tors. theta energy: -40.830
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -504.422999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.422999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.883283 (E_RNA)
where:
Base-Base interactions energy: -338.874
where: short stacking energy: -147.286
Base-Backbone interact. energy: -0.397
local terms energy: -165.612441
where:
bonds (distance) C4'-P energy: -30.890
bonds (distance) P-C4' energy: -37.024
flat angles C4'-P-C4' energy: -38.887
flat angles P-C4'-P energy: -15.782
tors. eta vs tors. theta energy: -43.030
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: 3
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -474.772789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.772789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.486789 (E_RNA)
where:
Base-Base interactions energy: -330.111
where: short stacking energy: -137.899
Base-Backbone interact. energy: -1.235
local terms energy: -145.140947
where:
bonds (distance) C4'-P energy: -29.404
bonds (distance) P-C4' energy: -26.324
flat angles C4'-P-C4' energy: -33.777
flat angles P-C4'-P energy: -17.275
tors. eta vs tors. theta energy: -38.361
Dist. restrs. and SS energy: 1.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -448.851326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.851326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.134014 (E_RNA)
where:
Base-Base interactions energy: -315.695
where: short stacking energy: -130.993
Base-Backbone interact. energy: -0.474
local terms energy: -132.965180
where:
bonds (distance) C4'-P energy: -23.282
bonds (distance) P-C4' energy: -28.931
flat angles C4'-P-C4' energy: -27.760
flat angles P-C4'-P energy: -19.930
tors. eta vs tors. theta energy: -33.062
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: 1
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -453.971997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.971997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.284280 (E_RNA)
where:
Base-Base interactions energy: -304.604
where: short stacking energy: -123.934
Base-Backbone interact. energy: -0.233
local terms energy: -150.447956
where:
bonds (distance) C4'-P energy: -28.456
bonds (distance) P-C4' energy: -32.801
flat angles C4'-P-C4' energy: -31.609
flat angles P-C4'-P energy: -20.112
tors. eta vs tors. theta energy: -37.471
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: 2
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -415.815705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.815705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.289055 (E_RNA)
where:
Base-Base interactions energy: -279.326
where: short stacking energy: -108.409
Base-Backbone interact. energy: 0.342
local terms energy: -137.305564
where:
bonds (distance) C4'-P energy: -35.002
bonds (distance) P-C4' energy: -34.776
flat angles C4'-P-C4' energy: -29.711
flat angles P-C4'-P energy: -14.228
tors. eta vs tors. theta energy: -23.589
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: 9, replica: 7
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -415.934712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.934712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.682447 (E_RNA)
where:
Base-Base interactions energy: -292.498
where: short stacking energy: -122.248
Base-Backbone interact. energy: -0.493
local terms energy: -123.691045
where:
bonds (distance) C4'-P energy: -25.984
bonds (distance) P-C4' energy: -15.005
flat angles C4'-P-C4' energy: -32.684
flat angles P-C4'-P energy: -23.980
tors. eta vs tors. theta energy: -26.038
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: 8
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -402.837440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.837440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.078098 (E_RNA)
where:
Base-Base interactions energy: -275.636
where: short stacking energy: -101.789
Base-Backbone interact. energy: 0.714
local terms energy: -129.155659
where:
bonds (distance) C4'-P energy: -27.830
bonds (distance) P-C4' energy: -26.887
flat angles C4'-P-C4' energy: -28.109
flat angles P-C4'-P energy: -18.341
tors. eta vs tors. theta energy: -27.988
Dist. restrs. and SS energy: 1.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -544.186418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.186418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.401700 (E_RNA)
where:
Base-Base interactions energy: -386.150
where: short stacking energy: -149.573
Base-Backbone interact. energy: -1.231
local terms energy: -157.020430
where:
bonds (distance) C4'-P energy: -31.299
bonds (distance) P-C4' energy: -37.508
flat angles C4'-P-C4' energy: -32.104
flat angles P-C4'-P energy: -18.575
tors. eta vs tors. theta energy: -37.534
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: 4
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -533.564293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.564293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.194248 (E_RNA)
where:
Base-Base interactions energy: -354.151
where: short stacking energy: -147.799
Base-Backbone interact. energy: -0.251
local terms energy: -179.792610
where:
bonds (distance) C4'-P energy: -31.973
bonds (distance) P-C4' energy: -37.620
flat angles C4'-P-C4' energy: -39.622
flat angles P-C4'-P energy: -22.669
tors. eta vs tors. theta energy: -47.908
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -523.400435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.400435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.612182 (E_RNA)
where:
Base-Base interactions energy: -362.835
where: short stacking energy: -147.180
Base-Backbone interact. energy: 0.476
local terms energy: -161.253816
where:
bonds (distance) C4'-P energy: -28.478
bonds (distance) P-C4' energy: -35.914
flat angles C4'-P-C4' energy: -33.348
flat angles P-C4'-P energy: -21.929
tors. eta vs tors. theta energy: -41.585
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: 34
Temperature: 1.050000
Total energy: -523.013427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.013427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.697543 (E_RNA)
where:
Base-Base interactions energy: -357.402
where: short stacking energy: -151.561
Base-Backbone interact. energy: -1.350
local terms energy: -164.945028
where:
bonds (distance) C4'-P energy: -30.027
bonds (distance) P-C4' energy: -34.565
flat angles C4'-P-C4' energy: -33.435
flat angles P-C4'-P energy: -21.585
tors. eta vs tors. theta energy: -45.333
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -487.857063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.857063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.046356 (E_RNA)
where:
Base-Base interactions energy: -336.572
where: short stacking energy: -135.015
Base-Backbone interact. energy: -1.576
local terms energy: -149.897873
where:
bonds (distance) C4'-P energy: -31.336
bonds (distance) P-C4' energy: -28.516
flat angles C4'-P-C4' energy: -27.943
flat angles P-C4'-P energy: -27.379
tors. eta vs tors. theta energy: -34.723
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -469.247126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.247126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.388324 (E_RNA)
where:
Base-Base interactions energy: -318.071
where: short stacking energy: -134.843
Base-Backbone interact. energy: 2.111
local terms energy: -153.427833
where:
bonds (distance) C4'-P energy: -28.400
bonds (distance) P-C4' energy: -33.274
flat angles C4'-P-C4' energy: -35.634
flat angles P-C4'-P energy: -17.265
tors. eta vs tors. theta energy: -38.855
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -400.572624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.572624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.431345 (E_RNA)
where:
Base-Base interactions energy: -264.433
where: short stacking energy: -100.424
Base-Backbone interact. energy: -0.809
local terms energy: -136.189751
where:
bonds (distance) C4'-P energy: -30.133
bonds (distance) P-C4' energy: -19.916
flat angles C4'-P-C4' energy: -31.021
flat angles P-C4'-P energy: -22.048
tors. eta vs tors. theta energy: -33.072
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -451.442574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.442574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.953266 (E_RNA)
where:
Base-Base interactions energy: -313.446
where: short stacking energy: -121.208
Base-Backbone interact. energy: -0.381
local terms energy: -138.126003
where:
bonds (distance) C4'-P energy: -24.498
bonds (distance) P-C4' energy: -29.351
flat angles C4'-P-C4' energy: -30.497
flat angles P-C4'-P energy: -23.174
tors. eta vs tors. theta energy: -30.606
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: 9, replica: 7
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -395.806485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.806485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.072211 (E_RNA)
where:
Base-Base interactions energy: -272.507
where: short stacking energy: -106.913
Base-Backbone interact. energy: -1.370
local terms energy: -122.195819
where:
bonds (distance) C4'-P energy: -18.045
bonds (distance) P-C4' energy: -26.687
flat angles C4'-P-C4' energy: -30.834
flat angles P-C4'-P energy: -15.850
tors. eta vs tors. theta energy: -30.780
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: 10, replica: 8
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -424.167012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.167012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.203213 (E_RNA)
where:
Base-Base interactions energy: -298.786
where: short stacking energy: -112.499
Base-Backbone interact. energy: -0.489
local terms energy: -125.927687
where:
bonds (distance) C4'-P energy: -27.623
bonds (distance) P-C4' energy: -24.738
flat angles C4'-P-C4' energy: -33.109
flat angles P-C4'-P energy: -11.087
tors. eta vs tors. theta energy: -29.370
Dist. restrs. and SS energy: 1.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -543.884681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.884681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.940784 (E_RNA)
where:
Base-Base interactions energy: -382.363
where: short stacking energy: -142.116
Base-Backbone interact. energy: -1.872
local terms energy: -159.705700
where:
bonds (distance) C4'-P energy: -31.950
bonds (distance) P-C4' energy: -31.719
flat angles C4'-P-C4' energy: -31.661
flat angles P-C4'-P energy: -22.488
tors. eta vs tors. theta energy: -41.887
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -526.788174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.788174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.924266 (E_RNA)
where:
Base-Base interactions energy: -366.375
where: short stacking energy: -154.819
Base-Backbone interact. energy: -0.231
local terms energy: -160.318721
where:
bonds (distance) C4'-P energy: -32.820
bonds (distance) P-C4' energy: -30.999
flat angles C4'-P-C4' energy: -32.361
flat angles P-C4'-P energy: -21.671
tors. eta vs tors. theta energy: -42.467
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -526.587594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.587594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.104732 (E_RNA)
where:
Base-Base interactions energy: -359.756
where: short stacking energy: -151.293
Base-Backbone interact. energy: -1.154
local terms energy: -166.194260
where:
bonds (distance) C4'-P energy: -31.408
bonds (distance) P-C4' energy: -31.882
flat angles C4'-P-C4' energy: -37.578
flat angles P-C4'-P energy: -22.525
tors. eta vs tors. theta energy: -42.802
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: 6
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -508.094864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.094864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.510347 (E_RNA)
where:
Base-Base interactions energy: -350.459
where: short stacking energy: -139.147
Base-Backbone interact. energy: -0.099
local terms energy: -157.952147
where:
bonds (distance) C4'-P energy: -35.301
bonds (distance) P-C4' energy: -33.662
flat angles C4'-P-C4' energy: -30.340
flat angles P-C4'-P energy: -19.060
tors. eta vs tors. theta energy: -39.590
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: 5, replica: 3
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -474.352485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.352485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.650234 (E_RNA)
where:
Base-Base interactions energy: -325.792
where: short stacking energy: -124.268
Base-Backbone interact. energy: -0.978
local terms energy: -147.879904
where:
bonds (distance) C4'-P energy: -28.675
bonds (distance) P-C4' energy: -33.953
flat angles C4'-P-C4' energy: -36.671
flat angles P-C4'-P energy: -17.612
tors. eta vs tors. theta energy: -30.968
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -435.658081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.658081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.907929 (E_RNA)
where:
Base-Base interactions energy: -308.010
where: short stacking energy: -118.273
Base-Backbone interact. energy: -1.388
local terms energy: -126.509930
where:
bonds (distance) C4'-P energy: -30.873
bonds (distance) P-C4' energy: -27.789
flat angles C4'-P-C4' energy: -25.003
flat angles P-C4'-P energy: -15.719
tors. eta vs tors. theta energy: -27.126
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: 7, replica: 2
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -422.564898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.564898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.619988 (E_RNA)
where:
Base-Base interactions energy: -299.806
where: short stacking energy: -113.603
Base-Backbone interact. energy: 5.503
local terms energy: -128.316645
where:
bonds (distance) C4'-P energy: -28.021
bonds (distance) P-C4' energy: -34.725
flat angles C4'-P-C4' energy: -29.697
flat angles P-C4'-P energy: -13.013
tors. eta vs tors. theta energy: -22.860
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -421.382714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.382714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.931870 (E_RNA)
where:
Base-Base interactions energy: -291.266
where: short stacking energy: -120.354
Base-Backbone interact. energy: -1.235
local terms energy: -129.430723
where:
bonds (distance) C4'-P energy: -22.019
bonds (distance) P-C4' energy: -27.486
flat angles C4'-P-C4' energy: -33.859
flat angles P-C4'-P energy: -16.519
tors. eta vs tors. theta energy: -29.548
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -431.863800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.863800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.221475 (E_RNA)
where:
Base-Base interactions energy: -295.251
where: short stacking energy: -118.143
Base-Backbone interact. energy: -0.423
local terms energy: -137.547646
where:
bonds (distance) C4'-P energy: -23.827
bonds (distance) P-C4' energy: -31.765
flat angles C4'-P-C4' energy: -30.263
flat angles P-C4'-P energy: -22.056
tors. eta vs tors. theta energy: -29.637
Dist. restrs. and SS energy: 1.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -399.712689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.712689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.751642 (E_RNA)
where:
Base-Base interactions energy: -277.266
where: short stacking energy: -106.308
Base-Backbone interact. energy: 1.825
local terms energy: -125.310237
where:
bonds (distance) C4'-P energy: -24.736
bonds (distance) P-C4' energy: -23.911
flat angles C4'-P-C4' energy: -28.967
flat angles P-C4'-P energy: -17.559
tors. eta vs tors. theta energy: -30.137
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: 5
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -548.243180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.243180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.462431 (E_RNA)
where:
Base-Base interactions energy: -377.155
where: short stacking energy: -155.828
Base-Backbone interact. energy: 0.953
local terms energy: -172.260448
where:
bonds (distance) C4'-P energy: -29.607
bonds (distance) P-C4' energy: -34.756
flat angles C4'-P-C4' energy: -38.827
flat angles P-C4'-P energy: -27.212
tors. eta vs tors. theta energy: -41.859
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -539.488050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.488050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.063173 (E_RNA)
where:
Base-Base interactions energy: -378.568
where: short stacking energy: -146.493
Base-Backbone interact. energy: 2.973
local terms energy: -164.467483
where:
bonds (distance) C4'-P energy: -29.268
bonds (distance) P-C4' energy: -34.053
flat angles C4'-P-C4' energy: -37.302
flat angles P-C4'-P energy: -25.975
tors. eta vs tors. theta energy: -37.870
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: 3, replica: 6
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -516.223478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.223478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.505602 (E_RNA)
where:
Base-Base interactions energy: -338.463
where: short stacking energy: -135.881
Base-Backbone interact. energy: -1.485
local terms energy: -176.557903
where:
bonds (distance) C4'-P energy: -32.733
bonds (distance) P-C4' energy: -38.438
flat angles C4'-P-C4' energy: -36.971
flat angles P-C4'-P energy: -26.892
tors. eta vs tors. theta energy: -41.524
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: 4
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -520.107713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.107713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.181689 (E_RNA)
where:
Base-Base interactions energy: -366.753
where: short stacking energy: -146.638
Base-Backbone interact. energy: -1.206
local terms energy: -153.223062
where:
bonds (distance) C4'-P energy: -31.126
bonds (distance) P-C4' energy: -31.238
flat angles C4'-P-C4' energy: -35.476
flat angles P-C4'-P energy: -18.245
tors. eta vs tors. theta energy: -37.138
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: 5, replica: 3
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -480.887584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.887584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.403819 (E_RNA)
where:
Base-Base interactions energy: -333.554
where: short stacking energy: -149.493
Base-Backbone interact. energy: -1.789
local terms energy: -146.061178
where:
bonds (distance) C4'-P energy: -27.776
bonds (distance) P-C4' energy: -29.044
flat angles C4'-P-C4' energy: -32.043
flat angles P-C4'-P energy: -17.764
tors. eta vs tors. theta energy: -39.435
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -453.038277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.038277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.177411 (E_RNA)
where:
Base-Base interactions energy: -312.135
where: short stacking energy: -120.925
Base-Backbone interact. energy: 0.776
local terms energy: -141.817755
where:
bonds (distance) C4'-P energy: -29.346
bonds (distance) P-C4' energy: -31.480
flat angles C4'-P-C4' energy: -24.060
flat angles P-C4'-P energy: -26.791
tors. eta vs tors. theta energy: -30.140
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: 7, replica: 2
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -445.343158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.343158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.766293 (E_RNA)
where:
Base-Base interactions energy: -302.131
where: short stacking energy: -122.438
Base-Backbone interact. energy: -1.334
local terms energy: -142.301669
where:
bonds (distance) C4'-P energy: -24.966
bonds (distance) P-C4' energy: -32.373
flat angles C4'-P-C4' energy: -29.983
flat angles P-C4'-P energy: -20.786
tors. eta vs tors. theta energy: -34.195
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -418.759944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.759944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.467366 (E_RNA)
where:
Base-Base interactions energy: -283.024
where: short stacking energy: -118.595
Base-Backbone interact. energy: -0.060
local terms energy: -136.383843
where:
bonds (distance) C4'-P energy: -28.848
bonds (distance) P-C4' energy: -32.197
flat angles C4'-P-C4' energy: -33.800
flat angles P-C4'-P energy: -13.272
tors. eta vs tors. theta energy: -28.267
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: 8
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -421.023304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.023304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.895896 (E_RNA)
where:
Base-Base interactions energy: -295.954
where: short stacking energy: -103.518
Base-Backbone interact. energy: 0.036
local terms energy: -125.978361
where:
bonds (distance) C4'-P energy: -28.616
bonds (distance) P-C4' energy: -22.299
flat angles C4'-P-C4' energy: -27.287
flat angles P-C4'-P energy: -24.588
tors. eta vs tors. theta energy: -23.189
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -435.694322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.694322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.031777 (E_RNA)
where:
Base-Base interactions energy: -295.675
where: short stacking energy: -116.636
Base-Backbone interact. energy: -1.431
local terms energy: -139.926015
where:
bonds (distance) C4'-P energy: -25.761
bonds (distance) P-C4' energy: -38.037
flat angles C4'-P-C4' energy: -24.450
flat angles P-C4'-P energy: -16.027
tors. eta vs tors. theta energy: -35.652
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: 1, replica: 5
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -543.733689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.733689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.989069 (E_RNA)
where:
Base-Base interactions energy: -363.752
where: short stacking energy: -152.139
Base-Backbone interact. energy: -1.206
local terms energy: -179.031360
where:
bonds (distance) C4'-P energy: -35.017
bonds (distance) P-C4' energy: -33.079
flat angles C4'-P-C4' energy: -40.172
flat angles P-C4'-P energy: -25.427
tors. eta vs tors. theta energy: -45.336
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: 6
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -538.012275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.012275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.711299 (E_RNA)
where:
Base-Base interactions energy: -358.471
where: short stacking energy: -151.199
Base-Backbone interact. energy: -0.091
local terms energy: -180.149948
where:
bonds (distance) C4'-P energy: -37.634
bonds (distance) P-C4' energy: -31.798
flat angles C4'-P-C4' energy: -36.404
flat angles P-C4'-P energy: -25.931
tors. eta vs tors. theta energy: -48.383
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -522.627862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.627862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.116419 (E_RNA)
where:
Base-Base interactions energy: -364.641
where: short stacking energy: -135.544
Base-Backbone interact. energy: 1.214
local terms energy: -159.688799
where:
bonds (distance) C4'-P energy: -36.749
bonds (distance) P-C4' energy: -31.914
flat angles C4'-P-C4' energy: -36.380
flat angles P-C4'-P energy: -20.305
tors. eta vs tors. theta energy: -34.341
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: 3
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -499.139740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.139740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.499754 (E_RNA)
where:
Base-Base interactions energy: -341.000
where: short stacking energy: -139.621
Base-Backbone interact. energy: -0.464
local terms energy: -158.035440
where:
bonds (distance) C4'-P energy: -29.798
bonds (distance) P-C4' energy: -36.281
flat angles C4'-P-C4' energy: -32.168
flat angles P-C4'-P energy: -20.063
tors. eta vs tors. theta energy: -39.726
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: 4
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -487.416277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.416277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.815671 (E_RNA)
where:
Base-Base interactions energy: -323.883
where: short stacking energy: -134.250
Base-Backbone interact. energy: -0.552
local terms energy: -164.381165
where:
bonds (distance) C4'-P energy: -33.019
bonds (distance) P-C4' energy: -25.456
flat angles C4'-P-C4' energy: -36.307
flat angles P-C4'-P energy: -29.182
tors. eta vs tors. theta energy: -40.417
Dist. restrs. and SS energy: 1.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -426.750425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.750425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.125469 (E_RNA)
where:
Base-Base interactions energy: -290.183
where: short stacking energy: -114.524
Base-Backbone interact. energy: -0.458
local terms energy: -136.483740
where:
bonds (distance) C4'-P energy: -26.090
bonds (distance) P-C4' energy: -26.419
flat angles C4'-P-C4' energy: -35.032
flat angles P-C4'-P energy: -22.868
tors. eta vs tors. theta energy: -26.074
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -449.639054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.639054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.816707 (E_RNA)
where:
Base-Base interactions energy: -307.685
where: short stacking energy: -131.324
Base-Backbone interact. energy: -0.276
local terms energy: -141.855778
where:
bonds (distance) C4'-P energy: -19.864
bonds (distance) P-C4' energy: -29.724
flat angles C4'-P-C4' energy: -33.369
flat angles P-C4'-P energy: -20.715
tors. eta vs tors. theta energy: -38.184
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -416.383208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.383208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.921585 (E_RNA)
where:
Base-Base interactions energy: -281.112
where: short stacking energy: -119.002
Base-Backbone interact. energy: 0.477
local terms energy: -136.286324
where:
bonds (distance) C4'-P energy: -23.110
bonds (distance) P-C4' energy: -27.687
flat angles C4'-P-C4' energy: -30.418
flat angles P-C4'-P energy: -24.620
tors. eta vs tors. theta energy: -30.450
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: 8
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -421.041846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.041846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.963461 (E_RNA)
where:
Base-Base interactions energy: -299.205
where: short stacking energy: -117.358
Base-Backbone interact. energy: -0.651
local terms energy: -122.107215
where:
bonds (distance) C4'-P energy: -22.845
bonds (distance) P-C4' energy: -25.316
flat angles C4'-P-C4' energy: -33.804
flat angles P-C4'-P energy: -16.680
tors. eta vs tors. theta energy: -23.462
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -400.787208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.787208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.100628 (E_RNA)
where:
Base-Base interactions energy: -272.032
where: short stacking energy: -107.273
Base-Backbone interact. energy: 0.651
local terms energy: -129.719093
where:
bonds (distance) C4'-P energy: -14.610
bonds (distance) P-C4' energy: -32.808
flat angles C4'-P-C4' energy: -34.474
flat angles P-C4'-P energy: -18.596
tors. eta vs tors. theta energy: -29.232
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: 1, replica: 6
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -555.605235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.605235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.677953 (E_RNA)
where:
Base-Base interactions energy: -373.923
where: short stacking energy: -158.254
Base-Backbone interact. energy: -0.363
local terms energy: -181.391602
where:
bonds (distance) C4'-P energy: -36.715
bonds (distance) P-C4' energy: -35.336
flat angles C4'-P-C4' energy: -32.121
flat angles P-C4'-P energy: -29.518
tors. eta vs tors. theta energy: -47.702
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -526.854464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.854464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.456408 (E_RNA)
where:
Base-Base interactions energy: -351.638
where: short stacking energy: -144.306
Base-Backbone interact. energy: -1.410
local terms energy: -174.407492
where:
bonds (distance) C4'-P energy: -38.428
bonds (distance) P-C4' energy: -34.658
flat angles C4'-P-C4' energy: -31.879
flat angles P-C4'-P energy: -27.407
tors. eta vs tors. theta energy: -42.035
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -525.954566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.954566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.389429 (E_RNA)
where:
Base-Base interactions energy: -378.995
where: short stacking energy: -154.817
Base-Backbone interact. energy: -0.402
local terms energy: -146.992669
where:
bonds (distance) C4'-P energy: -29.041
bonds (distance) P-C4' energy: -29.776
flat angles C4'-P-C4' energy: -33.758
flat angles P-C4'-P energy: -17.853
tors. eta vs tors. theta energy: -36.565
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: 3
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -493.892161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.892161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.241889 (E_RNA)
where:
Base-Base interactions energy: -327.315
where: short stacking energy: -135.412
Base-Backbone interact. energy: -0.274
local terms energy: -167.653176
where:
bonds (distance) C4'-P energy: -29.412
bonds (distance) P-C4' energy: -35.543
flat angles C4'-P-C4' energy: -39.189
flat angles P-C4'-P energy: -21.789
tors. eta vs tors. theta energy: -41.719
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: 5, replica: 4
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -490.028694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.028694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.878821 (E_RNA)
where:
Base-Base interactions energy: -333.673
where: short stacking energy: -129.024
Base-Backbone interact. energy: -0.936
local terms energy: -156.269804
where:
bonds (distance) C4'-P energy: -33.266
bonds (distance) P-C4' energy: -32.435
flat angles C4'-P-C4' energy: -34.512
flat angles P-C4'-P energy: -20.360
tors. eta vs tors. theta energy: -35.697
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: 2
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -421.787663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.787663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.731507 (E_RNA)
where:
Base-Base interactions energy: -292.237
where: short stacking energy: -121.630
Base-Backbone interact. energy: 0.116
local terms energy: -130.610486
where:
bonds (distance) C4'-P energy: -29.612
bonds (distance) P-C4' energy: -24.038
flat angles C4'-P-C4' energy: -35.252
flat angles P-C4'-P energy: -19.555
tors. eta vs tors. theta energy: -22.154
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: 7
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -451.533500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.533500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.529786 (E_RNA)
where:
Base-Base interactions energy: -321.607
where: short stacking energy: -110.710
Base-Backbone interact. energy: 1.526
local terms energy: -132.448787
where:
bonds (distance) C4'-P energy: -24.865
bonds (distance) P-C4' energy: -27.936
flat angles C4'-P-C4' energy: -23.375
flat angles P-C4'-P energy: -23.978
tors. eta vs tors. theta energy: -32.295
Dist. restrs. and SS energy: 0.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -428.593480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.593480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.883817 (E_RNA)
where:
Base-Base interactions energy: -305.329
where: short stacking energy: -122.174
Base-Backbone interact. energy: 0.756
local terms energy: -124.310379
where:
bonds (distance) C4'-P energy: -19.681
bonds (distance) P-C4' energy: -25.881
flat angles C4'-P-C4' energy: -28.083
flat angles P-C4'-P energy: -16.600
tors. eta vs tors. theta energy: -34.065
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -415.616718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.616718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.522374 (E_RNA)
where:
Base-Base interactions energy: -281.730
where: short stacking energy: -107.824
Base-Backbone interact. energy: -1.865
local terms energy: -132.927051
where:
bonds (distance) C4'-P energy: -23.091
bonds (distance) P-C4' energy: -30.347
flat angles C4'-P-C4' energy: -30.551
flat angles P-C4'-P energy: -19.155
tors. eta vs tors. theta energy: -29.782
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -372.077195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.077195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.745697 (E_RNA)
where:
Base-Base interactions energy: -259.192
where: short stacking energy: -100.917
Base-Backbone interact. energy: -0.474
local terms energy: -113.080167
where:
bonds (distance) C4'-P energy: -28.399
bonds (distance) P-C4' energy: -22.755
flat angles C4'-P-C4' energy: -28.919
flat angles P-C4'-P energy: -12.746
tors. eta vs tors. theta energy: -20.261
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: 1, replica: 6
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -549.206229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.206229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.243766 (E_RNA)
where:
Base-Base interactions energy: -381.220
where: short stacking energy: -154.499
Base-Backbone interact. energy: 5.358
local terms energy: -173.382074
where:
bonds (distance) C4'-P energy: -34.889
bonds (distance) P-C4' energy: -24.675
flat angles C4'-P-C4' energy: -39.772
flat angles P-C4'-P energy: -25.390
tors. eta vs tors. theta energy: -48.656
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -545.192487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.192487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.633134 (E_RNA)
where:
Base-Base interactions energy: -381.734
where: short stacking energy: -144.408
Base-Backbone interact. energy: -0.298
local terms energy: -163.600742
where:
bonds (distance) C4'-P energy: -34.579
bonds (distance) P-C4' energy: -37.845
flat angles C4'-P-C4' energy: -30.062
flat angles P-C4'-P energy: -23.074
tors. eta vs tors. theta energy: -38.041
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: 5
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -522.279107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.279107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.504662 (E_RNA)
where:
Base-Base interactions energy: -359.874
where: short stacking energy: -149.645
Base-Backbone interact. energy: -0.642
local terms energy: -161.988683
where:
bonds (distance) C4'-P energy: -31.541
bonds (distance) P-C4' energy: -29.378
flat angles C4'-P-C4' energy: -36.457
flat angles P-C4'-P energy: -23.079
tors. eta vs tors. theta energy: -41.534
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: 4, replica: 4
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -483.031699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.031699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.183268 (E_RNA)
where:
Base-Base interactions energy: -321.210
where: short stacking energy: -138.625
Base-Backbone interact. energy: -0.748
local terms energy: -162.224708
where:
bonds (distance) C4'-P energy: -33.348
bonds (distance) P-C4' energy: -30.740
flat angles C4'-P-C4' energy: -32.299
flat angles P-C4'-P energy: -25.663
tors. eta vs tors. theta energy: -40.175
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: 3
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -488.922737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.922737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.030985 (E_RNA)
where:
Base-Base interactions energy: -328.716
where: short stacking energy: -135.607
Base-Backbone interact. energy: -0.119
local terms energy: -160.196523
where:
bonds (distance) C4'-P energy: -38.025
bonds (distance) P-C4' energy: -30.769
flat angles C4'-P-C4' energy: -32.312
flat angles P-C4'-P energy: -23.980
tors. eta vs tors. theta energy: -35.111
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -465.359912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.359912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.494087 (E_RNA)
where:
Base-Base interactions energy: -313.513
where: short stacking energy: -126.908
Base-Backbone interact. energy: 0.732
local terms energy: -152.713186
where:
bonds (distance) C4'-P energy: -28.164
bonds (distance) P-C4' energy: -30.598
flat angles C4'-P-C4' energy: -34.127
flat angles P-C4'-P energy: -24.017
tors. eta vs tors. theta energy: -35.807
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: 2
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -422.555115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.555115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.026705 (E_RNA)
where:
Base-Base interactions energy: -295.551
where: short stacking energy: -119.904
Base-Backbone interact. energy: -1.024
local terms energy: -130.451440
where:
bonds (distance) C4'-P energy: -22.010
bonds (distance) P-C4' energy: -28.355
flat angles C4'-P-C4' energy: -24.177
flat angles P-C4'-P energy: -27.411
tors. eta vs tors. theta energy: -28.498
Dist. restrs. and SS energy: 4.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -429.656465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.656465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.070136 (E_RNA)
where:
Base-Base interactions energy: -308.230
where: short stacking energy: -128.079
Base-Backbone interact. energy: 0.244
local terms energy: -123.084604
where:
bonds (distance) C4'-P energy: -28.474
bonds (distance) P-C4' energy: -29.395
flat angles C4'-P-C4' energy: -27.826
flat angles P-C4'-P energy: -14.171
tors. eta vs tors. theta energy: -23.218
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: 10
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -432.969025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.969025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.729570 (E_RNA)
where:
Base-Base interactions energy: -298.347
where: short stacking energy: -115.321
Base-Backbone interact. energy: -2.291
local terms energy: -133.091006
where:
bonds (distance) C4'-P energy: -26.308
bonds (distance) P-C4' energy: -29.173
flat angles C4'-P-C4' energy: -35.732
flat angles P-C4'-P energy: -22.094
tors. eta vs tors. theta energy: -19.784
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -377.518128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.518128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.619278 (E_RNA)
where:
Base-Base interactions energy: -278.840
where: short stacking energy: -100.012
Base-Backbone interact. energy: 1.642
local terms energy: -101.421033
where:
bonds (distance) C4'-P energy: -23.559
bonds (distance) P-C4' energy: -28.599
flat angles C4'-P-C4' energy: -26.446
flat angles P-C4'-P energy: -6.600
tors. eta vs tors. theta energy: -16.217
Dist. restrs. and SS energy: 1.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -558.620523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.620523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.139403 (E_RNA)
where:
Base-Base interactions energy: -399.464
where: short stacking energy: -157.275
Base-Backbone interact. energy: 0.425
local terms energy: -160.101122
where:
bonds (distance) C4'-P energy: -29.232
bonds (distance) P-C4' energy: -35.506
flat angles C4'-P-C4' energy: -35.667
flat angles P-C4'-P energy: -19.609
tors. eta vs tors. theta energy: -40.088
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -527.132885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.132885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.543717 (E_RNA)
where:
Base-Base interactions energy: -357.278
where: short stacking energy: -155.722
Base-Backbone interact. energy: -1.404
local terms energy: -168.861694
where:
bonds (distance) C4'-P energy: -29.855
bonds (distance) P-C4' energy: -32.366
flat angles C4'-P-C4' energy: -37.869
flat angles P-C4'-P energy: -26.618
tors. eta vs tors. theta energy: -42.155
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: 40
Temperature: 1.000000
Total energy: -526.431875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.431875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.866006 (E_RNA)
where:
Base-Base interactions energy: -380.087
where: short stacking energy: -150.787
Base-Backbone interact. energy: -1.429
local terms energy: -145.349984
where:
bonds (distance) C4'-P energy: -20.975
bonds (distance) P-C4' energy: -36.315
flat angles C4'-P-C4' energy: -28.824
flat angles P-C4'-P energy: -18.652
tors. eta vs tors. theta energy: -40.585
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: 4
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -481.150090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.150090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.771988 (E_RNA)
where:
Base-Base interactions energy: -328.415
where: short stacking energy: -135.445
Base-Backbone interact. energy: -2.301
local terms energy: -151.055976
where:
bonds (distance) C4'-P energy: -28.439
bonds (distance) P-C4' energy: -30.110
flat angles C4'-P-C4' energy: -29.449
flat angles P-C4'-P energy: -16.737
tors. eta vs tors. theta energy: -46.322
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: 5, replica: 3
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -490.775911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.775911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.202510 (E_RNA)
where:
Base-Base interactions energy: -335.683
where: short stacking energy: -147.035
Base-Backbone interact. energy: -1.043
local terms energy: -154.476158
where:
bonds (distance) C4'-P energy: -28.510
bonds (distance) P-C4' energy: -24.732
flat angles C4'-P-C4' energy: -36.200
flat angles P-C4'-P energy: -26.942
tors. eta vs tors. theta energy: -38.091
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -450.866459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.866459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.023006 (E_RNA)
where:
Base-Base interactions energy: -312.523
where: short stacking energy: -118.203
Base-Backbone interact. energy: -0.288
local terms energy: -138.211164
where:
bonds (distance) C4'-P energy: -30.931
bonds (distance) P-C4' energy: -28.372
flat angles C4'-P-C4' energy: -32.949
flat angles P-C4'-P energy: -21.951
tors. eta vs tors. theta energy: -24.008
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: 7, replica: 2
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -401.565748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.565748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.767494 (E_RNA)
where:
Base-Base interactions energy: -271.304
where: short stacking energy: -100.174
Base-Backbone interact. energy: 0.352
local terms energy: -130.815128
where:
bonds (distance) C4'-P energy: -19.941
bonds (distance) P-C4' energy: -35.613
flat angles C4'-P-C4' energy: -28.175
flat angles P-C4'-P energy: -18.208
tors. eta vs tors. theta energy: -28.878
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: 8, replica: 8
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -435.653127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.653127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.022873 (E_RNA)
where:
Base-Base interactions energy: -301.656
where: short stacking energy: -117.494
Base-Backbone interact. energy: -0.459
local terms energy: -133.907939
where:
bonds (distance) C4'-P energy: -23.793
bonds (distance) P-C4' energy: -31.086
flat angles C4'-P-C4' energy: -31.816
flat angles P-C4'-P energy: -18.441
tors. eta vs tors. theta energy: -28.772
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: 10
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -407.863260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.863260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.332752 (E_RNA)
where:
Base-Base interactions energy: -280.712
where: short stacking energy: -106.834
Base-Backbone interact. energy: 1.466
local terms energy: -130.086799
where:
bonds (distance) C4'-P energy: -29.058
bonds (distance) P-C4' energy: -27.244
flat angles C4'-P-C4' energy: -26.036
flat angles P-C4'-P energy: -18.205
tors. eta vs tors. theta energy: -29.544
Dist. restrs. and SS energy: 1.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -393.523689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.523689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.261130 (E_RNA)
where:
Base-Base interactions energy: -267.560
where: short stacking energy: -111.334
Base-Backbone interact. energy: -0.370
local terms energy: -126.330714
where:
bonds (distance) C4'-P energy: -23.872
bonds (distance) P-C4' energy: -26.580
flat angles C4'-P-C4' energy: -26.411
flat angles P-C4'-P energy: -18.454
tors. eta vs tors. theta energy: -31.014
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -566.582954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.582954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.723699 (E_RNA)
where:
Base-Base interactions energy: -397.412
where: short stacking energy: -160.638
Base-Backbone interact. energy: -2.024
local terms energy: -167.286916
where:
bonds (distance) C4'-P energy: -31.299
bonds (distance) P-C4' energy: -36.917
flat angles C4'-P-C4' energy: -36.795
flat angles P-C4'-P energy: -23.056
tors. eta vs tors. theta energy: -39.221
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -532.791105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.791105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.128880 (E_RNA)
where:
Base-Base interactions energy: -359.334
where: short stacking energy: -142.340
Base-Backbone interact. energy: -0.168
local terms energy: -173.627437
where:
bonds (distance) C4'-P energy: -38.176
bonds (distance) P-C4' energy: -31.742
flat angles C4'-P-C4' energy: -37.962
flat angles P-C4'-P energy: -25.269
tors. eta vs tors. theta energy: -40.477
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -503.731594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.731594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.736945 (E_RNA)
where:
Base-Base interactions energy: -346.787
where: short stacking energy: -141.592
Base-Backbone interact. energy: -0.730
local terms energy: -156.219894
where:
bonds (distance) C4'-P energy: -26.531
bonds (distance) P-C4' energy: -34.639
flat angles C4'-P-C4' energy: -29.007
flat angles P-C4'-P energy: -25.032
tors. eta vs tors. theta energy: -41.010
Dist. restrs. and SS energy: 0.005 (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: 3
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -513.408014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.408014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.681290 (E_RNA)
where:
Base-Base interactions energy: -355.400
where: short stacking energy: -143.543
Base-Backbone interact. energy: -0.267
local terms energy: -158.014921
where:
bonds (distance) C4'-P energy: -33.300
bonds (distance) P-C4' energy: -32.290
flat angles C4'-P-C4' energy: -30.453
flat angles P-C4'-P energy: -26.083
tors. eta vs tors. theta energy: -35.889
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -495.644540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.644540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.999577 (E_RNA)
where:
Base-Base interactions energy: -330.421
where: short stacking energy: -130.423
Base-Backbone interact. energy: -0.676
local terms energy: -164.902701
where:
bonds (distance) C4'-P energy: -30.899
bonds (distance) P-C4' energy: -32.903
flat angles C4'-P-C4' energy: -35.381
flat angles P-C4'-P energy: -23.744
tors. eta vs tors. theta energy: -41.975
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: 6, replica: 7
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -446.957393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.957393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.249293 (E_RNA)
where:
Base-Base interactions energy: -311.703
where: short stacking energy: -118.450
Base-Backbone interact. energy: -1.573
local terms energy: -133.973314
where:
bonds (distance) C4'-P energy: -22.097
bonds (distance) P-C4' energy: -27.716
flat angles C4'-P-C4' energy: -34.483
flat angles P-C4'-P energy: -18.692
tors. eta vs tors. theta energy: -30.985
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: 41
Temperature: 1.200000
Total energy: -420.408607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.408607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.931944 (E_RNA)
where:
Base-Base interactions energy: -277.119
where: short stacking energy: -108.376
Base-Backbone interact. energy: 1.342
local terms energy: -145.154978
where:
bonds (distance) C4'-P energy: -30.979
bonds (distance) P-C4' energy: -36.143
flat angles C4'-P-C4' energy: -33.776
flat angles P-C4'-P energy: -24.543
tors. eta vs tors. theta energy: -19.714
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: 8
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -406.230940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.230940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.114083 (E_RNA)
where:
Base-Base interactions energy: -281.676
where: short stacking energy: -99.369
Base-Backbone interact. energy: -0.479
local terms energy: -124.959628
where:
bonds (distance) C4'-P energy: -28.391
bonds (distance) P-C4' energy: -35.294
flat angles C4'-P-C4' energy: -25.766
flat angles P-C4'-P energy: -14.846
tors. eta vs tors. theta energy: -20.662
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -412.410490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.410490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.681771 (E_RNA)
where:
Base-Base interactions energy: -280.702
where: short stacking energy: -109.944
Base-Backbone interact. energy: 0.508
local terms energy: -132.488147
where:
bonds (distance) C4'-P energy: -22.982
bonds (distance) P-C4' energy: -33.393
flat angles C4'-P-C4' energy: -29.145
flat angles P-C4'-P energy: -17.886
tors. eta vs tors. theta energy: -29.082
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -400.265100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.265100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.737071 (E_RNA)
where:
Base-Base interactions energy: -294.825
where: short stacking energy: -109.594
Base-Backbone interact. energy: 3.792
local terms energy: -109.704088
where:
bonds (distance) C4'-P energy: -24.174
bonds (distance) P-C4' energy: -21.352
flat angles C4'-P-C4' energy: -23.190
flat angles P-C4'-P energy: -12.658
tors. eta vs tors. theta energy: -28.330
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: 42
Temperature: 0.900000
Total energy: -560.591814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.591814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.600118 (E_RNA)
where:
Base-Base interactions energy: -411.441
where: short stacking energy: -152.707
Base-Backbone interact. energy: -0.071
local terms energy: -149.087511
where:
bonds (distance) C4'-P energy: -27.209
bonds (distance) P-C4' energy: -32.751
flat angles C4'-P-C4' energy: -32.773
flat angles P-C4'-P energy: -22.866
tors. eta vs tors. theta energy: -33.488
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -524.039136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.039136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.217976 (E_RNA)
where:
Base-Base interactions energy: -357.022
where: short stacking energy: -141.896
Base-Backbone interact. energy: -0.993
local terms energy: -166.203319
where:
bonds (distance) C4'-P energy: -34.335
bonds (distance) P-C4' energy: -33.594
flat angles C4'-P-C4' energy: -27.177
flat angles P-C4'-P energy: -21.965
tors. eta vs tors. theta energy: -49.133
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: 3, replica: 5
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -524.560319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.560319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.636659 (E_RNA)
where:
Base-Base interactions energy: -354.176
where: short stacking energy: -146.995
Base-Backbone interact. energy: -1.689
local terms energy: -168.771874
where:
bonds (distance) C4'-P energy: -33.875
bonds (distance) P-C4' energy: -34.582
flat angles C4'-P-C4' energy: -34.665
flat angles P-C4'-P energy: -21.202
tors. eta vs tors. theta energy: -44.448
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -499.388342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.388342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.177619 (E_RNA)
where:
Base-Base interactions energy: -347.494
where: short stacking energy: -136.512
Base-Backbone interact. energy: -0.585
local terms energy: -152.099259
where:
bonds (distance) C4'-P energy: -29.112
bonds (distance) P-C4' energy: -34.469
flat angles C4'-P-C4' energy: -32.787
flat angles P-C4'-P energy: -20.713
tors. eta vs tors. theta energy: -35.018
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: 5, replica: 7
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -459.287619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.287619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.079541 (E_RNA)
where:
Base-Base interactions energy: -301.771
where: short stacking energy: -121.311
Base-Backbone interact. energy: -0.115
local terms energy: -159.193440
where:
bonds (distance) C4'-P energy: -31.953
bonds (distance) P-C4' energy: -32.850
flat angles C4'-P-C4' energy: -29.925
flat angles P-C4'-P energy: -26.246
tors. eta vs tors. theta energy: -38.219
Dist. restrs. and SS energy: 1.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -504.442116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.442116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.359010 (E_RNA)
where:
Base-Base interactions energy: -350.559
where: short stacking energy: -133.133
Base-Backbone interact. energy: -0.578
local terms energy: -154.222785
where:
bonds (distance) C4'-P energy: -23.224
bonds (distance) P-C4' energy: -30.839
flat angles C4'-P-C4' energy: -36.177
flat angles P-C4'-P energy: -21.397
tors. eta vs tors. theta energy: -42.585
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -435.608125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.608125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.742245 (E_RNA)
where:
Base-Base interactions energy: -293.641
where: short stacking energy: -107.142
Base-Backbone interact. energy: -1.115
local terms energy: -140.985334
where:
bonds (distance) C4'-P energy: -35.104
bonds (distance) P-C4' energy: -23.696
flat angles C4'-P-C4' energy: -32.816
flat angles P-C4'-P energy: -21.892
tors. eta vs tors. theta energy: -27.478
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: 8, replica: 2
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -417.408951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.408951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.485721 (E_RNA)
where:
Base-Base interactions energy: -284.350
where: short stacking energy: -104.123
Base-Backbone interact. energy: -0.123
local terms energy: -133.012469
where:
bonds (distance) C4'-P energy: -19.558
bonds (distance) P-C4' energy: -23.966
flat angles C4'-P-C4' energy: -38.088
flat angles P-C4'-P energy: -23.060
tors. eta vs tors. theta energy: -28.341
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -408.401963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.401963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.856700 (E_RNA)
where:
Base-Base interactions energy: -283.392
where: short stacking energy: -102.718
Base-Backbone interact. energy: -1.641
local terms energy: -123.823308
where:
bonds (distance) C4'-P energy: -24.449
bonds (distance) P-C4' energy: -30.645
flat angles C4'-P-C4' energy: -26.381
flat angles P-C4'-P energy: -14.637
tors. eta vs tors. theta energy: -27.711
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: 42
Temperature: 1.350000
Total energy: -401.448557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.448557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.577345 (E_RNA)
where:
Base-Base interactions energy: -274.985
where: short stacking energy: -101.979
Base-Backbone interact. energy: 0.990
local terms energy: -127.581989
where:
bonds (distance) C4'-P energy: -22.142
bonds (distance) P-C4' energy: -31.094
flat angles C4'-P-C4' energy: -30.355
flat angles P-C4'-P energy: -16.333
tors. eta vs tors. theta energy: -27.658
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: 1, replica: 9
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -550.370782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.370782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.551682 (E_RNA)
where:
Base-Base interactions energy: -384.659
where: short stacking energy: -149.642
Base-Backbone interact. energy: -0.853
local terms energy: -165.039676
where:
bonds (distance) C4'-P energy: -37.001
bonds (distance) P-C4' energy: -36.427
flat angles C4'-P-C4' energy: -30.683
flat angles P-C4'-P energy: -22.185
tors. eta vs tors. theta energy: -38.745
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: 2, replica: 6
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -532.439889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.439889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.672656 (E_RNA)
where:
Base-Base interactions energy: -360.440
where: short stacking energy: -151.063
Base-Backbone interact. energy: -0.701
local terms energy: -171.531155
where:
bonds (distance) C4'-P energy: -31.473
bonds (distance) P-C4' energy: -34.419
flat angles C4'-P-C4' energy: -34.936
flat angles P-C4'-P energy: -26.912
tors. eta vs tors. theta energy: -43.790
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: 3, replica: 5
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -497.007380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.007380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.320793 (E_RNA)
where:
Base-Base interactions energy: -344.871
where: short stacking energy: -132.458
Base-Backbone interact. energy: -0.451
local terms energy: -151.998255
where:
bonds (distance) C4'-P energy: -31.761
bonds (distance) P-C4' energy: -35.533
flat angles C4'-P-C4' energy: -28.313
flat angles P-C4'-P energy: -19.006
tors. eta vs tors. theta energy: -37.385
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: 7
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -480.874291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.874291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.408802 (E_RNA)
where:
Base-Base interactions energy: -328.045
where: short stacking energy: -134.569
Base-Backbone interact. energy: 1.907
local terms energy: -155.270615
where:
bonds (distance) C4'-P energy: -30.481
bonds (distance) P-C4' energy: -27.509
flat angles C4'-P-C4' energy: -38.537
flat angles P-C4'-P energy: -22.350
tors. eta vs tors. theta energy: -36.393
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: 5, replica: 3
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -465.646639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.646639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.408878 (E_RNA)
where:
Base-Base interactions energy: -315.929
where: short stacking energy: -130.342
Base-Backbone interact. energy: 0.198
local terms energy: -150.677227
where:
bonds (distance) C4'-P energy: -31.483
bonds (distance) P-C4' energy: -25.990
flat angles C4'-P-C4' energy: -37.497
flat angles P-C4'-P energy: -18.826
tors. eta vs tors. theta energy: -36.881
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: 4
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -476.971968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.971968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.623813 (E_RNA)
where:
Base-Base interactions energy: -323.742
where: short stacking energy: -138.587
Base-Backbone interact. energy: -0.376
local terms energy: -153.506598
where:
bonds (distance) C4'-P energy: -35.344
bonds (distance) P-C4' energy: -30.859
flat angles C4'-P-C4' energy: -31.830
flat angles P-C4'-P energy: -13.264
tors. eta vs tors. theta energy: -42.209
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -454.295712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.295712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.070708 (E_RNA)
where:
Base-Base interactions energy: -324.086
where: short stacking energy: -126.528
Base-Backbone interact. energy: 1.039
local terms energy: -132.023556
where:
bonds (distance) C4'-P energy: -19.879
bonds (distance) P-C4' energy: -30.396
flat angles C4'-P-C4' energy: -30.564
flat angles P-C4'-P energy: -12.379
tors. eta vs tors. theta energy: -38.805
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: 8, replica: 1
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -433.624118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.624118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.834191 (E_RNA)
where:
Base-Base interactions energy: -293.966
where: short stacking energy: -110.275
Base-Backbone interact. energy: -0.349
local terms energy: -140.519514
where:
bonds (distance) C4'-P energy: -23.587
bonds (distance) P-C4' energy: -29.444
flat angles C4'-P-C4' energy: -35.006
flat angles P-C4'-P energy: -22.344
tors. eta vs tors. theta energy: -30.137
Dist. restrs. and SS energy: 1.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -387.937520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.937520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.772593 (E_RNA)
where:
Base-Base interactions energy: -249.840
where: short stacking energy: -92.827
Base-Backbone interact. energy: -0.928
local terms energy: -138.004250
where:
bonds (distance) C4'-P energy: -35.432
bonds (distance) P-C4' energy: -28.556
flat angles C4'-P-C4' energy: -25.586
flat angles P-C4'-P energy: -22.861
tors. eta vs tors. theta energy: -25.569
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: 43
Temperature: 1.350000
Total energy: -417.868910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.868910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.334100 (E_RNA)
where:
Base-Base interactions energy: -289.863
where: short stacking energy: -106.385
Base-Backbone interact. energy: -1.363
local terms energy: -127.107829
where:
bonds (distance) C4'-P energy: -22.001
bonds (distance) P-C4' energy: -30.192
flat angles C4'-P-C4' energy: -29.885
flat angles P-C4'-P energy: -15.097
tors. eta vs tors. theta energy: -29.933
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: 44
Temperature: 0.900000
Total energy: -556.222915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.222915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.619822 (E_RNA)
where:
Base-Base interactions energy: -389.694
where: short stacking energy: -155.025
Base-Backbone interact. energy: -0.275
local terms energy: -166.650251
where:
bonds (distance) C4'-P energy: -32.186
bonds (distance) P-C4' energy: -36.756
flat angles C4'-P-C4' energy: -33.296
flat angles P-C4'-P energy: -20.673
tors. eta vs tors. theta energy: -43.738
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: 44
Temperature: 0.950000
Total energy: -541.468488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.468488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.811452 (E_RNA)
where:
Base-Base interactions energy: -367.423
where: short stacking energy: -143.498
Base-Backbone interact. energy: -1.931
local terms energy: -172.457957
where:
bonds (distance) C4'-P energy: -30.087
bonds (distance) P-C4' energy: -33.676
flat angles C4'-P-C4' energy: -37.585
flat angles P-C4'-P energy: -28.734
tors. eta vs tors. theta energy: -42.377
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: 44
Temperature: 1.000000
Total energy: -506.564958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.564958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.067097 (E_RNA)
where:
Base-Base interactions energy: -343.407
where: short stacking energy: -130.836
Base-Backbone interact. energy: -0.265
local terms energy: -163.395423
where:
bonds (distance) C4'-P energy: -36.044
bonds (distance) P-C4' energy: -32.913
flat angles C4'-P-C4' energy: -36.888
flat angles P-C4'-P energy: -19.414
tors. eta vs tors. theta energy: -38.137
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -485.687598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.687598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.456441 (E_RNA)
where:
Base-Base interactions energy: -332.062
where: short stacking energy: -128.891
Base-Backbone interact. energy: -0.873
local terms energy: -153.521266
where:
bonds (distance) C4'-P energy: -28.102
bonds (distance) P-C4' energy: -38.031
flat angles C4'-P-C4' energy: -30.263
flat angles P-C4'-P energy: -21.535
tors. eta vs tors. theta energy: -35.590
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: 5, replica: 4
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -485.859067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.859067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.701509 (E_RNA)
where:
Base-Base interactions energy: -320.915
where: short stacking energy: -127.850
Base-Backbone interact. energy: -0.906
local terms energy: -164.880314
where:
bonds (distance) C4'-P energy: -30.108
bonds (distance) P-C4' energy: -34.426
flat angles C4'-P-C4' energy: -35.389
flat angles P-C4'-P energy: -27.335
tors. eta vs tors. theta energy: -37.621
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -473.302319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.302319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.458608 (E_RNA)
where:
Base-Base interactions energy: -325.823
where: short stacking energy: -131.606
Base-Backbone interact. energy: 0.919
local terms energy: -148.554872
where:
bonds (distance) C4'-P energy: -22.427
bonds (distance) P-C4' energy: -31.100
flat angles C4'-P-C4' energy: -31.869
flat angles P-C4'-P energy: -23.416
tors. eta vs tors. theta energy: -39.743
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: 7, replica: 1
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -460.540692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.540692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.283533 (E_RNA)
where:
Base-Base interactions energy: -309.442
where: short stacking energy: -124.488
Base-Backbone interact. energy: -0.437
local terms energy: -151.404330
where:
bonds (distance) C4'-P energy: -38.253
bonds (distance) P-C4' energy: -25.114
flat angles C4'-P-C4' energy: -30.245
flat angles P-C4'-P energy: -24.121
tors. eta vs tors. theta energy: -33.672
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: 8
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -431.587394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.587394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.193186 (E_RNA)
where:
Base-Base interactions energy: -292.743
where: short stacking energy: -125.096
Base-Backbone interact. energy: -0.044
local terms energy: -139.406526
where:
bonds (distance) C4'-P energy: -23.839
bonds (distance) P-C4' energy: -27.272
flat angles C4'-P-C4' energy: -35.599
flat angles P-C4'-P energy: -20.243
tors. eta vs tors. theta energy: -32.454
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: 10
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -421.943151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.943151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.049797 (E_RNA)
where:
Base-Base interactions energy: -286.731
where: short stacking energy: -118.679
Base-Backbone interact. energy: -0.126
local terms energy: -136.193279
where:
bonds (distance) C4'-P energy: -30.547
bonds (distance) P-C4' energy: -31.228
flat angles C4'-P-C4' energy: -31.079
flat angles P-C4'-P energy: -20.734
tors. eta vs tors. theta energy: -22.605
Dist. restrs. and SS energy: 1.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -374.235920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.235920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.043233 (E_RNA)
where:
Base-Base interactions energy: -248.348
where: short stacking energy: -90.348
Base-Backbone interact. energy: -1.307
local terms energy: -125.387847
where:
bonds (distance) C4'-P energy: -33.707
bonds (distance) P-C4' energy: -24.035
flat angles C4'-P-C4' energy: -31.858
flat angles P-C4'-P energy: -15.458
tors. eta vs tors. theta energy: -20.329
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: 1, replica: 9
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -551.018520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.018520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.453789 (E_RNA)
where:
Base-Base interactions energy: -393.362
where: short stacking energy: -149.825
Base-Backbone interact. energy: 2.762
local terms energy: -160.853642
where:
bonds (distance) C4'-P energy: -31.941
bonds (distance) P-C4' energy: -35.666
flat angles C4'-P-C4' energy: -32.111
flat angles P-C4'-P energy: -25.162
tors. eta vs tors. theta energy: -35.974
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -526.752681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.752681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.039025 (E_RNA)
where:
Base-Base interactions energy: -358.425
where: short stacking energy: -152.194
Base-Backbone interact. energy: -0.509
local terms energy: -168.105420
where:
bonds (distance) C4'-P energy: -29.557
bonds (distance) P-C4' energy: -34.118
flat angles C4'-P-C4' energy: -41.451
flat angles P-C4'-P energy: -22.782
tors. eta vs tors. theta energy: -40.197
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: 45
Temperature: 1.000000
Total energy: -509.433305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.433305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.034011 (E_RNA)
where:
Base-Base interactions energy: -351.449
where: short stacking energy: -139.260
Base-Backbone interact. energy: 0.646
local terms energy: -159.231875
where:
bonds (distance) C4'-P energy: -32.696
bonds (distance) P-C4' energy: -33.228
flat angles C4'-P-C4' energy: -35.570
flat angles P-C4'-P energy: -18.778
tors. eta vs tors. theta energy: -38.960
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: 5
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -473.434361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.434361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.071955 (E_RNA)
where:
Base-Base interactions energy: -311.282
where: short stacking energy: -124.615
Base-Backbone interact. energy: -1.440
local terms energy: -161.350697
where:
bonds (distance) C4'-P energy: -32.665
bonds (distance) P-C4' energy: -33.349
flat angles C4'-P-C4' energy: -36.073
flat angles P-C4'-P energy: -24.739
tors. eta vs tors. theta energy: -34.524
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: 5, replica: 4
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -471.622994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.622994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.783357 (E_RNA)
where:
Base-Base interactions energy: -327.762
where: short stacking energy: -117.840
Base-Backbone interact. energy: -0.961
local terms energy: -143.060549
where:
bonds (distance) C4'-P energy: -27.418
bonds (distance) P-C4' energy: -32.199
flat angles C4'-P-C4' energy: -24.595
flat angles P-C4'-P energy: -23.071
tors. eta vs tors. theta energy: -35.777
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: 6, replica: 1
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -476.718100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.718100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.788824 (E_RNA)
where:
Base-Base interactions energy: -334.273
where: short stacking energy: -144.178
Base-Backbone interact. energy: -0.381
local terms energy: -142.134518
where:
bonds (distance) C4'-P energy: -30.177
bonds (distance) P-C4' energy: -23.198
flat angles C4'-P-C4' energy: -35.758
flat angles P-C4'-P energy: -17.302
tors. eta vs tors. theta energy: -35.700
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -445.555607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.555607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.431756 (E_RNA)
where:
Base-Base interactions energy: -299.682
where: short stacking energy: -116.843
Base-Backbone interact. energy: -0.628
local terms energy: -146.121365
where:
bonds (distance) C4'-P energy: -20.908
bonds (distance) P-C4' energy: -31.157
flat angles C4'-P-C4' energy: -35.366
flat angles P-C4'-P energy: -21.181
tors. eta vs tors. theta energy: -37.510
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: 10
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -414.243193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.243193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.362547 (E_RNA)
where:
Base-Base interactions energy: -287.905
where: short stacking energy: -112.634
Base-Backbone interact. energy: -1.030
local terms energy: -126.428148
where:
bonds (distance) C4'-P energy: -28.401
bonds (distance) P-C4' energy: -31.014
flat angles C4'-P-C4' energy: -29.287
flat angles P-C4'-P energy: -18.506
tors. eta vs tors. theta energy: -19.222
Dist. restrs. and SS energy: 1.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -415.890756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.890756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.744801 (E_RNA)
where:
Base-Base interactions energy: -292.959
where: short stacking energy: -109.037
Base-Backbone interact. energy: 3.374
local terms energy: -127.159704
where:
bonds (distance) C4'-P energy: -29.662
bonds (distance) P-C4' energy: -23.965
flat angles C4'-P-C4' energy: -28.071
flat angles P-C4'-P energy: -20.270
tors. eta vs tors. theta energy: -25.192
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -384.670543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.670543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.196950 (E_RNA)
where:
Base-Base interactions energy: -270.842
where: short stacking energy: -101.668
Base-Backbone interact. energy: 0.823
local terms energy: -115.178234
where:
bonds (distance) C4'-P energy: -20.032
bonds (distance) P-C4' energy: -22.792
flat angles C4'-P-C4' energy: -29.607
flat angles P-C4'-P energy: -16.824
tors. eta vs tors. theta energy: -25.924
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -544.077525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.077525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.198087 (E_RNA)
where:
Base-Base interactions energy: -372.872
where: short stacking energy: -155.672
Base-Backbone interact. energy: -0.948
local terms energy: -170.378342
where:
bonds (distance) C4'-P energy: -31.474
bonds (distance) P-C4' energy: -38.615
flat angles C4'-P-C4' energy: -31.484
flat angles P-C4'-P energy: -26.545
tors. eta vs tors. theta energy: -42.261
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -541.154292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.154292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.480515 (E_RNA)
where:
Base-Base interactions energy: -382.444
where: short stacking energy: -142.367
Base-Backbone interact. energy: -0.874
local terms energy: -158.162554
where:
bonds (distance) C4'-P energy: -30.530
bonds (distance) P-C4' energy: -34.773
flat angles C4'-P-C4' energy: -35.866
flat angles P-C4'-P energy: -20.336
tors. eta vs tors. theta energy: -36.657
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -500.743307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.743307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.199243 (E_RNA)
where:
Base-Base interactions energy: -343.964
where: short stacking energy: -130.555
Base-Backbone interact. energy: -0.394
local terms energy: -156.840630
where:
bonds (distance) C4'-P energy: -30.778
bonds (distance) P-C4' energy: -37.152
flat angles C4'-P-C4' energy: -31.680
flat angles P-C4'-P energy: -23.683
tors. eta vs tors. theta energy: -33.548
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: 5
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -483.904704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.904704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.304983 (E_RNA)
where:
Base-Base interactions energy: -317.783
where: short stacking energy: -126.803
Base-Backbone interact. energy: -1.195
local terms energy: -165.327278
where:
bonds (distance) C4'-P energy: -29.171
bonds (distance) P-C4' energy: -34.951
flat angles C4'-P-C4' energy: -38.672
flat angles P-C4'-P energy: -22.756
tors. eta vs tors. theta energy: -39.778
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: 1
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -461.031694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.031694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.203069 (E_RNA)
where:
Base-Base interactions energy: -310.584
where: short stacking energy: -128.600
Base-Backbone interact. energy: 1.190
local terms energy: -151.809516
where:
bonds (distance) C4'-P energy: -29.473
bonds (distance) P-C4' energy: -32.053
flat angles C4'-P-C4' energy: -34.022
flat angles P-C4'-P energy: -19.453
tors. eta vs tors. theta energy: -36.809
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -465.168878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.168878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.904891 (E_RNA)
where:
Base-Base interactions energy: -321.382
where: short stacking energy: -139.085
Base-Backbone interact. energy: -0.416
local terms energy: -144.106977
where:
bonds (distance) C4'-P energy: -33.849
bonds (distance) P-C4' energy: -23.787
flat angles C4'-P-C4' energy: -30.270
flat angles P-C4'-P energy: -18.020
tors. eta vs tors. theta energy: -38.181
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -431.210377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.210377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.524619 (E_RNA)
where:
Base-Base interactions energy: -300.604
where: short stacking energy: -117.734
Base-Backbone interact. energy: -0.093
local terms energy: -130.827795
where:
bonds (distance) C4'-P energy: -19.910
bonds (distance) P-C4' energy: -24.700
flat angles C4'-P-C4' energy: -29.755
flat angles P-C4'-P energy: -24.317
tors. eta vs tors. theta energy: -32.146
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -417.992640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.992640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.342642 (E_RNA)
where:
Base-Base interactions energy: -297.140
where: short stacking energy: -112.392
Base-Backbone interact. energy: -1.427
local terms energy: -119.775468
where:
bonds (distance) C4'-P energy: -31.763
bonds (distance) P-C4' energy: -17.555
flat angles C4'-P-C4' energy: -28.944
flat angles P-C4'-P energy: -23.230
tors. eta vs tors. theta energy: -18.285
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -414.307203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.307203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.896768 (E_RNA)
where:
Base-Base interactions energy: -284.911
where: short stacking energy: -98.171
Base-Backbone interact. energy: -1.204
local terms energy: -128.781236
where:
bonds (distance) C4'-P energy: -22.798
bonds (distance) P-C4' energy: -25.840
flat angles C4'-P-C4' energy: -34.632
flat angles P-C4'-P energy: -19.157
tors. eta vs tors. theta energy: -26.354
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -399.637103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.637103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.927383 (E_RNA)
where:
Base-Base interactions energy: -277.399
where: short stacking energy: -99.187
Base-Backbone interact. energy: -0.962
local terms energy: -121.566630
where:
bonds (distance) C4'-P energy: -22.317
bonds (distance) P-C4' energy: -30.656
flat angles C4'-P-C4' energy: -24.053
flat angles P-C4'-P energy: -20.992
tors. eta vs tors. theta energy: -23.549
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: 1, replica: 6
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -542.800834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.800834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.869965 (E_RNA)
where:
Base-Base interactions energy: -366.403
where: short stacking energy: -143.959
Base-Backbone interact. energy: -1.259
local terms energy: -175.208583
where:
bonds (distance) C4'-P energy: -30.996
bonds (distance) P-C4' energy: -34.556
flat angles C4'-P-C4' energy: -38.891
flat angles P-C4'-P energy: -25.066
tors. eta vs tors. theta energy: -45.700
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -544.581311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.581311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.654431 (E_RNA)
where:
Base-Base interactions energy: -387.061
where: short stacking energy: -139.124
Base-Backbone interact. energy: -0.851
local terms energy: -156.742214
where:
bonds (distance) C4'-P energy: -28.834
bonds (distance) P-C4' energy: -31.766
flat angles C4'-P-C4' energy: -32.735
flat angles P-C4'-P energy: -26.256
tors. eta vs tors. theta energy: -37.152
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -517.727919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.727919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.066681 (E_RNA)
where:
Base-Base interactions energy: -348.198
where: short stacking energy: -144.938
Base-Backbone interact. energy: -0.412
local terms energy: -169.456092
where:
bonds (distance) C4'-P energy: -31.501
bonds (distance) P-C4' energy: -35.352
flat angles C4'-P-C4' energy: -37.944
flat angles P-C4'-P energy: -19.495
tors. eta vs tors. theta energy: -45.163
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: 47
Temperature: 1.050000
Total energy: -490.904029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.904029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.251433 (E_RNA)
where:
Base-Base interactions energy: -331.071
where: short stacking energy: -135.825
Base-Backbone interact. energy: -1.602
local terms energy: -158.578139
where:
bonds (distance) C4'-P energy: -30.522
bonds (distance) P-C4' energy: -32.999
flat angles C4'-P-C4' energy: -36.742
flat angles P-C4'-P energy: -24.078
tors. eta vs tors. theta energy: -34.237
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: 1
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -486.306196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.306196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.539172 (E_RNA)
where:
Base-Base interactions energy: -337.663
where: short stacking energy: -132.400
Base-Backbone interact. energy: -0.441
local terms energy: -148.435068
where:
bonds (distance) C4'-P energy: -33.173
bonds (distance) P-C4' energy: -32.530
flat angles C4'-P-C4' energy: -28.622
flat angles P-C4'-P energy: -19.705
tors. eta vs tors. theta energy: -34.406
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: 6, replica: 3
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -451.620167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.620167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.907059 (E_RNA)
where:
Base-Base interactions energy: -313.066
where: short stacking energy: -118.247
Base-Backbone interact. energy: -0.541
local terms energy: -138.299930
where:
bonds (distance) C4'-P energy: -32.917
bonds (distance) P-C4' energy: -21.907
flat angles C4'-P-C4' energy: -36.356
flat angles P-C4'-P energy: -19.603
tors. eta vs tors. theta energy: -27.517
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: 4
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -465.722409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.722409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.889586 (E_RNA)
where:
Base-Base interactions energy: -328.001
where: short stacking energy: -128.316
Base-Backbone interact. energy: -0.442
local terms energy: -137.445695
where:
bonds (distance) C4'-P energy: -27.682
bonds (distance) P-C4' energy: -21.507
flat angles C4'-P-C4' energy: -29.014
flat angles P-C4'-P energy: -27.379
tors. eta vs tors. theta energy: -31.864
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: 8, replica: 8
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -422.150847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.150847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.630747 (E_RNA)
where:
Base-Base interactions energy: -276.030
where: short stacking energy: -105.580
Base-Backbone interact. energy: -0.589
local terms energy: -146.011271
where:
bonds (distance) C4'-P energy: -28.057
bonds (distance) P-C4' energy: -31.738
flat angles C4'-P-C4' energy: -31.607
flat angles P-C4'-P energy: -20.263
tors. eta vs tors. theta energy: -34.346
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: 10
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -416.364276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.364276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.582028 (E_RNA)
where:
Base-Base interactions energy: -295.197
where: short stacking energy: -120.439
Base-Backbone interact. energy: -0.914
local terms energy: -120.471832
where:
bonds (distance) C4'-P energy: -20.626
bonds (distance) P-C4' energy: -23.332
flat angles C4'-P-C4' energy: -34.666
flat angles P-C4'-P energy: -16.774
tors. eta vs tors. theta energy: -25.074
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: 10, replica: 2
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -403.162715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.162715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.697812 (E_RNA)
where:
Base-Base interactions energy: -278.760
where: short stacking energy: -109.757
Base-Backbone interact. energy: -0.123
local terms energy: -124.814829
where:
bonds (distance) C4'-P energy: -32.853
bonds (distance) P-C4' energy: -29.203
flat angles C4'-P-C4' energy: -20.602
flat angles P-C4'-P energy: -15.532
tors. eta vs tors. theta energy: -26.624
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: 48
Temperature: 0.900000
Total energy: -561.134407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.134407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.543288 (E_RNA)
where:
Base-Base interactions energy: -410.096
where: short stacking energy: -149.381
Base-Backbone interact. energy: -0.366
local terms energy: -151.081198
where:
bonds (distance) C4'-P energy: -28.463
bonds (distance) P-C4' energy: -32.660
flat angles C4'-P-C4' energy: -33.760
flat angles P-C4'-P energy: -27.323
tors. eta vs tors. theta energy: -28.875
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: 6
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -543.900906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.900906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.593552 (E_RNA)
where:
Base-Base interactions energy: -379.238
where: short stacking energy: -149.438
Base-Backbone interact. energy: -0.016
local terms energy: -165.339105
where:
bonds (distance) C4'-P energy: -35.211
bonds (distance) P-C4' energy: -35.597
flat angles C4'-P-C4' energy: -32.329
flat angles P-C4'-P energy: -18.326
tors. eta vs tors. theta energy: -43.875
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: 3, replica: 7
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -523.217616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.217616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.364470 (E_RNA)
where:
Base-Base interactions energy: -356.288
where: short stacking energy: -142.597
Base-Backbone interact. energy: -0.332
local terms energy: -166.743989
where:
bonds (distance) C4'-P energy: -28.262
bonds (distance) P-C4' energy: -33.854
flat angles C4'-P-C4' energy: -38.231
flat angles P-C4'-P energy: -27.808
tors. eta vs tors. theta energy: -38.589
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -486.477569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.477569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.890571 (E_RNA)
where:
Base-Base interactions energy: -338.151
where: short stacking energy: -128.980
Base-Backbone interact. energy: -2.143
local terms energy: -146.596727
where:
bonds (distance) C4'-P energy: -31.146
bonds (distance) P-C4' energy: -33.492
flat angles C4'-P-C4' energy: -32.318
flat angles P-C4'-P energy: -15.706
tors. eta vs tors. theta energy: -33.934
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -476.222268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.222268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.441529 (E_RNA)
where:
Base-Base interactions energy: -332.926
where: short stacking energy: -140.304
Base-Backbone interact. energy: -0.596
local terms energy: -142.919553
where:
bonds (distance) C4'-P energy: -28.532
bonds (distance) P-C4' energy: -30.358
flat angles C4'-P-C4' energy: -32.656
flat angles P-C4'-P energy: -11.070
tors. eta vs tors. theta energy: -40.303
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: 3
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -465.054892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.054892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.583892 (E_RNA)
where:
Base-Base interactions energy: -319.051
where: short stacking energy: -126.399
Base-Backbone interact. energy: -0.793
local terms energy: -145.739582
where:
bonds (distance) C4'-P energy: -23.267
bonds (distance) P-C4' energy: -35.339
flat angles C4'-P-C4' energy: -36.220
flat angles P-C4'-P energy: -18.948
tors. eta vs tors. theta energy: -31.965
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -479.403371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.403371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.975752 (E_RNA)
where:
Base-Base interactions energy: -327.750
where: short stacking energy: -133.480
Base-Backbone interact. energy: 1.022
local terms energy: -153.247337
where:
bonds (distance) C4'-P energy: -30.793
bonds (distance) P-C4' energy: -31.077
flat angles C4'-P-C4' energy: -26.406
flat angles P-C4'-P energy: -21.337
tors. eta vs tors. theta energy: -43.635
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: 48
Temperature: 1.250000
Total energy: -425.457582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.457582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.257687 (E_RNA)
where:
Base-Base interactions energy: -291.032
where: short stacking energy: -114.373
Base-Backbone interact. energy: -1.046
local terms energy: -134.179135
where:
bonds (distance) C4'-P energy: -30.692
bonds (distance) P-C4' energy: -30.152
flat angles C4'-P-C4' energy: -26.666
flat angles P-C4'-P energy: -19.196
tors. eta vs tors. theta energy: -27.474
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: 9, replica: 2
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -383.976163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.976163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.471591 (E_RNA)
where:
Base-Base interactions energy: -258.612
where: short stacking energy: -99.998
Base-Backbone interact. energy: -0.669
local terms energy: -125.191184
where:
bonds (distance) C4'-P energy: -30.766
bonds (distance) P-C4' energy: -19.702
flat angles C4'-P-C4' energy: -25.657
flat angles P-C4'-P energy: -26.972
tors. eta vs tors. theta energy: -22.093
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -412.202767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.202767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.503256 (E_RNA)
where:
Base-Base interactions energy: -283.247
where: short stacking energy: -106.975
Base-Backbone interact. energy: 0.917
local terms energy: -130.172831
where:
bonds (distance) C4'-P energy: -26.133
bonds (distance) P-C4' energy: -32.059
flat angles C4'-P-C4' energy: -22.491
flat angles P-C4'-P energy: -20.910
tors. eta vs tors. theta energy: -28.580
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: 9
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -562.774042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.774042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.233014 (E_RNA)
where:
Base-Base interactions energy: -397.189
where: short stacking energy: -148.729
Base-Backbone interact. energy: -1.818
local terms energy: -164.225975
where:
bonds (distance) C4'-P energy: -34.070
bonds (distance) P-C4' energy: -29.817
flat angles C4'-P-C4' energy: -41.438
flat angles P-C4'-P energy: -21.256
tors. eta vs tors. theta energy: -37.644
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: 7
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -531.035522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.035522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.219799 (E_RNA)
where:
Base-Base interactions energy: -366.373
where: short stacking energy: -142.612
Base-Backbone interact. energy: -0.037
local terms energy: -164.809786
where:
bonds (distance) C4'-P energy: -31.287
bonds (distance) P-C4' energy: -36.333
flat angles C4'-P-C4' energy: -35.250
flat angles P-C4'-P energy: -23.099
tors. eta vs tors. theta energy: -38.840
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: 6
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -512.964834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.964834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.318818 (E_RNA)
where:
Base-Base interactions energy: -348.458
where: short stacking energy: -135.348
Base-Backbone interact. energy: -0.815
local terms energy: -164.045971
where:
bonds (distance) C4'-P energy: -30.127
bonds (distance) P-C4' energy: -35.160
flat angles C4'-P-C4' energy: -33.213
flat angles P-C4'-P energy: -24.050
tors. eta vs tors. theta energy: -41.496
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: 4, replica: 5
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -491.737965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.737965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.946592 (E_RNA)
where:
Base-Base interactions energy: -338.946
where: short stacking energy: -140.796
Base-Backbone interact. energy: -3.077
local terms energy: -149.923161
where:
bonds (distance) C4'-P energy: -33.189
bonds (distance) P-C4' energy: -34.854
flat angles C4'-P-C4' energy: -31.025
flat angles P-C4'-P energy: -16.454
tors. eta vs tors. theta energy: -34.402
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: 1
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -488.030531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.030531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.146779 (E_RNA)
where:
Base-Base interactions energy: -340.826
where: short stacking energy: -135.131
Base-Backbone interact. energy: -0.293
local terms energy: -147.028362
where:
bonds (distance) C4'-P energy: -23.666
bonds (distance) P-C4' energy: -30.725
flat angles C4'-P-C4' energy: -34.281
flat angles P-C4'-P energy: -19.736
tors. eta vs tors. theta energy: -38.620
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: 6, replica: 4
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -486.451169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.451169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.677449 (E_RNA)
where:
Base-Base interactions energy: -339.179
where: short stacking energy: -131.804
Base-Backbone interact. energy: -1.066
local terms energy: -146.432549
where:
bonds (distance) C4'-P energy: -29.894
bonds (distance) P-C4' energy: -17.495
flat angles C4'-P-C4' energy: -33.772
flat angles P-C4'-P energy: -24.534
tors. eta vs tors. theta energy: -40.737
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -454.326233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.326233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.830650 (E_RNA)
where:
Base-Base interactions energy: -324.594
where: short stacking energy: -127.360
Base-Backbone interact. energy: -0.394
local terms energy: -129.843299
where:
bonds (distance) C4'-P energy: -21.216
bonds (distance) P-C4' energy: -30.539
flat angles C4'-P-C4' energy: -33.516
flat angles P-C4'-P energy: -14.728
tors. eta vs tors. theta energy: -29.845
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: 2
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -410.526855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.526855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.358612 (E_RNA)
where:
Base-Base interactions energy: -282.680
where: short stacking energy: -122.754
Base-Backbone interact. energy: 1.124
local terms energy: -129.802759
where:
bonds (distance) C4'-P energy: -30.552
bonds (distance) P-C4' energy: -19.170
flat angles C4'-P-C4' energy: -30.810
flat angles P-C4'-P energy: -22.679
tors. eta vs tors. theta energy: -26.592
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: 9, replica: 8
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -417.445887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.445887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.940310 (E_RNA)
where:
Base-Base interactions energy: -279.729
where: short stacking energy: -109.410
Base-Backbone interact. energy: -1.075
local terms energy: -137.136245
where:
bonds (distance) C4'-P energy: -27.214
bonds (distance) P-C4' energy: -33.939
flat angles C4'-P-C4' energy: -27.394
flat angles P-C4'-P energy: -21.374
tors. eta vs tors. theta energy: -27.217
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -417.651067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.651067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.233681 (E_RNA)
where:
Base-Base interactions energy: -291.481
where: short stacking energy: -112.847
Base-Backbone interact. energy: 0.727
local terms energy: -127.480150
where:
bonds (distance) C4'-P energy: -23.970
bonds (distance) P-C4' energy: -25.542
flat angles C4'-P-C4' energy: -31.284
flat angles P-C4'-P energy: -16.002
tors. eta vs tors. theta energy: -30.682
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -558.671194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.671194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.806365 (E_RNA)
where:
Base-Base interactions energy: -387.420
where: short stacking energy: -143.614
Base-Backbone interact. energy: -0.874
local terms energy: -170.513074
where:
bonds (distance) C4'-P energy: -30.947
bonds (distance) P-C4' energy: -40.179
flat angles C4'-P-C4' energy: -37.829
flat angles P-C4'-P energy: -23.521
tors. eta vs tors. theta energy: -38.036
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: 7
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -537.364267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.364267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.423791 (E_RNA)
where:
Base-Base interactions energy: -371.019
where: short stacking energy: -148.937
Base-Backbone interact. energy: -0.989
local terms energy: -165.415627
where:
bonds (distance) C4'-P energy: -32.282
bonds (distance) P-C4' energy: -31.599
flat angles C4'-P-C4' energy: -39.054
flat angles P-C4'-P energy: -21.755
tors. eta vs tors. theta energy: -40.726
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -519.948950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.948950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.040762 (E_RNA)
where:
Base-Base interactions energy: -354.350
where: short stacking energy: -141.027
Base-Backbone interact. energy: -0.589
local terms energy: -165.101866
where:
bonds (distance) C4'-P energy: -28.445
bonds (distance) P-C4' energy: -30.365
flat angles C4'-P-C4' energy: -38.231
flat angles P-C4'-P energy: -28.361
tors. eta vs tors. theta energy: -39.700
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -491.939788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.939788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.121425 (E_RNA)
where:
Base-Base interactions energy: -341.608
where: short stacking energy: -128.846
Base-Backbone interact. energy: -0.992
local terms energy: -149.521660
where:
bonds (distance) C4'-P energy: -27.901
bonds (distance) P-C4' energy: -32.449
flat angles C4'-P-C4' energy: -28.581
flat angles P-C4'-P energy: -24.318
tors. eta vs tors. theta energy: -36.273
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: 5, replica: 4
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -478.825073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.825073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.244994 (E_RNA)
where:
Base-Base interactions energy: -325.922
where: short stacking energy: -134.720
Base-Backbone interact. energy: -0.816
local terms energy: -152.507261
where:
bonds (distance) C4'-P energy: -25.782
bonds (distance) P-C4' energy: -34.744
flat angles C4'-P-C4' energy: -34.535
flat angles P-C4'-P energy: -14.845
tors. eta vs tors. theta energy: -42.601
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -471.839695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.839695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.571532 (E_RNA)
where:
Base-Base interactions energy: -331.871
where: short stacking energy: -132.314
Base-Backbone interact. energy: 3.589
local terms energy: -144.289795
where:
bonds (distance) C4'-P energy: -24.953
bonds (distance) P-C4' energy: -26.274
flat angles C4'-P-C4' energy: -33.591
flat angles P-C4'-P energy: -20.847
tors. eta vs tors. theta energy: -38.625
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: 7, replica: 3
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -472.083928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.083928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.227814 (E_RNA)
where:
Base-Base interactions energy: -321.841
where: short stacking energy: -131.145
Base-Backbone interact. energy: 2.178
local terms energy: -152.565197
where:
bonds (distance) C4'-P energy: -19.123
bonds (distance) P-C4' energy: -33.286
flat angles C4'-P-C4' energy: -34.902
flat angles P-C4'-P energy: -25.192
tors. eta vs tors. theta energy: -40.062
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -398.271394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.271394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.522576 (E_RNA)
where:
Base-Base interactions energy: -275.782
where: short stacking energy: -104.019
Base-Backbone interact. energy: -0.429
local terms energy: -122.311037
where:
bonds (distance) C4'-P energy: -34.401
bonds (distance) P-C4' energy: -26.344
flat angles C4'-P-C4' energy: -23.113
flat angles P-C4'-P energy: -18.338
tors. eta vs tors. theta energy: -20.115
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: 9, replica: 10
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -432.043411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.043411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.644387 (E_RNA)
where:
Base-Base interactions energy: -301.377
where: short stacking energy: -124.230
Base-Backbone interact. energy: -0.767
local terms energy: -130.500456
where:
bonds (distance) C4'-P energy: -24.038
bonds (distance) P-C4' energy: -25.516
flat angles C4'-P-C4' energy: -30.111
flat angles P-C4'-P energy: -21.437
tors. eta vs tors. theta energy: -29.398
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: 8
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -402.441706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.441706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.118822 (E_RNA)
where:
Base-Base interactions energy: -279.895
where: short stacking energy: -113.860
Base-Backbone interact. energy: -0.449
local terms energy: -122.774524
where:
bonds (distance) C4'-P energy: -28.097
bonds (distance) P-C4' energy: -15.624
flat angles C4'-P-C4' energy: -28.119
flat angles P-C4'-P energy: -22.424
tors. eta vs tors. theta energy: -28.510
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: 1, replica: 9
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -564.035333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.035333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.286074 (E_RNA)
where:
Base-Base interactions energy: -405.821
where: short stacking energy: -155.518
Base-Backbone interact. energy: -0.434
local terms energy: -158.030986
where:
bonds (distance) C4'-P energy: -29.523
bonds (distance) P-C4' energy: -37.047
flat angles C4'-P-C4' energy: -31.781
flat angles P-C4'-P energy: -26.082
tors. eta vs tors. theta energy: -33.598
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -529.096854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.096854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.570534 (E_RNA)
where:
Base-Base interactions energy: -355.123
where: short stacking energy: -145.888
Base-Backbone interact. energy: 0.144
local terms energy: -174.592057
where:
bonds (distance) C4'-P energy: -35.012
bonds (distance) P-C4' energy: -35.830
flat angles C4'-P-C4' energy: -39.649
flat angles P-C4'-P energy: -23.365
tors. eta vs tors. theta energy: -40.735
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: 3, replica: 6
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -502.150324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.150324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.713430 (E_RNA)
where:
Base-Base interactions energy: -346.195
where: short stacking energy: -143.754
Base-Backbone interact. energy: -0.194
local terms energy: -156.323744
where:
bonds (distance) C4'-P energy: -28.507
bonds (distance) P-C4' energy: -26.893
flat angles C4'-P-C4' energy: -34.576
flat angles P-C4'-P energy: -26.356
tors. eta vs tors. theta energy: -39.991
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: 51
Temperature: 1.050000
Total energy: -483.665397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.665397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.993019 (E_RNA)
where:
Base-Base interactions energy: -331.559
where: short stacking energy: -132.471
Base-Backbone interact. energy: -0.725
local terms energy: -151.708777
where:
bonds (distance) C4'-P energy: -32.775
bonds (distance) P-C4' energy: -25.778
flat angles C4'-P-C4' energy: -31.444
flat angles P-C4'-P energy: -27.139
tors. eta vs tors. theta energy: -34.572
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: 5, replica: 4
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -482.120981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.120981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.463829 (E_RNA)
where:
Base-Base interactions energy: -333.193
where: short stacking energy: -133.327
Base-Backbone interact. energy: -1.601
local terms energy: -147.670657
where:
bonds (distance) C4'-P energy: -24.403
bonds (distance) P-C4' energy: -29.445
flat angles C4'-P-C4' energy: -32.568
flat angles P-C4'-P energy: -24.173
tors. eta vs tors. theta energy: -37.082
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -457.492848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.492848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.793421 (E_RNA)
where:
Base-Base interactions energy: -307.181
where: short stacking energy: -126.606
Base-Backbone interact. energy: -0.988
local terms energy: -149.624420
where:
bonds (distance) C4'-P energy: -35.505
bonds (distance) P-C4' energy: -31.434
flat angles C4'-P-C4' energy: -35.578
flat angles P-C4'-P energy: -13.903
tors. eta vs tors. theta energy: -33.204
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: 7, replica: 1
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -452.790523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.790523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.800312 (E_RNA)
where:
Base-Base interactions energy: -317.571
where: short stacking energy: -129.119
Base-Backbone interact. energy: 0.127
local terms energy: -136.355947
where:
bonds (distance) C4'-P energy: -23.611
bonds (distance) P-C4' energy: -27.625
flat angles C4'-P-C4' energy: -26.324
flat angles P-C4'-P energy: -23.182
tors. eta vs tors. theta energy: -35.614
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: 10
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -443.558179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.558179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.194096 (E_RNA)
where:
Base-Base interactions energy: -310.532
where: short stacking energy: -123.089
Base-Backbone interact. energy: -1.131
local terms energy: -132.530682
where:
bonds (distance) C4'-P energy: -26.969
bonds (distance) P-C4' energy: -23.952
flat angles C4'-P-C4' energy: -33.947
flat angles P-C4'-P energy: -18.914
tors. eta vs tors. theta energy: -28.749
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: 2
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -404.124433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.124433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.765345 (E_RNA)
where:
Base-Base interactions energy: -281.246
where: short stacking energy: -110.682
Base-Backbone interact. energy: 0.726
local terms energy: -124.244694
where:
bonds (distance) C4'-P energy: -32.261
bonds (distance) P-C4' energy: -32.152
flat angles C4'-P-C4' energy: -26.063
flat angles P-C4'-P energy: -11.450
tors. eta vs tors. theta energy: -22.319
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -398.709442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.709442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.261219 (E_RNA)
where:
Base-Base interactions energy: -284.215
where: short stacking energy: -106.711
Base-Backbone interact. energy: 1.390
local terms energy: -116.436347
where:
bonds (distance) C4'-P energy: -31.155
bonds (distance) P-C4' energy: -18.268
flat angles C4'-P-C4' energy: -18.923
flat angles P-C4'-P energy: -15.707
tors. eta vs tors. theta energy: -32.383
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -533.322556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.322556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.580352 (E_RNA)
where:
Base-Base interactions energy: -360.864
where: short stacking energy: -140.782
Base-Backbone interact. energy: -0.157
local terms energy: -172.559013
where:
bonds (distance) C4'-P energy: -31.757
bonds (distance) P-C4' energy: -34.477
flat angles C4'-P-C4' energy: -36.885
flat angles P-C4'-P energy: -30.046
tors. eta vs tors. theta energy: -39.394
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: 9
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -555.940995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.940995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.136559 (E_RNA)
where:
Base-Base interactions energy: -393.303
where: short stacking energy: -146.916
Base-Backbone interact. energy: 4.100
local terms energy: -166.933871
where:
bonds (distance) C4'-P energy: -33.490
bonds (distance) P-C4' energy: -34.156
flat angles C4'-P-C4' energy: -39.569
flat angles P-C4'-P energy: -21.962
tors. eta vs tors. theta energy: -37.756
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -524.768808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.768808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.944951 (E_RNA)
where:
Base-Base interactions energy: -361.358
where: short stacking energy: -144.742
Base-Backbone interact. energy: -1.099
local terms energy: -162.487811
where:
bonds (distance) C4'-P energy: -28.760
bonds (distance) P-C4' energy: -35.798
flat angles C4'-P-C4' energy: -39.151
flat angles P-C4'-P energy: -16.067
tors. eta vs tors. theta energy: -42.712
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -476.530878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.530878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.737897 (E_RNA)
where:
Base-Base interactions energy: -317.168
where: short stacking energy: -132.282
Base-Backbone interact. energy: 0.743
local terms energy: -160.312105
where:
bonds (distance) C4'-P energy: -34.476
bonds (distance) P-C4' energy: -29.906
flat angles C4'-P-C4' energy: -37.400
flat angles P-C4'-P energy: -21.600
tors. eta vs tors. theta energy: -36.929
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: 3
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -493.209839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.209839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.638082 (E_RNA)
where:
Base-Base interactions energy: -336.980
where: short stacking energy: -136.041
Base-Backbone interact. energy: -0.560
local terms energy: -156.097993
where:
bonds (distance) C4'-P energy: -36.981
bonds (distance) P-C4' energy: -27.708
flat angles C4'-P-C4' energy: -33.548
flat angles P-C4'-P energy: -18.884
tors. eta vs tors. theta energy: -38.976
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -456.081145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.081145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.411586 (E_RNA)
where:
Base-Base interactions energy: -313.192
where: short stacking energy: -107.533
Base-Backbone interact. energy: -0.232
local terms energy: -142.987892
where:
bonds (distance) C4'-P energy: -26.412
bonds (distance) P-C4' energy: -36.978
flat angles C4'-P-C4' energy: -37.526
flat angles P-C4'-P energy: -18.460
tors. eta vs tors. theta energy: -23.612
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -451.685748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.685748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.791528 (E_RNA)
where:
Base-Base interactions energy: -311.764
where: short stacking energy: -137.780
Base-Backbone interact. energy: -0.636
local terms energy: -139.391463
where:
bonds (distance) C4'-P energy: -26.437
bonds (distance) P-C4' energy: -28.084
flat angles C4'-P-C4' energy: -34.916
flat angles P-C4'-P energy: -19.281
tors. eta vs tors. theta energy: -30.673
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: 8, replica: 10
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -437.942519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.942519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.931950 (E_RNA)
where:
Base-Base interactions energy: -302.248
where: short stacking energy: -121.228
Base-Backbone interact. energy: 0.376
local terms energy: -137.059624
where:
bonds (distance) C4'-P energy: -32.401
bonds (distance) P-C4' energy: -26.717
flat angles C4'-P-C4' energy: -29.579
flat angles P-C4'-P energy: -21.650
tors. eta vs tors. theta energy: -26.713
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: 8
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -391.380519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.380519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.042047 (E_RNA)
where:
Base-Base interactions energy: -275.652
where: short stacking energy: -113.268
Base-Backbone interact. energy: 1.085
local terms energy: -117.475410
where:
bonds (distance) C4'-P energy: -27.868
bonds (distance) P-C4' energy: -19.946
flat angles C4'-P-C4' energy: -21.191
flat angles P-C4'-P energy: -22.495
tors. eta vs tors. theta energy: -25.975
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: 10, replica: 2
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -395.041597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.041597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.331539 (E_RNA)
where:
Base-Base interactions energy: -274.320
where: short stacking energy: -91.379
Base-Backbone interact. energy: 0.074
local terms energy: -121.085373
where:
bonds (distance) C4'-P energy: -32.143
bonds (distance) P-C4' energy: -26.484
flat angles C4'-P-C4' energy: -24.208
flat angles P-C4'-P energy: -19.082
tors. eta vs tors. theta energy: -19.168
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: 1, replica: 7
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -535.483474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.483474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.186230 (E_RNA)
where:
Base-Base interactions energy: -374.161
where: short stacking energy: -153.395
Base-Backbone interact. energy: -0.234
local terms energy: -161.791800
where:
bonds (distance) C4'-P energy: -34.647
bonds (distance) P-C4' energy: -28.397
flat angles C4'-P-C4' energy: -36.572
flat angles P-C4'-P energy: -26.726
tors. eta vs tors. theta energy: -35.450
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: 9
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -557.680127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.680127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.568562 (E_RNA)
where:
Base-Base interactions energy: -396.935
where: short stacking energy: -155.663
Base-Backbone interact. energy: -0.693
local terms energy: -160.940320
where:
bonds (distance) C4'-P energy: -33.301
bonds (distance) P-C4' energy: -29.389
flat angles C4'-P-C4' energy: -36.234
flat angles P-C4'-P energy: -25.512
tors. eta vs tors. theta energy: -36.505
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: 3, replica: 6
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -524.710833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.710833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.865278 (E_RNA)
where:
Base-Base interactions energy: -359.362
where: short stacking energy: -151.273
Base-Backbone interact. energy: -0.733
local terms energy: -164.769427
where:
bonds (distance) C4'-P energy: -29.047
bonds (distance) P-C4' energy: -33.183
flat angles C4'-P-C4' energy: -37.336
flat angles P-C4'-P energy: -23.910
tors. eta vs tors. theta energy: -41.293
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: 4, replica: 3
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -488.885585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.885585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.035434 (E_RNA)
where:
Base-Base interactions energy: -338.875
where: short stacking energy: -137.639
Base-Backbone interact. energy: -0.885
local terms energy: -149.274895
where:
bonds (distance) C4'-P energy: -19.150
bonds (distance) P-C4' energy: -23.831
flat angles C4'-P-C4' energy: -42.166
flat angles P-C4'-P energy: -22.344
tors. eta vs tors. theta energy: -41.784
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: 5
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -484.295876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.295876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.588032 (E_RNA)
where:
Base-Base interactions energy: -345.706
where: short stacking energy: -122.464
Base-Backbone interact. energy: -1.082
local terms energy: -137.800236
where:
bonds (distance) C4'-P energy: -25.407
bonds (distance) P-C4' energy: -32.843
flat angles C4'-P-C4' energy: -29.213
flat angles P-C4'-P energy: -13.321
tors. eta vs tors. theta energy: -37.015
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: 1
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -487.402889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.402889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.649147 (E_RNA)
where:
Base-Base interactions energy: -327.133
where: short stacking energy: -136.492
Base-Backbone interact. energy: 0.550
local terms energy: -161.066391
where:
bonds (distance) C4'-P energy: -35.755
bonds (distance) P-C4' energy: -25.252
flat angles C4'-P-C4' energy: -36.476
flat angles P-C4'-P energy: -23.614
tors. eta vs tors. theta energy: -39.970
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: 4
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -459.791443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.791443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.542454 (E_RNA)
where:
Base-Base interactions energy: -327.998
where: short stacking energy: -113.126
Base-Backbone interact. energy: -1.076
local terms energy: -131.467648
where:
bonds (distance) C4'-P energy: -27.509
bonds (distance) P-C4' energy: -29.932
flat angles C4'-P-C4' energy: -32.223
flat angles P-C4'-P energy: -10.596
tors. eta vs tors. theta energy: -31.208
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: 8, replica: 10
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -430.249422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.249422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.551179 (E_RNA)
where:
Base-Base interactions energy: -293.000
where: short stacking energy: -127.764
Base-Backbone interact. energy: -0.600
local terms energy: -136.951442
where:
bonds (distance) C4'-P energy: -30.609
bonds (distance) P-C4' energy: -26.269
flat angles C4'-P-C4' energy: -24.577
flat angles P-C4'-P energy: -21.590
tors. eta vs tors. theta energy: -33.907
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -406.705307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.705307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.202597 (E_RNA)
where:
Base-Base interactions energy: -277.184
where: short stacking energy: -105.965
Base-Backbone interact. energy: -0.461
local terms energy: -130.557282
where:
bonds (distance) C4'-P energy: -27.356
bonds (distance) P-C4' energy: -28.047
flat angles C4'-P-C4' energy: -26.593
flat angles P-C4'-P energy: -21.800
tors. eta vs tors. theta energy: -26.760
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: 2
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -407.693793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.693793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.694189 (E_RNA)
where:
Base-Base interactions energy: -290.331
where: short stacking energy: -107.006
Base-Backbone interact. energy: -1.449
local terms energy: -116.913931
where:
bonds (distance) C4'-P energy: -22.458
bonds (distance) P-C4' energy: -21.934
flat angles C4'-P-C4' energy: -28.435
flat angles P-C4'-P energy: -14.027
tors. eta vs tors. theta energy: -30.061
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -566.593022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.593022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.230403 (E_RNA)
where:
Base-Base interactions energy: -409.660
where: short stacking energy: -155.250
Base-Backbone interact. energy: 1.521
local terms energy: -159.091600
where:
bonds (distance) C4'-P energy: -31.656
bonds (distance) P-C4' energy: -30.880
flat angles C4'-P-C4' energy: -41.060
flat angles P-C4'-P energy: -13.485
tors. eta vs tors. theta energy: -42.010
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: 7
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -519.738574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.738574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.178221 (E_RNA)
where:
Base-Base interactions energy: -361.758
where: short stacking energy: -155.709
Base-Backbone interact. energy: -0.924
local terms energy: -157.495572
where:
bonds (distance) C4'-P energy: -32.691
bonds (distance) P-C4' energy: -28.741
flat angles C4'-P-C4' energy: -35.131
flat angles P-C4'-P energy: -22.580
tors. eta vs tors. theta energy: -38.352
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: 6
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -521.205876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.205876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.498113 (E_RNA)
where:
Base-Base interactions energy: -358.076
where: short stacking energy: -148.406
Base-Backbone interact. energy: 0.660
local terms energy: -164.081688
where:
bonds (distance) C4'-P energy: -34.262
bonds (distance) P-C4' energy: -28.591
flat angles C4'-P-C4' energy: -37.685
flat angles P-C4'-P energy: -21.035
tors. eta vs tors. theta energy: -42.509
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -497.144043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.144043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.490665 (E_RNA)
where:
Base-Base interactions energy: -340.569
where: short stacking energy: -128.665
Base-Backbone interact. energy: -1.356
local terms energy: -155.564767
where:
bonds (distance) C4'-P energy: -36.988
bonds (distance) P-C4' energy: -23.409
flat angles C4'-P-C4' energy: -32.248
flat angles P-C4'-P energy: -26.193
tors. eta vs tors. theta energy: -36.727
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: 5
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -489.107556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.107556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.318593 (E_RNA)
where:
Base-Base interactions energy: -338.633
where: short stacking energy: -128.938
Base-Backbone interact. energy: -2.607
local terms energy: -148.079120
where:
bonds (distance) C4'-P energy: -33.382
bonds (distance) P-C4' energy: -25.904
flat angles C4'-P-C4' energy: -31.821
flat angles P-C4'-P energy: -21.210
tors. eta vs tors. theta energy: -35.762
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: 6, replica: 1
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -464.828191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.828191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.682322 (E_RNA)
where:
Base-Base interactions energy: -318.608
where: short stacking energy: -135.508
Base-Backbone interact. energy: -0.270
local terms energy: -146.804222
where:
bonds (distance) C4'-P energy: -28.086
bonds (distance) P-C4' energy: -33.014
flat angles C4'-P-C4' energy: -33.114
flat angles P-C4'-P energy: -22.651
tors. eta vs tors. theta energy: -29.940
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: 10
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -462.527205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.527205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.633264 (E_RNA)
where:
Base-Base interactions energy: -318.762
where: short stacking energy: -119.535
Base-Backbone interact. energy: -0.496
local terms energy: -144.375095
where:
bonds (distance) C4'-P energy: -32.189
bonds (distance) P-C4' energy: -30.418
flat angles C4'-P-C4' energy: -31.948
flat angles P-C4'-P energy: -20.188
tors. eta vs tors. theta energy: -29.632
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: 8, replica: 4
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -438.889422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.889422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.069789 (E_RNA)
where:
Base-Base interactions energy: -309.512
where: short stacking energy: -122.035
Base-Backbone interact. energy: 2.607
local terms energy: -132.165152
where:
bonds (distance) C4'-P energy: -23.914
bonds (distance) P-C4' energy: -31.739
flat angles C4'-P-C4' energy: -31.640
flat angles P-C4'-P energy: -15.356
tors. eta vs tors. theta energy: -29.517
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: 9, replica: 2
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -426.343672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.343672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.617348 (E_RNA)
where:
Base-Base interactions energy: -297.067
where: short stacking energy: -109.830
Base-Backbone interact. energy: 0.343
local terms energy: -129.893471
where:
bonds (distance) C4'-P energy: -21.908
bonds (distance) P-C4' energy: -31.975
flat angles C4'-P-C4' energy: -31.677
flat angles P-C4'-P energy: -15.150
tors. eta vs tors. theta energy: -29.183
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: 8
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -383.274916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.274916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.147361 (E_RNA)
where:
Base-Base interactions energy: -255.142
where: short stacking energy: -98.501
Base-Backbone interact. energy: -0.074
local terms energy: -128.930637
where:
bonds (distance) C4'-P energy: -22.280
bonds (distance) P-C4' energy: -31.913
flat angles C4'-P-C4' energy: -25.440
flat angles P-C4'-P energy: -24.022
tors. eta vs tors. theta energy: -25.275
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: 9
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -564.087853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.087853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.782383 (E_RNA)
where:
Base-Base interactions energy: -402.016
where: short stacking energy: -159.548
Base-Backbone interact. energy: -0.016
local terms energy: -162.749933
where:
bonds (distance) C4'-P energy: -31.552
bonds (distance) P-C4' energy: -31.931
flat angles C4'-P-C4' energy: -35.575
flat angles P-C4'-P energy: -23.254
tors. eta vs tors. theta energy: -40.438
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -531.537323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.537323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.046719 (E_RNA)
where:
Base-Base interactions energy: -355.068
where: short stacking energy: -147.463
Base-Backbone interact. energy: -0.500
local terms energy: -176.479122
where:
bonds (distance) C4'-P energy: -29.744
bonds (distance) P-C4' energy: -41.887
flat angles C4'-P-C4' energy: -37.611
flat angles P-C4'-P energy: -22.288
tors. eta vs tors. theta energy: -44.950
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: 7
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -509.892656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.892656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.006579 (E_RNA)
where:
Base-Base interactions energy: -352.558
where: short stacking energy: -137.903
Base-Backbone interact. energy: -1.147
local terms energy: -157.301311
where:
bonds (distance) C4'-P energy: -38.086
bonds (distance) P-C4' energy: -33.621
flat angles C4'-P-C4' energy: -35.502
flat angles P-C4'-P energy: -14.684
tors. eta vs tors. theta energy: -35.408
Dist. restrs. and SS energy: 1.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -506.389891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.389891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.069613 (E_RNA)
where:
Base-Base interactions energy: -347.859
where: short stacking energy: -144.922
Base-Backbone interact. energy: 0.023
local terms energy: -159.234093
where:
bonds (distance) C4'-P energy: -34.190
bonds (distance) P-C4' energy: -35.137
flat angles C4'-P-C4' energy: -34.940
flat angles P-C4'-P energy: -19.255
tors. eta vs tors. theta energy: -35.712
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: 55
Temperature: 1.100000
Total energy: -487.526433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.526433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.743144 (E_RNA)
where:
Base-Base interactions energy: -337.364
where: short stacking energy: -138.520
Base-Backbone interact. energy: -0.863
local terms energy: -149.516335
where:
bonds (distance) C4'-P energy: -28.533
bonds (distance) P-C4' energy: -33.942
flat angles C4'-P-C4' energy: -35.869
flat angles P-C4'-P energy: -19.185
tors. eta vs tors. theta energy: -31.988
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: 1
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -464.984376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.984376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.596601 (E_RNA)
where:
Base-Base interactions energy: -332.781
where: short stacking energy: -135.014
Base-Backbone interact. energy: -1.803
local terms energy: -131.012104
where:
bonds (distance) C4'-P energy: -26.531
bonds (distance) P-C4' energy: -32.622
flat angles C4'-P-C4' energy: -26.500
flat angles P-C4'-P energy: -16.136
tors. eta vs tors. theta energy: -29.223
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -433.054683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.054683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.685149 (E_RNA)
where:
Base-Base interactions energy: -297.430
where: short stacking energy: -123.312
Base-Backbone interact. energy: -0.929
local terms energy: -135.326509
where:
bonds (distance) C4'-P energy: -27.335
bonds (distance) P-C4' energy: -32.196
flat angles C4'-P-C4' energy: -24.795
flat angles P-C4'-P energy: -19.904
tors. eta vs tors. theta energy: -31.096
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -433.917165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.917165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.246944 (E_RNA)
where:
Base-Base interactions energy: -293.655
where: short stacking energy: -107.362
Base-Backbone interact. energy: -1.049
local terms energy: -140.543366
where:
bonds (distance) C4'-P energy: -31.559
bonds (distance) P-C4' energy: -32.974
flat angles C4'-P-C4' energy: -27.809
flat angles P-C4'-P energy: -20.959
tors. eta vs tors. theta energy: -27.242
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: 9, replica: 4
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -420.388943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.388943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.566681 (E_RNA)
where:
Base-Base interactions energy: -292.599
where: short stacking energy: -114.508
Base-Backbone interact. energy: -0.547
local terms energy: -127.420430
where:
bonds (distance) C4'-P energy: -28.793
bonds (distance) P-C4' energy: -29.895
flat angles C4'-P-C4' energy: -25.764
flat angles P-C4'-P energy: -9.658
tors. eta vs tors. theta energy: -33.311
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: 8
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -355.741921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.741921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.183524 (E_RNA)
where:
Base-Base interactions energy: -240.767
where: short stacking energy: -86.587
Base-Backbone interact. energy: 0.020
local terms energy: -118.436039
where:
bonds (distance) C4'-P energy: -27.035
bonds (distance) P-C4' energy: -25.732
flat angles C4'-P-C4' energy: -32.646
flat angles P-C4'-P energy: -15.245
tors. eta vs tors. theta energy: -17.778
Dist. restrs. and SS energy: 3.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -535.156167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.156167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.380820 (E_RNA)
where:
Base-Base interactions energy: -360.852
where: short stacking energy: -148.560
Base-Backbone interact. energy: -0.672
local terms energy: -173.856745
where:
bonds (distance) C4'-P energy: -35.212
bonds (distance) P-C4' energy: -37.747
flat angles C4'-P-C4' energy: -36.560
flat angles P-C4'-P energy: -22.271
tors. eta vs tors. theta energy: -42.066
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: 9
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -558.112741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.112741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.355799 (E_RNA)
where:
Base-Base interactions energy: -399.402
where: short stacking energy: -147.165
Base-Backbone interact. energy: -1.760
local terms energy: -158.194468
where:
bonds (distance) C4'-P energy: -33.532
bonds (distance) P-C4' energy: -30.759
flat angles C4'-P-C4' energy: -32.968
flat angles P-C4'-P energy: -20.099
tors. eta vs tors. theta energy: -40.835
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: 3, replica: 5
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -521.721387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.721387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.124273 (E_RNA)
where:
Base-Base interactions energy: -357.355
where: short stacking energy: -142.628
Base-Backbone interact. energy: -1.424
local terms energy: -163.345087
where:
bonds (distance) C4'-P energy: -37.056
bonds (distance) P-C4' energy: -30.840
flat angles C4'-P-C4' energy: -35.504
flat angles P-C4'-P energy: -19.295
tors. eta vs tors. theta energy: -40.651
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: 4, replica: 7
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -495.289706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.289706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.029980 (E_RNA)
where:
Base-Base interactions energy: -337.940
where: short stacking energy: -145.909
Base-Backbone interact. energy: -0.639
local terms energy: -157.450519
where:
bonds (distance) C4'-P energy: -30.324
bonds (distance) P-C4' energy: -33.129
flat angles C4'-P-C4' energy: -35.199
flat angles P-C4'-P energy: -18.183
tors. eta vs tors. theta energy: -40.615
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: 3
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -481.859449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.859449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.038084 (E_RNA)
where:
Base-Base interactions energy: -337.127
where: short stacking energy: -149.044
Base-Backbone interact. energy: -1.031
local terms energy: -143.879351
where:
bonds (distance) C4'-P energy: -25.971
bonds (distance) P-C4' energy: -33.093
flat angles C4'-P-C4' energy: -28.443
flat angles P-C4'-P energy: -17.562
tors. eta vs tors. theta energy: -38.810
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: 6, replica: 1
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -475.690163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.690163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.899841 (E_RNA)
where:
Base-Base interactions energy: -323.055
where: short stacking energy: -136.046
Base-Backbone interact. energy: -0.224
local terms energy: -152.621057
where:
bonds (distance) C4'-P energy: -28.034
bonds (distance) P-C4' energy: -30.585
flat angles C4'-P-C4' energy: -31.124
flat angles P-C4'-P energy: -23.429
tors. eta vs tors. theta energy: -39.448
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: 7, replica: 2
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -451.891225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.891225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.434334 (E_RNA)
where:
Base-Base interactions energy: -309.190
where: short stacking energy: -107.416
Base-Backbone interact. energy: -0.954
local terms energy: -142.290831
where:
bonds (distance) C4'-P energy: -28.179
bonds (distance) P-C4' energy: -22.627
flat angles C4'-P-C4' energy: -30.477
flat angles P-C4'-P energy: -24.386
tors. eta vs tors. theta energy: -36.622
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: 8, replica: 10
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -396.739425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.739425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.514603 (E_RNA)
where:
Base-Base interactions energy: -268.655
where: short stacking energy: -103.601
Base-Backbone interact. energy: -1.925
local terms energy: -126.935054
where:
bonds (distance) C4'-P energy: -34.762
bonds (distance) P-C4' energy: -25.184
flat angles C4'-P-C4' energy: -28.650
flat angles P-C4'-P energy: -12.106
tors. eta vs tors. theta energy: -26.233
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: 56
Temperature: 1.300000
Total energy: -418.729398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.729398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.771617 (E_RNA)
where:
Base-Base interactions energy: -306.152
where: short stacking energy: -117.447
Base-Backbone interact. energy: 5.410
local terms energy: -118.029342
where:
bonds (distance) C4'-P energy: -19.175
bonds (distance) P-C4' energy: -26.187
flat angles C4'-P-C4' energy: -30.929
flat angles P-C4'-P energy: -17.904
tors. eta vs tors. theta energy: -23.834
Dist. restrs. and SS energy: 0.042 (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: 8
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -357.995548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.995548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.258495 (E_RNA)
where:
Base-Base interactions energy: -246.442
where: short stacking energy: -88.966
Base-Backbone interact. energy: 0.696
local terms energy: -119.512338
where:
bonds (distance) C4'-P energy: -25.911
bonds (distance) P-C4' energy: -29.513
flat angles C4'-P-C4' energy: -28.522
flat angles P-C4'-P energy: -11.563
tors. eta vs tors. theta energy: -24.005
Dist. restrs. and SS energy: 7.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -551.869214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.869214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.078866 (E_RNA)
where:
Base-Base interactions energy: -383.085
where: short stacking energy: -163.105
Base-Backbone interact. energy: -0.987
local terms energy: -168.006091
where:
bonds (distance) C4'-P energy: -30.792
bonds (distance) P-C4' energy: -31.505
flat angles C4'-P-C4' energy: -36.361
flat angles P-C4'-P energy: -20.409
tors. eta vs tors. theta energy: -48.939
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -560.851433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.851433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.960194 (E_RNA)
where:
Base-Base interactions energy: -396.273
where: short stacking energy: -152.144
Base-Backbone interact. energy: -0.491
local terms energy: -164.196174
where:
bonds (distance) C4'-P energy: -33.449
bonds (distance) P-C4' energy: -34.935
flat angles C4'-P-C4' energy: -33.022
flat angles P-C4'-P energy: -25.781
tors. eta vs tors. theta energy: -37.009
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: 57
Temperature: 1.000000
Total energy: -523.426950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.426950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.758393 (E_RNA)
where:
Base-Base interactions energy: -367.615
where: short stacking energy: -147.832
Base-Backbone interact. energy: 1.711
local terms energy: -157.854268
where:
bonds (distance) C4'-P energy: -31.004
bonds (distance) P-C4' energy: -30.316
flat angles C4'-P-C4' energy: -36.355
flat angles P-C4'-P energy: -22.369
tors. eta vs tors. theta energy: -37.811
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -501.431992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.431992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.698970 (E_RNA)
where:
Base-Base interactions energy: -346.618
where: short stacking energy: -138.627
Base-Backbone interact. energy: -1.209
local terms energy: -153.871715
where:
bonds (distance) C4'-P energy: -26.523
bonds (distance) P-C4' energy: -38.076
flat angles C4'-P-C4' energy: -24.426
flat angles P-C4'-P energy: -18.929
tors. eta vs tors. theta energy: -45.918
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: 5, replica: 7
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -494.134704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.134704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.519234 (E_RNA)
where:
Base-Base interactions energy: -347.097
where: short stacking energy: -135.527
Base-Backbone interact. energy: -1.083
local terms energy: -146.339618
where:
bonds (distance) C4'-P energy: -21.815
bonds (distance) P-C4' energy: -34.663
flat angles C4'-P-C4' energy: -34.745
flat angles P-C4'-P energy: -23.033
tors. eta vs tors. theta energy: -32.084
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: 1
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -449.418678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.418678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.001300 (E_RNA)
where:
Base-Base interactions energy: -302.922
where: short stacking energy: -127.879
Base-Backbone interact. energy: 1.483
local terms energy: -148.562198
where:
bonds (distance) C4'-P energy: -34.977
bonds (distance) P-C4' energy: -30.048
flat angles C4'-P-C4' energy: -23.194
flat angles P-C4'-P energy: -21.609
tors. eta vs tors. theta energy: -38.735
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: 2
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -444.222291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.222291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.616266 (E_RNA)
where:
Base-Base interactions energy: -303.264
where: short stacking energy: -120.660
Base-Backbone interact. energy: -1.187
local terms energy: -141.164880
where:
bonds (distance) C4'-P energy: -31.029
bonds (distance) P-C4' energy: -30.345
flat angles C4'-P-C4' energy: -25.662
flat angles P-C4'-P energy: -21.257
tors. eta vs tors. theta energy: -32.871
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: 8, replica: 4
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -423.950115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.950115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.134022 (E_RNA)
where:
Base-Base interactions energy: -293.819
where: short stacking energy: -109.925
Base-Backbone interact. energy: -0.450
local terms energy: -129.865025
where:
bonds (distance) C4'-P energy: -21.660
bonds (distance) P-C4' energy: -27.692
flat angles C4'-P-C4' energy: -35.334
flat angles P-C4'-P energy: -20.621
tors. eta vs tors. theta energy: -24.558
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: 9, replica: 10
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -414.082541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.082541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.554077 (E_RNA)
where:
Base-Base interactions energy: -286.540
where: short stacking energy: -115.100
Base-Backbone interact. energy: -0.362
local terms energy: -127.651883
where:
bonds (distance) C4'-P energy: -28.968
bonds (distance) P-C4' energy: -25.940
flat angles C4'-P-C4' energy: -28.068
flat angles P-C4'-P energy: -15.877
tors. eta vs tors. theta energy: -28.799
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -380.282566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.282566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.918417 (E_RNA)
where:
Base-Base interactions energy: -257.365
where: short stacking energy: -114.472
Base-Backbone interact. energy: 1.956
local terms energy: -126.509624
where:
bonds (distance) C4'-P energy: -24.104
bonds (distance) P-C4' energy: -26.417
flat angles C4'-P-C4' energy: -29.179
flat angles P-C4'-P energy: -13.993
tors. eta vs tors. theta energy: -32.817
Dist. restrs. and SS energy: 1.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -546.798185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.798185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.858423 (E_RNA)
where:
Base-Base interactions energy: -372.245
where: short stacking energy: -151.693
Base-Backbone interact. energy: -0.589
local terms energy: -174.024701
where:
bonds (distance) C4'-P energy: -29.947
bonds (distance) P-C4' energy: -30.174
flat angles C4'-P-C4' energy: -39.207
flat angles P-C4'-P energy: -29.015
tors. eta vs tors. theta energy: -45.681
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -546.817830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.817830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.981167 (E_RNA)
where:
Base-Base interactions energy: -391.208
where: short stacking energy: -139.464
Base-Backbone interact. energy: 0.830
local terms energy: -156.603876
where:
bonds (distance) C4'-P energy: -32.848
bonds (distance) P-C4' energy: -36.832
flat angles C4'-P-C4' energy: -29.855
flat angles P-C4'-P energy: -20.843
tors. eta vs tors. theta energy: -36.227
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -505.371464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.371464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.739823 (E_RNA)
where:
Base-Base interactions energy: -349.536
where: short stacking energy: -144.519
Base-Backbone interact. energy: -1.804
local terms energy: -154.400407
where:
bonds (distance) C4'-P energy: -37.923
bonds (distance) P-C4' energy: -29.371
flat angles C4'-P-C4' energy: -31.958
flat angles P-C4'-P energy: -18.039
tors. eta vs tors. theta energy: -37.110
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -489.423774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.423774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.598963 (E_RNA)
where:
Base-Base interactions energy: -332.930
where: short stacking energy: -145.731
Base-Backbone interact. energy: -0.035
local terms energy: -156.634437
where:
bonds (distance) C4'-P energy: -24.367
bonds (distance) P-C4' energy: -33.691
flat angles C4'-P-C4' energy: -35.301
flat angles P-C4'-P energy: -20.584
tors. eta vs tors. theta energy: -42.691
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: 5, replica: 7
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -499.036140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.036140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.525845 (E_RNA)
where:
Base-Base interactions energy: -347.612
where: short stacking energy: -135.676
Base-Backbone interact. energy: -1.291
local terms energy: -150.623041
where:
bonds (distance) C4'-P energy: -22.677
bonds (distance) P-C4' energy: -32.806
flat angles C4'-P-C4' energy: -29.550
flat angles P-C4'-P energy: -26.798
tors. eta vs tors. theta energy: -38.793
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: 1
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -465.849606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.849606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.475752 (E_RNA)
where:
Base-Base interactions energy: -325.058
where: short stacking energy: -128.757
Base-Backbone interact. energy: -0.810
local terms energy: -140.608299
where:
bonds (distance) C4'-P energy: -21.070
bonds (distance) P-C4' energy: -32.567
flat angles C4'-P-C4' energy: -32.837
flat angles P-C4'-P energy: -21.748
tors. eta vs tors. theta energy: -32.388
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: 2
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -437.295896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.295896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.787248 (E_RNA)
where:
Base-Base interactions energy: -302.822
where: short stacking energy: -111.936
Base-Backbone interact. energy: -0.892
local terms energy: -136.073474
where:
bonds (distance) C4'-P energy: -32.278
bonds (distance) P-C4' energy: -24.767
flat angles C4'-P-C4' energy: -34.418
flat angles P-C4'-P energy: -12.768
tors. eta vs tors. theta energy: -31.841
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: 8, replica: 4
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -414.497384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.497384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.049127 (E_RNA)
where:
Base-Base interactions energy: -288.233
where: short stacking energy: -113.906
Base-Backbone interact. energy: -1.267
local terms energy: -125.549743
where:
bonds (distance) C4'-P energy: -22.257
bonds (distance) P-C4' energy: -24.148
flat angles C4'-P-C4' energy: -34.972
flat angles P-C4'-P energy: -15.139
tors. eta vs tors. theta energy: -29.034
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: 10
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -423.653370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.653370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.808493 (E_RNA)
where:
Base-Base interactions energy: -287.988
where: short stacking energy: -109.925
Base-Backbone interact. energy: -0.553
local terms energy: -135.267630
where:
bonds (distance) C4'-P energy: -26.997
bonds (distance) P-C4' energy: -22.997
flat angles C4'-P-C4' energy: -32.543
flat angles P-C4'-P energy: -19.391
tors. eta vs tors. theta energy: -33.340
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -336.197890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.197890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.043443 (E_RNA)
where:
Base-Base interactions energy: -222.537
where: short stacking energy: -82.760
Base-Backbone interact. energy: -1.480
local terms energy: -115.026633
where:
bonds (distance) C4'-P energy: -23.968
bonds (distance) P-C4' energy: -29.025
flat angles C4'-P-C4' energy: -31.847
flat angles P-C4'-P energy: -14.879
tors. eta vs tors. theta energy: -15.309
Dist. restrs. and SS energy: 2.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -541.928407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.928407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.170329 (E_RNA)
where:
Base-Base interactions energy: -369.982
where: short stacking energy: -155.333
Base-Backbone interact. energy: -1.060
local terms energy: -171.128309
where:
bonds (distance) C4'-P energy: -33.483
bonds (distance) P-C4' energy: -29.743
flat angles C4'-P-C4' energy: -35.651
flat angles P-C4'-P energy: -24.246
tors. eta vs tors. theta energy: -48.005
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -548.848729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.848729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.369642 (E_RNA)
where:
Base-Base interactions energy: -397.464
where: short stacking energy: -151.081
Base-Backbone interact. energy: -1.217
local terms energy: -150.688617
where:
bonds (distance) C4'-P energy: -34.402
bonds (distance) P-C4' energy: -28.441
flat angles C4'-P-C4' energy: -31.634
flat angles P-C4'-P energy: -17.204
tors. eta vs tors. theta energy: -39.009
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: 5
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -522.685921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.685921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.170834 (E_RNA)
where:
Base-Base interactions energy: -362.589
where: short stacking energy: -148.113
Base-Backbone interact. energy: -0.746
local terms energy: -159.836034
where:
bonds (distance) C4'-P energy: -34.224
bonds (distance) P-C4' energy: -34.648
flat angles C4'-P-C4' energy: -34.143
flat angles P-C4'-P energy: -17.426
tors. eta vs tors. theta energy: -39.396
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: 4, replica: 7
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -515.675568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.675568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.086748 (E_RNA)
where:
Base-Base interactions energy: -350.447
where: short stacking energy: -144.940
Base-Backbone interact. energy: -1.779
local terms energy: -163.861030
where:
bonds (distance) C4'-P energy: -28.034
bonds (distance) P-C4' energy: -34.252
flat angles C4'-P-C4' energy: -36.558
flat angles P-C4'-P energy: -23.242
tors. eta vs tors. theta energy: -41.775
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: 3
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -453.946209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.946209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.221404 (E_RNA)
where:
Base-Base interactions energy: -300.695
where: short stacking energy: -122.050
Base-Backbone interact. energy: -0.296
local terms energy: -153.229823
where:
bonds (distance) C4'-P energy: -36.314
bonds (distance) P-C4' energy: -28.979
flat angles C4'-P-C4' energy: -37.593
flat angles P-C4'-P energy: -19.275
tors. eta vs tors. theta energy: -31.070
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: 1
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -494.243462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.243462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.903226 (E_RNA)
where:
Base-Base interactions energy: -344.358
where: short stacking energy: -133.282
Base-Backbone interact. energy: -0.439
local terms energy: -150.105990
where:
bonds (distance) C4'-P energy: -31.620
bonds (distance) P-C4' energy: -32.491
flat angles C4'-P-C4' energy: -31.739
flat angles P-C4'-P energy: -22.278
tors. eta vs tors. theta energy: -31.978
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: 2
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -455.933525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.933525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.582241 (E_RNA)
where:
Base-Base interactions energy: -302.371
where: short stacking energy: -125.498
Base-Backbone interact. energy: -0.523
local terms energy: -153.687974
where:
bonds (distance) C4'-P energy: -29.924
bonds (distance) P-C4' energy: -33.107
flat angles C4'-P-C4' energy: -32.182
flat angles P-C4'-P energy: -20.136
tors. eta vs tors. theta energy: -38.339
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -416.963494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.963494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.263874 (E_RNA)
where:
Base-Base interactions energy: -298.385
where: short stacking energy: -113.346
Base-Backbone interact. energy: -2.410
local terms energy: -116.469509
where:
bonds (distance) C4'-P energy: -19.150
bonds (distance) P-C4' energy: -24.793
flat angles C4'-P-C4' energy: -27.229
flat angles P-C4'-P energy: -19.269
tors. eta vs tors. theta energy: -26.028
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -414.268741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.268741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.562079 (E_RNA)
where:
Base-Base interactions energy: -286.319
where: short stacking energy: -110.984
Base-Backbone interact. energy: -0.373
local terms energy: -127.869858
where:
bonds (distance) C4'-P energy: -28.682
bonds (distance) P-C4' energy: -22.512
flat angles C4'-P-C4' energy: -31.637
flat angles P-C4'-P energy: -16.869
tors. eta vs tors. theta energy: -28.170
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: 8
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -390.174787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.174787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.636625 (E_RNA)
where:
Base-Base interactions energy: -267.601
where: short stacking energy: -100.158
Base-Backbone interact. energy: -0.491
local terms energy: -123.544952
where:
bonds (distance) C4'-P energy: -27.077
bonds (distance) P-C4' energy: -35.116
flat angles C4'-P-C4' energy: -25.522
flat angles P-C4'-P energy: -14.511
tors. eta vs tors. theta energy: -21.319
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: 60
Temperature: 0.900000
Total energy: -565.342001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.342001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.602701 (E_RNA)
where:
Base-Base interactions energy: -396.446
where: short stacking energy: -155.492
Base-Backbone interact. energy: -0.117
local terms energy: -169.039704
where:
bonds (distance) C4'-P energy: -37.601
bonds (distance) P-C4' energy: -31.729
flat angles C4'-P-C4' energy: -38.385
flat angles P-C4'-P energy: -23.247
tors. eta vs tors. theta energy: -38.077
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: 2, replica: 6
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -529.339286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.339286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.836723 (E_RNA)
where:
Base-Base interactions energy: -365.560
where: short stacking energy: -147.864
Base-Backbone interact. energy: -0.147
local terms energy: -164.130301
where:
bonds (distance) C4'-P energy: -35.460
bonds (distance) P-C4' energy: -33.224
flat angles C4'-P-C4' energy: -34.844
flat angles P-C4'-P energy: -18.672
tors. eta vs tors. theta energy: -41.930
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: 7
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -523.527475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.527475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.575676 (E_RNA)
where:
Base-Base interactions energy: -364.656
where: short stacking energy: -149.310
Base-Backbone interact. energy: 3.129
local terms energy: -163.048915
where:
bonds (distance) C4'-P energy: -31.260
bonds (distance) P-C4' energy: -30.729
flat angles C4'-P-C4' energy: -35.461
flat angles P-C4'-P energy: -23.243
tors. eta vs tors. theta energy: -42.357
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: 60
Temperature: 1.050000
Total energy: -515.343579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.343579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.084880 (E_RNA)
where:
Base-Base interactions energy: -359.367
where: short stacking energy: -138.932
Base-Backbone interact. energy: 1.953
local terms energy: -158.670908
where:
bonds (distance) C4'-P energy: -33.337
bonds (distance) P-C4' energy: -37.041
flat angles C4'-P-C4' energy: -31.070
flat angles P-C4'-P energy: -18.713
tors. eta vs tors. theta energy: -38.510
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: 5, replica: 1
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -480.946716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.946716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.330536 (E_RNA)
where:
Base-Base interactions energy: -320.706
where: short stacking energy: -139.210
Base-Backbone interact. energy: -0.753
local terms energy: -159.870907
where:
bonds (distance) C4'-P energy: -34.053
bonds (distance) P-C4' energy: -31.235
flat angles C4'-P-C4' energy: -32.879
flat angles P-C4'-P energy: -23.954
tors. eta vs tors. theta energy: -37.749
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -500.565046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.565046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.508124 (E_RNA)
where:
Base-Base interactions energy: -342.084
where: short stacking energy: -154.980
Base-Backbone interact. energy: -0.937
local terms energy: -158.487424
where:
bonds (distance) C4'-P energy: -26.136
bonds (distance) P-C4' energy: -28.758
flat angles C4'-P-C4' energy: -35.791
flat angles P-C4'-P energy: -22.575
tors. eta vs tors. theta energy: -45.228
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: 2
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -445.395562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.395562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.944970 (E_RNA)
where:
Base-Base interactions energy: -294.704
where: short stacking energy: -123.772
Base-Backbone interact. energy: -0.880
local terms energy: -150.361186
where:
bonds (distance) C4'-P energy: -29.222
bonds (distance) P-C4' energy: -29.126
flat angles C4'-P-C4' energy: -32.978
flat angles P-C4'-P energy: -19.616
tors. eta vs tors. theta energy: -39.420
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: 8, replica: 4
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -415.905018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.905018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.266279 (E_RNA)
where:
Base-Base interactions energy: -295.757
where: short stacking energy: -107.261
Base-Backbone interact. energy: -1.666
local terms energy: -118.842803
where:
bonds (distance) C4'-P energy: -22.923
bonds (distance) P-C4' energy: -26.330
flat angles C4'-P-C4' energy: -29.938
flat angles P-C4'-P energy: -15.256
tors. eta vs tors. theta energy: -24.396
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: 8
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -415.343808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.343808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.565493 (E_RNA)
where:
Base-Base interactions energy: -287.171
where: short stacking energy: -108.223
Base-Backbone interact. energy: -0.924
local terms energy: -127.470501
where:
bonds (distance) C4'-P energy: -34.726
bonds (distance) P-C4' energy: -17.307
flat angles C4'-P-C4' energy: -28.317
flat angles P-C4'-P energy: -18.400
tors. eta vs tors. theta energy: -28.720
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -390.227522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.227522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.439121 (E_RNA)
where:
Base-Base interactions energy: -272.629
where: short stacking energy: -107.218
Base-Backbone interact. energy: -2.779
local terms energy: -116.031152
where:
bonds (distance) C4'-P energy: -23.207
bonds (distance) P-C4' energy: -19.475
flat angles C4'-P-C4' energy: -31.706
flat angles P-C4'-P energy: -25.054
tors. eta vs tors. theta energy: -16.588
Dist. restrs. and SS energy: 1.212 (S_DIST_RNA)
chem. 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: -567.202219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.202219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.479283 (E_RNA)
where:
Base-Base interactions energy: -404.610
where: short stacking energy: -154.163
Base-Backbone interact. energy: -1.048
local terms energy: -161.821443
where:
bonds (distance) C4'-P energy: -31.851
bonds (distance) P-C4' energy: -31.744
flat angles C4'-P-C4' energy: -38.169
flat angles P-C4'-P energy: -21.813
tors. eta vs tors. theta energy: -38.244
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: 2, replica: 7
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -537.930606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.930606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.902988 (E_RNA)
where:
Base-Base interactions energy: -376.502
where: short stacking energy: -152.669
Base-Backbone interact. energy: 0.601
local terms energy: -163.002485
where:
bonds (distance) C4'-P energy: -29.563
bonds (distance) P-C4' energy: -34.788
flat angles C4'-P-C4' energy: -34.073
flat angles P-C4'-P energy: -19.241
tors. eta vs tors. theta energy: -45.338
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -526.652521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.652521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.185550 (E_RNA)
where:
Base-Base interactions energy: -350.546
where: short stacking energy: -146.626
Base-Backbone interact. energy: -1.834
local terms energy: -174.806197
where:
bonds (distance) C4'-P energy: -31.982
bonds (distance) P-C4' energy: -35.121
flat angles C4'-P-C4' energy: -38.360
flat angles P-C4'-P energy: -25.788
tors. eta vs tors. theta energy: -43.555
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: 61
Temperature: 1.050000
Total energy: -504.897531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.897531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.390716 (E_RNA)
where:
Base-Base interactions energy: -345.558
where: short stacking energy: -134.529
Base-Backbone interact. energy: 0.694
local terms energy: -160.526707
where:
bonds (distance) C4'-P energy: -32.900
bonds (distance) P-C4' energy: -37.487
flat angles C4'-P-C4' energy: -35.509
flat angles P-C4'-P energy: -18.705
tors. eta vs tors. theta energy: -35.925
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -483.113261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.113261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.968528 (E_RNA)
where:
Base-Base interactions energy: -328.670
where: short stacking energy: -142.167
Base-Backbone interact. energy: -1.757
local terms energy: -153.541117
where:
bonds (distance) C4'-P energy: -33.193
bonds (distance) P-C4' energy: -32.852
flat angles C4'-P-C4' energy: -36.307
flat angles P-C4'-P energy: -18.461
tors. eta vs tors. theta energy: -32.728
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -459.810461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.810461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.376877 (E_RNA)
where:
Base-Base interactions energy: -319.330
where: short stacking energy: -127.133
Base-Backbone interact. energy: -0.848
local terms energy: -140.197895
where:
bonds (distance) C4'-P energy: -20.155
bonds (distance) P-C4' energy: -36.972
flat angles C4'-P-C4' energy: -22.524
flat angles P-C4'-P energy: -25.457
tors. eta vs tors. theta energy: -35.089
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: 7, replica: 2
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -455.327791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.327791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.460113 (E_RNA)
where:
Base-Base interactions energy: -323.707
where: short stacking energy: -121.738
Base-Backbone interact. energy: 4.899
local terms energy: -136.652060
where:
bonds (distance) C4'-P energy: -26.043
bonds (distance) P-C4' energy: -31.942
flat angles C4'-P-C4' energy: -35.169
flat angles P-C4'-P energy: -18.854
tors. eta vs tors. theta energy: -24.644
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: 8, replica: 8
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -414.720771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.720771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.742685 (E_RNA)
where:
Base-Base interactions energy: -279.981
where: short stacking energy: -116.070
Base-Backbone interact. energy: 0.243
local terms energy: -136.004780
where:
bonds (distance) C4'-P energy: -30.059
bonds (distance) P-C4' energy: -29.123
flat angles C4'-P-C4' energy: -28.101
flat angles P-C4'-P energy: -18.740
tors. eta vs tors. theta energy: -29.982
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -402.379851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.379851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.181661 (E_RNA)
where:
Base-Base interactions energy: -278.090
where: short stacking energy: -98.325
Base-Backbone interact. energy: 0.101
local terms energy: -125.192606
where:
bonds (distance) C4'-P energy: -26.553
bonds (distance) P-C4' energy: -28.902
flat angles C4'-P-C4' energy: -19.822
flat angles P-C4'-P energy: -24.693
tors. eta vs tors. theta energy: -25.223
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: 10, replica: 10
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -407.337131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.337131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.611510 (E_RNA)
where:
Base-Base interactions energy: -280.887
where: short stacking energy: -110.617
Base-Backbone interact. energy: -1.005
local terms energy: -125.719472
where:
bonds (distance) C4'-P energy: -28.173
bonds (distance) P-C4' energy: -28.126
flat angles C4'-P-C4' energy: -26.841
flat angles P-C4'-P energy: -17.716
tors. eta vs tors. theta energy: -24.863
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -579.708667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.708667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.984906 (E_RNA)
where:
Base-Base interactions energy: -418.074
where: short stacking energy: -150.648
Base-Backbone interact. energy: 0.889
local terms energy: -162.799846
where:
bonds (distance) C4'-P energy: -26.180
bonds (distance) P-C4' energy: -33.692
flat angles C4'-P-C4' energy: -40.971
flat angles P-C4'-P energy: -24.631
tors. eta vs tors. theta energy: -37.326
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -530.030757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.030757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.654924 (E_RNA)
where:
Base-Base interactions energy: -364.456
where: short stacking energy: -143.618
Base-Backbone interact. energy: -0.663
local terms energy: -165.536430
where:
bonds (distance) C4'-P energy: -30.335
bonds (distance) P-C4' energy: -35.482
flat angles C4'-P-C4' energy: -36.613
flat angles P-C4'-P energy: -19.336
tors. eta vs tors. theta energy: -43.771
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -522.384547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.384547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.512442 (E_RNA)
where:
Base-Base interactions energy: -376.237
where: short stacking energy: -133.600
Base-Backbone interact. energy: -2.031
local terms energy: -144.244487
where:
bonds (distance) C4'-P energy: -18.159
bonds (distance) P-C4' energy: -33.420
flat angles C4'-P-C4' energy: -38.348
flat angles P-C4'-P energy: -22.695
tors. eta vs tors. theta energy: -31.623
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -512.087437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.087437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.185550 (E_RNA)
where:
Base-Base interactions energy: -354.469
where: short stacking energy: -150.381
Base-Backbone interact. energy: 2.595
local terms energy: -160.311928
where:
bonds (distance) C4'-P energy: -29.496
bonds (distance) P-C4' energy: -33.619
flat angles C4'-P-C4' energy: -32.548
flat angles P-C4'-P energy: -25.447
tors. eta vs tors. theta energy: -39.202
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: 5, replica: 3
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -474.117692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.117692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.291754 (E_RNA)
where:
Base-Base interactions energy: -324.221
where: short stacking energy: -125.897
Base-Backbone interact. energy: -0.598
local terms energy: -149.472533
where:
bonds (distance) C4'-P energy: -29.619
bonds (distance) P-C4' energy: -31.979
flat angles C4'-P-C4' energy: -33.287
flat angles P-C4'-P energy: -23.004
tors. eta vs tors. theta energy: -31.584
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -470.166889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.166889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.827562 (E_RNA)
where:
Base-Base interactions energy: -314.982
where: short stacking energy: -112.176
Base-Backbone interact. energy: -1.863
local terms energy: -153.981829
where:
bonds (distance) C4'-P energy: -25.309
bonds (distance) P-C4' energy: -34.607
flat angles C4'-P-C4' energy: -37.194
flat angles P-C4'-P energy: -24.822
tors. eta vs tors. theta energy: -32.049
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: 2
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -456.328623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.328623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.743710 (E_RNA)
where:
Base-Base interactions energy: -319.997
where: short stacking energy: -130.086
Base-Backbone interact. energy: 0.038
local terms energy: -136.785585
where:
bonds (distance) C4'-P energy: -18.225
bonds (distance) P-C4' energy: -31.236
flat angles C4'-P-C4' energy: -37.814
flat angles P-C4'-P energy: -20.091
tors. eta vs tors. theta energy: -29.419
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -438.361899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.361899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.188335 (E_RNA)
where:
Base-Base interactions energy: -302.245
where: short stacking energy: -116.982
Base-Backbone interact. energy: 0.816
local terms energy: -137.759526
where:
bonds (distance) C4'-P energy: -22.771
bonds (distance) P-C4' energy: -29.839
flat angles C4'-P-C4' energy: -31.607
flat angles P-C4'-P energy: -24.012
tors. eta vs tors. theta energy: -29.532
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: 4
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -412.248629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.248629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.952967 (E_RNA)
where:
Base-Base interactions energy: -289.020
where: short stacking energy: -108.624
Base-Backbone interact. energy: 0.643
local terms energy: -124.576316
where:
bonds (distance) C4'-P energy: -18.498
bonds (distance) P-C4' energy: -26.865
flat angles C4'-P-C4' energy: -25.266
flat angles P-C4'-P energy: -23.053
tors. eta vs tors. theta energy: -30.895
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -407.104967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.104967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.147010 (E_RNA)
where:
Base-Base interactions energy: -284.409
where: short stacking energy: -106.669
Base-Backbone interact. energy: -0.566
local terms energy: -122.171765
where:
bonds (distance) C4'-P energy: -23.237
bonds (distance) P-C4' energy: -25.777
flat angles C4'-P-C4' energy: -32.191
flat angles P-C4'-P energy: -20.959
tors. eta vs tors. theta energy: -20.008
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -561.242808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.242808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.703943 (E_RNA)
where:
Base-Base interactions energy: -397.911
where: short stacking energy: -166.194
Base-Backbone interact. energy: 0.224
local terms energy: -164.016193
where:
bonds (distance) C4'-P energy: -27.384
bonds (distance) P-C4' energy: -32.926
flat angles C4'-P-C4' energy: -40.203
flat angles P-C4'-P energy: -26.188
tors. eta vs tors. theta energy: -37.316
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: 5
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -537.833127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.833127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.903003 (E_RNA)
where:
Base-Base interactions energy: -376.098
where: short stacking energy: -146.033
Base-Backbone interact. energy: -1.748
local terms energy: -160.056753
where:
bonds (distance) C4'-P energy: -29.292
bonds (distance) P-C4' energy: -34.185
flat angles C4'-P-C4' energy: -37.552
flat angles P-C4'-P energy: -23.357
tors. eta vs tors. theta energy: -35.672
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -506.767319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.767319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.111470 (E_RNA)
where:
Base-Base interactions energy: -342.588
where: short stacking energy: -143.692
Base-Backbone interact. energy: 1.606
local terms energy: -166.130083
where:
bonds (distance) C4'-P energy: -30.945
bonds (distance) P-C4' energy: -34.422
flat angles C4'-P-C4' energy: -32.972
flat angles P-C4'-P energy: -21.407
tors. eta vs tors. theta energy: -46.384
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -503.538379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.538379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.672571 (E_RNA)
where:
Base-Base interactions energy: -346.410
where: short stacking energy: -140.962
Base-Backbone interact. energy: -1.447
local terms energy: -155.815080
where:
bonds (distance) C4'-P energy: -28.080
bonds (distance) P-C4' energy: -30.870
flat angles C4'-P-C4' energy: -38.671
flat angles P-C4'-P energy: -21.523
tors. eta vs tors. theta energy: -36.671
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -487.919419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.919419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.359140 (E_RNA)
where:
Base-Base interactions energy: -333.722
where: short stacking energy: -143.714
Base-Backbone interact. energy: -0.692
local terms energy: -153.944864
where:
bonds (distance) C4'-P energy: -30.189
bonds (distance) P-C4' energy: -32.341
flat angles C4'-P-C4' energy: -32.103
flat angles P-C4'-P energy: -18.757
tors. eta vs tors. theta energy: -40.555
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -449.802253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.802253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.105279 (E_RNA)
where:
Base-Base interactions energy: -309.137
where: short stacking energy: -124.906
Base-Backbone interact. energy: -0.662
local terms energy: -140.306829
where:
bonds (distance) C4'-P energy: -29.936
bonds (distance) P-C4' energy: -32.577
flat angles C4'-P-C4' energy: -25.356
flat angles P-C4'-P energy: -18.507
tors. eta vs tors. theta energy: -33.931
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: 2
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -446.676149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.676149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.591457 (E_RNA)
where:
Base-Base interactions energy: -314.286
where: short stacking energy: -115.075
Base-Backbone interact. energy: -0.141
local terms energy: -133.164018
where:
bonds (distance) C4'-P energy: -23.131
bonds (distance) P-C4' energy: -25.120
flat angles C4'-P-C4' energy: -34.820
flat angles P-C4'-P energy: -18.681
tors. eta vs tors. theta energy: -31.413
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: 63
Temperature: 1.250000
Total energy: -432.099335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.099335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.547942 (E_RNA)
where:
Base-Base interactions energy: -298.418
where: short stacking energy: -112.038
Base-Backbone interact. energy: -0.868
local terms energy: -133.262732
where:
bonds (distance) C4'-P energy: -29.457
bonds (distance) P-C4' energy: -25.156
flat angles C4'-P-C4' energy: -27.784
flat angles P-C4'-P energy: -19.891
tors. eta vs tors. theta energy: -30.975
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -430.822402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.822402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.214925 (E_RNA)
where:
Base-Base interactions energy: -303.659
where: short stacking energy: -119.085
Base-Backbone interact. energy: -0.610
local terms energy: -126.945673
where:
bonds (distance) C4'-P energy: -26.337
bonds (distance) P-C4' energy: -27.967
flat angles C4'-P-C4' energy: -26.561
flat angles P-C4'-P energy: -20.679
tors. eta vs tors. theta energy: -25.403
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -385.802774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.802774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.212278 (E_RNA)
where:
Base-Base interactions energy: -253.591
where: short stacking energy: -103.034
Base-Backbone interact. energy: 0.130
local terms energy: -132.751835
where:
bonds (distance) C4'-P energy: -31.470
bonds (distance) P-C4' energy: -28.798
flat angles C4'-P-C4' energy: -28.051
flat angles P-C4'-P energy: -14.357
tors. eta vs tors. theta energy: -30.077
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -530.200192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.200192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.240098 (E_RNA)
where:
Base-Base interactions energy: -368.642
where: short stacking energy: -155.314
Base-Backbone interact. energy: 0.942
local terms energy: -162.540883
where:
bonds (distance) C4'-P energy: -31.355
bonds (distance) P-C4' energy: -32.309
flat angles C4'-P-C4' energy: -38.205
flat angles P-C4'-P energy: -23.412
tors. eta vs tors. theta energy: -37.260
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -558.559357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.559357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.757613 (E_RNA)
where:
Base-Base interactions energy: -394.232
where: short stacking energy: -157.874
Base-Backbone interact. energy: -2.147
local terms energy: -162.378375
where:
bonds (distance) C4'-P energy: -32.660
bonds (distance) P-C4' energy: -36.743
flat angles C4'-P-C4' energy: -34.799
flat angles P-C4'-P energy: -22.929
tors. eta vs tors. theta energy: -35.248
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: 6
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -519.229580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.229580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.448160 (E_RNA)
where:
Base-Base interactions energy: -345.593
where: short stacking energy: -138.957
Base-Backbone interact. energy: -0.584
local terms energy: -173.270681
where:
bonds (distance) C4'-P energy: -31.227
bonds (distance) P-C4' energy: -33.577
flat angles C4'-P-C4' energy: -40.090
flat angles P-C4'-P energy: -27.111
tors. eta vs tors. theta energy: -41.266
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: 7
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -525.253227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.253227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.439509 (E_RNA)
where:
Base-Base interactions energy: -352.125
where: short stacking energy: -136.919
Base-Backbone interact. energy: -0.366
local terms energy: -172.948104
where:
bonds (distance) C4'-P energy: -34.123
bonds (distance) P-C4' energy: -31.542
flat angles C4'-P-C4' energy: -38.431
flat angles P-C4'-P energy: -26.508
tors. eta vs tors. theta energy: -42.343
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: 5, replica: 1
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -469.795024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.795024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.546962 (E_RNA)
where:
Base-Base interactions energy: -313.319
where: short stacking energy: -127.160
Base-Backbone interact. energy: -0.178
local terms energy: -157.049990
where:
bonds (distance) C4'-P energy: -31.913
bonds (distance) P-C4' energy: -33.938
flat angles C4'-P-C4' energy: -35.149
flat angles P-C4'-P energy: -20.392
tors. eta vs tors. theta energy: -35.659
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: 3
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -480.196033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.196033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.884929 (E_RNA)
where:
Base-Base interactions energy: -332.395
where: short stacking energy: -143.130
Base-Backbone interact. energy: 1.307
local terms energy: -149.796875
where:
bonds (distance) C4'-P energy: -32.215
bonds (distance) P-C4' energy: -26.663
flat angles C4'-P-C4' energy: -32.897
flat angles P-C4'-P energy: -19.732
tors. eta vs tors. theta energy: -38.290
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: 2
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -443.850669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.850669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.156415 (E_RNA)
where:
Base-Base interactions energy: -319.444
where: short stacking energy: -122.190
Base-Backbone interact. energy: 2.091
local terms energy: -126.803224
where:
bonds (distance) C4'-P energy: -22.421
bonds (distance) P-C4' energy: -25.326
flat angles C4'-P-C4' energy: -29.378
flat angles P-C4'-P energy: -17.682
tors. eta vs tors. theta energy: -31.996
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: 64
Temperature: 1.250000
Total energy: -435.379791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.379791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.621151 (E_RNA)
where:
Base-Base interactions energy: -293.680
where: short stacking energy: -118.287
Base-Backbone interact. energy: -2.614
local terms energy: -139.326901
where:
bonds (distance) C4'-P energy: -29.693
bonds (distance) P-C4' energy: -29.592
flat angles C4'-P-C4' energy: -25.310
flat angles P-C4'-P energy: -20.505
tors. eta vs tors. theta energy: -34.228
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: 9, replica: 10
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -427.946201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.946201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.233734 (E_RNA)
where:
Base-Base interactions energy: -289.107
where: short stacking energy: -116.299
Base-Backbone interact. energy: -0.759
local terms energy: -138.367580
where:
bonds (distance) C4'-P energy: -25.276
bonds (distance) P-C4' energy: -29.336
flat angles C4'-P-C4' energy: -34.237
flat angles P-C4'-P energy: -22.619
tors. eta vs tors. theta energy: -26.899
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: 4
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -434.281171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.281171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.843567 (E_RNA)
where:
Base-Base interactions energy: -311.075
where: short stacking energy: -129.661
Base-Backbone interact. energy: -0.104
local terms energy: -123.664661
where:
bonds (distance) C4'-P energy: -17.877
bonds (distance) P-C4' energy: -29.722
flat angles C4'-P-C4' energy: -32.043
flat angles P-C4'-P energy: -8.999
tors. eta vs tors. theta energy: -35.024
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -526.247238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.247238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.502601 (E_RNA)
where:
Base-Base interactions energy: -366.746
where: short stacking energy: -146.920
Base-Backbone interact. energy: -1.432
local terms energy: -158.324669
where:
bonds (distance) C4'-P energy: -32.467
bonds (distance) P-C4' energy: -33.136
flat angles C4'-P-C4' energy: -29.922
flat angles P-C4'-P energy: -25.609
tors. eta vs tors. theta energy: -37.190
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: 6
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -527.065107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.065107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.236533 (E_RNA)
where:
Base-Base interactions energy: -342.084
where: short stacking energy: -140.156
Base-Backbone interact. energy: 0.160
local terms energy: -185.312241
where:
bonds (distance) C4'-P energy: -35.573
bonds (distance) P-C4' energy: -41.027
flat angles C4'-P-C4' energy: -32.006
flat angles P-C4'-P energy: -29.576
tors. eta vs tors. theta energy: -47.131
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: 3, replica: 9
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -535.741269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.741269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.354847 (E_RNA)
where:
Base-Base interactions energy: -360.810
where: short stacking energy: -143.424
Base-Backbone interact. energy: -0.503
local terms energy: -175.042232
where:
bonds (distance) C4'-P energy: -33.590
bonds (distance) P-C4' energy: -37.300
flat angles C4'-P-C4' energy: -36.756
flat angles P-C4'-P energy: -26.672
tors. eta vs tors. theta energy: -40.724
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -510.781144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.781144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.067440 (E_RNA)
where:
Base-Base interactions energy: -356.807
where: short stacking energy: -144.711
Base-Backbone interact. energy: 0.945
local terms energy: -155.205632
where:
bonds (distance) C4'-P energy: -26.982
bonds (distance) P-C4' energy: -28.758
flat angles C4'-P-C4' energy: -31.426
flat angles P-C4'-P energy: -24.668
tors. eta vs tors. theta energy: -43.372
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: 5, replica: 1
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -463.011408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.011408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.402412 (E_RNA)
where:
Base-Base interactions energy: -317.394
where: short stacking energy: -125.782
Base-Backbone interact. energy: -0.960
local terms energy: -145.049103
where:
bonds (distance) C4'-P energy: -23.469
bonds (distance) P-C4' energy: -32.875
flat angles C4'-P-C4' energy: -29.672
flat angles P-C4'-P energy: -16.276
tors. eta vs tors. theta energy: -42.756
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -476.968546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.968546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.136075 (E_RNA)
where:
Base-Base interactions energy: -338.403
where: short stacking energy: -127.664
Base-Backbone interact. energy: -0.638
local terms energy: -138.095768
where:
bonds (distance) C4'-P energy: -32.577
bonds (distance) P-C4' energy: -19.251
flat angles C4'-P-C4' energy: -31.492
flat angles P-C4'-P energy: -18.114
tors. eta vs tors. theta energy: -36.662
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: 7, replica: 2
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -459.966773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.966773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.779185 (E_RNA)
where:
Base-Base interactions energy: -308.983
where: short stacking energy: -132.588
Base-Backbone interact. energy: -1.889
local terms energy: -149.907083
where:
bonds (distance) C4'-P energy: -35.557
bonds (distance) P-C4' energy: -28.244
flat angles C4'-P-C4' energy: -30.367
flat angles P-C4'-P energy: -19.987
tors. eta vs tors. theta energy: -35.753
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: 8, replica: 10
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -439.598952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.598952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.109659 (E_RNA)
where:
Base-Base interactions energy: -304.040
where: short stacking energy: -124.649
Base-Backbone interact. energy: 5.318
local terms energy: -141.388066
where:
bonds (distance) C4'-P energy: -27.993
bonds (distance) P-C4' energy: -32.694
flat angles C4'-P-C4' energy: -28.779
flat angles P-C4'-P energy: -16.623
tors. eta vs tors. theta energy: -35.299
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: 9, replica: 8
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -447.022182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.022182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.566602 (E_RNA)
where:
Base-Base interactions energy: -309.280
where: short stacking energy: -110.337
Base-Backbone interact. energy: 0.326
local terms energy: -138.611868
where:
bonds (distance) C4'-P energy: -25.969
bonds (distance) P-C4' energy: -29.529
flat angles C4'-P-C4' energy: -27.213
flat angles P-C4'-P energy: -20.396
tors. eta vs tors. theta energy: -35.504
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -421.373040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.373040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.308680 (E_RNA)
where:
Base-Base interactions energy: -282.284
where: short stacking energy: -105.712
Base-Backbone interact. energy: -0.462
local terms energy: -139.563641
where:
bonds (distance) C4'-P energy: -26.017
bonds (distance) P-C4' energy: -27.258
flat angles C4'-P-C4' energy: -34.525
flat angles P-C4'-P energy: -19.076
tors. eta vs tors. theta energy: -32.688
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -535.512448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.512448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.632914 (E_RNA)
where:
Base-Base interactions energy: -359.685
where: short stacking energy: -155.120
Base-Backbone interact. energy: -0.434
local terms energy: -175.514182
where:
bonds (distance) C4'-P energy: -32.031
bonds (distance) P-C4' energy: -31.245
flat angles C4'-P-C4' energy: -37.235
flat angles P-C4'-P energy: -27.814
tors. eta vs tors. theta energy: -47.189
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: 2, replica: 5
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -510.455917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.455917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.548082 (E_RNA)
where:
Base-Base interactions energy: -344.845
where: short stacking energy: -145.467
Base-Backbone interact. energy: -0.101
local terms energy: -165.602088
where:
bonds (distance) C4'-P energy: -35.655
bonds (distance) P-C4' energy: -34.054
flat angles C4'-P-C4' energy: -35.801
flat angles P-C4'-P energy: -22.781
tors. eta vs tors. theta energy: -37.311
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -538.853065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.853065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.043525 (E_RNA)
where:
Base-Base interactions energy: -380.239
where: short stacking energy: -141.447
Base-Backbone interact. energy: -2.282
local terms energy: -156.522696
where:
bonds (distance) C4'-P energy: -32.289
bonds (distance) P-C4' energy: -28.884
flat angles C4'-P-C4' energy: -34.452
flat angles P-C4'-P energy: -21.399
tors. eta vs tors. theta energy: -39.498
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -501.815015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.815015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.286744 (E_RNA)
where:
Base-Base interactions energy: -340.597
where: short stacking energy: -135.743
Base-Backbone interact. energy: 0.139
local terms energy: -161.828715
where:
bonds (distance) C4'-P energy: -34.049
bonds (distance) P-C4' energy: -29.938
flat angles C4'-P-C4' energy: -31.447
flat angles P-C4'-P energy: -24.966
tors. eta vs tors. theta energy: -41.428
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -506.134316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.134316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.289040 (E_RNA)
where:
Base-Base interactions energy: -350.908
where: short stacking energy: -140.607
Base-Backbone interact. energy: -1.147
local terms energy: -154.234023
where:
bonds (distance) C4'-P energy: -30.046
bonds (distance) P-C4' energy: -27.262
flat angles C4'-P-C4' energy: -34.008
flat angles P-C4'-P energy: -20.844
tors. eta vs tors. theta energy: -42.074
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: 6, replica: 1
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -461.512188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.512188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.893410 (E_RNA)
where:
Base-Base interactions energy: -313.109
where: short stacking energy: -122.446
Base-Backbone interact. energy: -0.689
local terms energy: -148.095028
where:
bonds (distance) C4'-P energy: -24.956
bonds (distance) P-C4' energy: -33.004
flat angles C4'-P-C4' energy: -29.644
flat angles P-C4'-P energy: -24.392
tors. eta vs tors. theta energy: -36.099
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: 7, replica: 2
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -469.571057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.571057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.915114 (E_RNA)
where:
Base-Base interactions energy: -327.541
where: short stacking energy: -127.287
Base-Backbone interact. energy: 0.249
local terms energy: -142.623010
where:
bonds (distance) C4'-P energy: -33.517
bonds (distance) P-C4' energy: -25.653
flat angles C4'-P-C4' energy: -29.568
flat angles P-C4'-P energy: -17.244
tors. eta vs tors. theta energy: -36.641
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: 10
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -440.174715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.174715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.478483 (E_RNA)
where:
Base-Base interactions energy: -303.874
where: short stacking energy: -118.122
Base-Backbone interact. energy: -1.139
local terms energy: -135.464966
where:
bonds (distance) C4'-P energy: -29.676
bonds (distance) P-C4' energy: -25.386
flat angles C4'-P-C4' energy: -33.305
flat angles P-C4'-P energy: -15.237
tors. eta vs tors. theta energy: -31.861
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -451.598641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.598641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.970308 (E_RNA)
where:
Base-Base interactions energy: -304.158
where: short stacking energy: -123.701
Base-Backbone interact. energy: -0.481
local terms energy: -148.332086
where:
bonds (distance) C4'-P energy: -22.524
bonds (distance) P-C4' energy: -34.431
flat angles C4'-P-C4' energy: -35.600
flat angles P-C4'-P energy: -22.760
tors. eta vs tors. theta energy: -33.017
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: 10, replica: 4
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -415.990805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.990805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.634440 (E_RNA)
where:
Base-Base interactions energy: -292.155
where: short stacking energy: -110.598
Base-Backbone interact. energy: 1.699
local terms energy: -126.179378
where:
bonds (distance) C4'-P energy: -25.858
bonds (distance) P-C4' energy: -17.070
flat angles C4'-P-C4' energy: -30.953
flat angles P-C4'-P energy: -20.694
tors. eta vs tors. theta energy: -31.604
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: 1, replica: 6
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -536.375437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.375437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.183600 (E_RNA)
where:
Base-Base interactions energy: -360.397
where: short stacking energy: -153.006
Base-Backbone interact. energy: -1.653
local terms energy: -175.133278
where:
bonds (distance) C4'-P energy: -34.008
bonds (distance) P-C4' energy: -35.681
flat angles C4'-P-C4' energy: -35.240
flat angles P-C4'-P energy: -26.723
tors. eta vs tors. theta energy: -43.482
Dist. restrs. and SS energy: 0.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -542.466879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.466879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.928936 (E_RNA)
where:
Base-Base interactions energy: -390.228
where: short stacking energy: -149.559
Base-Backbone interact. energy: -1.755
local terms energy: -150.945957
where:
bonds (distance) C4'-P energy: -29.512
bonds (distance) P-C4' energy: -32.549
flat angles C4'-P-C4' energy: -30.392
flat angles P-C4'-P energy: -20.681
tors. eta vs tors. theta energy: -37.812
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: 5
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -500.002531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.002531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.158429 (E_RNA)
where:
Base-Base interactions energy: -345.962
where: short stacking energy: -140.264
Base-Backbone interact. energy: -2.081
local terms energy: -152.115550
where:
bonds (distance) C4'-P energy: -34.870
bonds (distance) P-C4' energy: -26.601
flat angles C4'-P-C4' energy: -36.094
flat angles P-C4'-P energy: -16.654
tors. eta vs tors. theta energy: -37.897
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: 4, replica: 3
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -512.055450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.055450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.221016 (E_RNA)
where:
Base-Base interactions energy: -357.807
where: short stacking energy: -137.472
Base-Backbone interact. energy: -0.171
local terms energy: -154.242631
where:
bonds (distance) C4'-P energy: -34.080
bonds (distance) P-C4' energy: -32.477
flat angles C4'-P-C4' energy: -30.657
flat angles P-C4'-P energy: -23.879
tors. eta vs tors. theta energy: -33.150
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: 7
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -491.037047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.037047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.652288 (E_RNA)
where:
Base-Base interactions energy: -334.635
where: short stacking energy: -132.806
Base-Backbone interact. energy: -0.554
local terms energy: -156.463154
where:
bonds (distance) C4'-P energy: -27.161
bonds (distance) P-C4' energy: -28.878
flat angles C4'-P-C4' energy: -37.306
flat angles P-C4'-P energy: -18.344
tors. eta vs tors. theta energy: -44.773
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: 2
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -491.418321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.418321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.066767 (E_RNA)
where:
Base-Base interactions energy: -330.105
where: short stacking energy: -142.491
Base-Backbone interact. energy: -1.059
local terms energy: -160.903231
where:
bonds (distance) C4'-P energy: -35.022
bonds (distance) P-C4' energy: -24.980
flat angles C4'-P-C4' energy: -34.870
flat angles P-C4'-P energy: -24.671
tors. eta vs tors. theta energy: -41.360
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: 1
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -456.778777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.778777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.325108 (E_RNA)
where:
Base-Base interactions energy: -322.207
where: short stacking energy: -124.330
Base-Backbone interact. energy: -1.662
local terms energy: -133.456731
where:
bonds (distance) C4'-P energy: -26.457
bonds (distance) P-C4' energy: -33.551
flat angles C4'-P-C4' energy: -25.326
flat angles P-C4'-P energy: -16.411
tors. eta vs tors. theta energy: -31.713
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: 10
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -422.464243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.464243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.030292 (E_RNA)
where:
Base-Base interactions energy: -295.033
where: short stacking energy: -100.068
Base-Backbone interact. energy: 3.946
local terms energy: -131.943591
where:
bonds (distance) C4'-P energy: -24.987
bonds (distance) P-C4' energy: -30.342
flat angles C4'-P-C4' energy: -33.988
flat angles P-C4'-P energy: -19.443
tors. eta vs tors. theta energy: -23.184
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -423.184018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.184018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.531242 (E_RNA)
where:
Base-Base interactions energy: -298.504
where: short stacking energy: -119.657
Base-Backbone interact. energy: -0.264
local terms energy: -125.762804
where:
bonds (distance) C4'-P energy: -24.529
bonds (distance) P-C4' energy: -31.497
flat angles C4'-P-C4' energy: -23.962
flat angles P-C4'-P energy: -15.089
tors. eta vs tors. theta energy: -30.685
Dist. restrs. and SS energy: 1.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -444.884147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.884147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.400336 (E_RNA)
where:
Base-Base interactions energy: -320.536
where: short stacking energy: -124.281
Base-Backbone interact. energy: -0.498
local terms energy: -124.366242
where:
bonds (distance) C4'-P energy: -20.206
bonds (distance) P-C4' energy: -17.153
flat angles C4'-P-C4' energy: -33.470
flat angles P-C4'-P energy: -20.059
tors. eta vs tors. theta energy: -33.479
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: 68
Temperature: 0.900000
Total energy: -554.156737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.156737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.527370 (E_RNA)
where:
Base-Base interactions energy: -395.544
where: short stacking energy: -154.737
Base-Backbone interact. energy: -1.690
local terms energy: -157.293566
where:
bonds (distance) C4'-P energy: -27.513
bonds (distance) P-C4' energy: -32.106
flat angles C4'-P-C4' energy: -39.114
flat angles P-C4'-P energy: -19.996
tors. eta vs tors. theta energy: -38.564
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -528.144400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.144400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.376754 (E_RNA)
where:
Base-Base interactions energy: -354.631
where: short stacking energy: -142.878
Base-Backbone interact. energy: -2.291
local terms energy: -171.454364
where:
bonds (distance) C4'-P energy: -27.085
bonds (distance) P-C4' energy: -40.574
flat angles C4'-P-C4' energy: -34.699
flat angles P-C4'-P energy: -22.807
tors. eta vs tors. theta energy: -46.290
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: 5
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -519.900984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.900984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.115590 (E_RNA)
where:
Base-Base interactions energy: -347.976
where: short stacking energy: -143.845
Base-Backbone interact. energy: -0.579
local terms energy: -171.561235
where:
bonds (distance) C4'-P energy: -37.913
bonds (distance) P-C4' energy: -34.774
flat angles C4'-P-C4' energy: -33.249
flat angles P-C4'-P energy: -23.346
tors. eta vs tors. theta energy: -42.279
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: 3
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -510.209001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.209001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.553849 (E_RNA)
where:
Base-Base interactions energy: -349.556
where: short stacking energy: -135.258
Base-Backbone interact. energy: -0.784
local terms energy: -160.213809
where:
bonds (distance) C4'-P energy: -36.805
bonds (distance) P-C4' energy: -37.527
flat angles C4'-P-C4' energy: -37.240
flat angles P-C4'-P energy: -11.727
tors. eta vs tors. theta energy: -36.915
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -498.098672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.098672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.607413 (E_RNA)
where:
Base-Base interactions energy: -343.677
where: short stacking energy: -144.523
Base-Backbone interact. energy: -0.506
local terms energy: -154.424792
where:
bonds (distance) C4'-P energy: -31.048
bonds (distance) P-C4' energy: -26.856
flat angles C4'-P-C4' energy: -35.430
flat angles P-C4'-P energy: -20.078
tors. eta vs tors. theta energy: -41.013
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: 2
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -462.657228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.657228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.993222 (E_RNA)
where:
Base-Base interactions energy: -321.980
where: short stacking energy: -131.601
Base-Backbone interact. energy: -0.605
local terms energy: -140.408325
where:
bonds (distance) C4'-P energy: -20.051
bonds (distance) P-C4' energy: -38.220
flat angles C4'-P-C4' energy: -28.197
flat angles P-C4'-P energy: -18.843
tors. eta vs tors. theta energy: -35.098
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: 1
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -429.948416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.948416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.176632 (E_RNA)
where:
Base-Base interactions energy: -286.274
where: short stacking energy: -106.623
Base-Backbone interact. energy: -0.349
local terms energy: -143.553797
where:
bonds (distance) C4'-P energy: -30.149
bonds (distance) P-C4' energy: -33.797
flat angles C4'-P-C4' energy: -32.320
flat angles P-C4'-P energy: -20.419
tors. eta vs tors. theta energy: -26.869
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: 8, replica: 10
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -430.830414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.830414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.987601 (E_RNA)
where:
Base-Base interactions energy: -296.206
where: short stacking energy: -124.050
Base-Backbone interact. energy: 0.223
local terms energy: -135.004424
where:
bonds (distance) C4'-P energy: -25.986
bonds (distance) P-C4' energy: -30.890
flat angles C4'-P-C4' energy: -26.296
flat angles P-C4'-P energy: -18.228
tors. eta vs tors. theta energy: -33.604
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: 9, replica: 8
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -412.989515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.989515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.664551 (E_RNA)
where:
Base-Base interactions energy: -273.791
where: short stacking energy: -98.567
Base-Backbone interact. energy: 3.481
local terms energy: -144.354589
where:
bonds (distance) C4'-P energy: -25.027
bonds (distance) P-C4' energy: -32.810
flat angles C4'-P-C4' energy: -34.549
flat angles P-C4'-P energy: -20.934
tors. eta vs tors. theta energy: -31.035
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: 10, replica: 4
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -387.645578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.645578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.593229 (E_RNA)
where:
Base-Base interactions energy: -264.353
where: short stacking energy: -113.516
Base-Backbone interact. energy: -0.456
local terms energy: -125.784269
where:
bonds (distance) C4'-P energy: -20.274
bonds (distance) P-C4' energy: -32.559
flat angles C4'-P-C4' energy: -27.480
flat angles P-C4'-P energy: -17.605
tors. eta vs tors. theta energy: -27.866
Dist. restrs. and SS energy: 2.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -552.131721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.131721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.851381 (E_RNA)
where:
Base-Base interactions energy: -392.216
where: short stacking energy: -148.450
Base-Backbone interact. energy: -0.919
local terms energy: -159.715817
where:
bonds (distance) C4'-P energy: -32.682
bonds (distance) P-C4' energy: -29.233
flat angles C4'-P-C4' energy: -40.342
flat angles P-C4'-P energy: -20.058
tors. eta vs tors. theta energy: -37.401
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -530.081980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.081980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.129703 (E_RNA)
where:
Base-Base interactions energy: -353.939
where: short stacking energy: -150.347
Base-Backbone interact. energy: -0.845
local terms energy: -175.345169
where:
bonds (distance) C4'-P energy: -37.136
bonds (distance) P-C4' energy: -35.455
flat angles C4'-P-C4' energy: -33.600
flat angles P-C4'-P energy: -26.673
tors. eta vs tors. theta energy: -42.481
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: 3, replica: 6
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -510.575707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.575707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.974616 (E_RNA)
where:
Base-Base interactions energy: -344.576
where: short stacking energy: -142.823
Base-Backbone interact. energy: -1.123
local terms energy: -165.275776
where:
bonds (distance) C4'-P energy: -33.010
bonds (distance) P-C4' energy: -31.564
flat angles C4'-P-C4' energy: -34.142
flat angles P-C4'-P energy: -25.923
tors. eta vs tors. theta energy: -40.637
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: 69
Temperature: 1.050000
Total energy: -487.195305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.195305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.721442 (E_RNA)
where:
Base-Base interactions energy: -338.046
where: short stacking energy: -132.458
Base-Backbone interact. energy: -1.349
local terms energy: -148.325736
where:
bonds (distance) C4'-P energy: -33.983
bonds (distance) P-C4' energy: -31.987
flat angles C4'-P-C4' energy: -30.089
flat angles P-C4'-P energy: -23.024
tors. eta vs tors. theta energy: -29.243
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: 3
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -485.894120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.894120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.731494 (E_RNA)
where:
Base-Base interactions energy: -329.747
where: short stacking energy: -119.806
Base-Backbone interact. energy: -0.721
local terms energy: -157.263914
where:
bonds (distance) C4'-P energy: -34.265
bonds (distance) P-C4' energy: -36.722
flat angles C4'-P-C4' energy: -34.312
flat angles P-C4'-P energy: -22.803
tors. eta vs tors. theta energy: -29.162
Dist. restrs. and SS energy: 1.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -460.584779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.584779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.516837 (E_RNA)
where:
Base-Base interactions energy: -324.880
where: short stacking energy: -132.367
Base-Backbone interact. energy: 0.952
local terms energy: -137.589317
where:
bonds (distance) C4'-P energy: -30.353
bonds (distance) P-C4' energy: -23.325
flat angles C4'-P-C4' energy: -28.130
flat angles P-C4'-P energy: -21.355
tors. eta vs tors. theta energy: -34.427
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -435.358243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.358243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.986196 (E_RNA)
where:
Base-Base interactions energy: -303.064
where: short stacking energy: -120.447
Base-Backbone interact. energy: -0.769
local terms energy: -132.153838
where:
bonds (distance) C4'-P energy: -28.890
bonds (distance) P-C4' energy: -24.423
flat angles C4'-P-C4' energy: -32.983
flat angles P-C4'-P energy: -9.253
tors. eta vs tors. theta energy: -36.604
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -449.977450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.977450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.501152 (E_RNA)
where:
Base-Base interactions energy: -309.446
where: short stacking energy: -119.456
Base-Backbone interact. energy: 1.150
local terms energy: -142.204529
where:
bonds (distance) C4'-P energy: -28.631
bonds (distance) P-C4' energy: -29.786
flat angles C4'-P-C4' energy: -30.594
flat angles P-C4'-P energy: -24.719
tors. eta vs tors. theta energy: -28.475
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -428.922165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.922165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.990701 (E_RNA)
where:
Base-Base interactions energy: -292.108
where: short stacking energy: -109.441
Base-Backbone interact. energy: -1.099
local terms energy: -135.783052
where:
bonds (distance) C4'-P energy: -20.400
bonds (distance) P-C4' energy: -31.597
flat angles C4'-P-C4' energy: -27.570
flat angles P-C4'-P energy: -20.818
tors. eta vs tors. theta energy: -35.399
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -403.970726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.970726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.141780 (E_RNA)
where:
Base-Base interactions energy: -294.365
where: short stacking energy: -103.207
Base-Backbone interact. energy: -0.116
local terms energy: -110.661026
where:
bonds (distance) C4'-P energy: -14.129
bonds (distance) P-C4' energy: -20.609
flat angles C4'-P-C4' energy: -26.556
flat angles P-C4'-P energy: -21.808
tors. eta vs tors. theta energy: -27.560
Dist. restrs. and SS energy: 1.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -556.765646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.765646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.117844 (E_RNA)
where:
Base-Base interactions energy: -399.008
where: short stacking energy: -151.856
Base-Backbone interact. energy: 0.132
local terms energy: -158.241741
where:
bonds (distance) C4'-P energy: -28.890
bonds (distance) P-C4' energy: -37.441
flat angles C4'-P-C4' energy: -35.511
flat angles P-C4'-P energy: -20.954
tors. eta vs tors. theta energy: -35.446
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: 2, replica: 5
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -520.611004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.611004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.845593 (E_RNA)
where:
Base-Base interactions energy: -355.220
where: short stacking energy: -145.393
Base-Backbone interact. energy: -0.514
local terms energy: -165.111611
where:
bonds (distance) C4'-P energy: -27.847
bonds (distance) P-C4' energy: -35.709
flat angles C4'-P-C4' energy: -39.368
flat angles P-C4'-P energy: -18.322
tors. eta vs tors. theta energy: -43.866
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -513.752483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.752483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.252027 (E_RNA)
where:
Base-Base interactions energy: -354.354
where: short stacking energy: -157.156
Base-Backbone interact. energy: -0.614
local terms energy: -159.284647
where:
bonds (distance) C4'-P energy: -27.164
bonds (distance) P-C4' energy: -28.346
flat angles C4'-P-C4' energy: -36.857
flat angles P-C4'-P energy: -23.873
tors. eta vs tors. theta energy: -43.044
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: 7
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -490.416178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.416178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.331068 (E_RNA)
where:
Base-Base interactions energy: -328.577
where: short stacking energy: -142.341
Base-Backbone interact. energy: -0.319
local terms energy: -162.434672
where:
bonds (distance) C4'-P energy: -28.991
bonds (distance) P-C4' energy: -32.913
flat angles C4'-P-C4' energy: -35.251
flat angles P-C4'-P energy: -19.699
tors. eta vs tors. theta energy: -45.581
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: 5, replica: 3
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -495.511974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.511974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.718794 (E_RNA)
where:
Base-Base interactions energy: -334.964
where: short stacking energy: -132.888
Base-Backbone interact. energy: -0.719
local terms energy: -160.035667
where:
bonds (distance) C4'-P energy: -29.833
bonds (distance) P-C4' energy: -33.820
flat angles C4'-P-C4' energy: -35.065
flat angles P-C4'-P energy: -21.869
tors. eta vs tors. theta energy: -39.449
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -456.384323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.384323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.936806 (E_RNA)
where:
Base-Base interactions energy: -308.545
where: short stacking energy: -115.587
Base-Backbone interact. energy: -1.271
local terms energy: -147.121065
where:
bonds (distance) C4'-P energy: -31.296
bonds (distance) P-C4' energy: -30.959
flat angles C4'-P-C4' energy: -29.814
flat angles P-C4'-P energy: -19.617
tors. eta vs tors. theta energy: -35.434
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -442.779854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.779854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.008288 (E_RNA)
where:
Base-Base interactions energy: -305.451
where: short stacking energy: -110.587
Base-Backbone interact. energy: -1.350
local terms energy: -137.207890
where:
bonds (distance) C4'-P energy: -25.538
bonds (distance) P-C4' energy: -27.273
flat angles C4'-P-C4' energy: -33.836
flat angles P-C4'-P energy: -24.001
tors. eta vs tors. theta energy: -26.559
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: 8, replica: 8
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -431.512743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.512743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.017396 (E_RNA)
where:
Base-Base interactions energy: -301.498
where: short stacking energy: -112.489
Base-Backbone interact. energy: -1.254
local terms energy: -129.265496
where:
bonds (distance) C4'-P energy: -32.032
bonds (distance) P-C4' energy: -24.566
flat angles C4'-P-C4' energy: -26.650
flat angles P-C4'-P energy: -25.079
tors. eta vs tors. theta energy: -20.940
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -413.581682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.581682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.872147 (E_RNA)
where:
Base-Base interactions energy: -287.394
where: short stacking energy: -114.501
Base-Backbone interact. energy: 0.717
local terms energy: -127.194781
where:
bonds (distance) C4'-P energy: -28.971
bonds (distance) P-C4' energy: -25.395
flat angles C4'-P-C4' energy: -33.492
flat angles P-C4'-P energy: -12.524
tors. eta vs tors. theta energy: -26.813
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: 10, replica: 4
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -389.336013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.336013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.268702 (E_RNA)
where:
Base-Base interactions energy: -267.315
where: short stacking energy: -101.435
Base-Backbone interact. energy: -0.493
local terms energy: -122.461014
where:
bonds (distance) C4'-P energy: -31.614
bonds (distance) P-C4' energy: -21.329
flat angles C4'-P-C4' energy: -28.648
flat angles P-C4'-P energy: -8.796
tors. eta vs tors. theta energy: -32.075
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: 9
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -556.478515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.478515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.989468 (E_RNA)
where:
Base-Base interactions energy: -389.620
where: short stacking energy: -154.301
Base-Backbone interact. energy: -0.454
local terms energy: -166.915481
where:
bonds (distance) C4'-P energy: -27.938
bonds (distance) P-C4' energy: -36.543
flat angles C4'-P-C4' energy: -37.622
flat angles P-C4'-P energy: -24.707
tors. eta vs tors. theta energy: -40.105
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -513.091159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.091159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.495416 (E_RNA)
where:
Base-Base interactions energy: -348.678
where: short stacking energy: -141.182
Base-Backbone interact. energy: -0.189
local terms energy: -164.628880
where:
bonds (distance) C4'-P energy: -31.767
bonds (distance) P-C4' energy: -33.511
flat angles C4'-P-C4' energy: -37.172
flat angles P-C4'-P energy: -23.343
tors. eta vs tors. theta energy: -38.835
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: 3, replica: 5
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -513.379164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.379164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.723406 (E_RNA)
where:
Base-Base interactions energy: -357.269
where: short stacking energy: -145.244
Base-Backbone interact. energy: -1.955
local terms energy: -154.499478
where:
bonds (distance) C4'-P energy: -29.075
bonds (distance) P-C4' energy: -29.558
flat angles C4'-P-C4' energy: -37.631
flat angles P-C4'-P energy: -18.514
tors. eta vs tors. theta energy: -39.722
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -523.723322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.723322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.424338 (E_RNA)
where:
Base-Base interactions energy: -366.389
where: short stacking energy: -142.973
Base-Backbone interact. energy: -1.327
local terms energy: -156.707653
where:
bonds (distance) C4'-P energy: -32.846
bonds (distance) P-C4' energy: -29.412
flat angles C4'-P-C4' energy: -35.319
flat angles P-C4'-P energy: -18.714
tors. eta vs tors. theta energy: -40.416
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: 5, replica: 7
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -484.486414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.486414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.975234 (E_RNA)
where:
Base-Base interactions energy: -329.016
where: short stacking energy: -126.113
Base-Backbone interact. energy: -1.424
local terms energy: -154.535944
where:
bonds (distance) C4'-P energy: -31.685
bonds (distance) P-C4' energy: -31.168
flat angles C4'-P-C4' energy: -34.154
flat angles P-C4'-P energy: -22.474
tors. eta vs tors. theta energy: -35.054
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -452.450563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.450563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.595444 (E_RNA)
where:
Base-Base interactions energy: -313.693
where: short stacking energy: -119.053
Base-Backbone interact. energy: -1.289
local terms energy: -138.613295
where:
bonds (distance) C4'-P energy: -27.605
bonds (distance) P-C4' energy: -30.391
flat angles C4'-P-C4' energy: -33.823
flat angles P-C4'-P energy: -16.597
tors. eta vs tors. theta energy: -30.197
Dist. restrs. and SS energy: 1.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -446.544014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.544014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.679972 (E_RNA)
where:
Base-Base interactions energy: -306.073
where: short stacking energy: -118.781
Base-Backbone interact. energy: -1.464
local terms energy: -139.142745
where:
bonds (distance) C4'-P energy: -32.071
bonds (distance) P-C4' energy: -23.187
flat angles C4'-P-C4' energy: -33.533
flat angles P-C4'-P energy: -15.309
tors. eta vs tors. theta energy: -35.042
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -463.153734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.153734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.453338 (E_RNA)
where:
Base-Base interactions energy: -326.293
where: short stacking energy: -124.366
Base-Backbone interact. energy: -1.757
local terms energy: -135.402984
where:
bonds (distance) C4'-P energy: -20.465
bonds (distance) P-C4' energy: -35.343
flat angles C4'-P-C4' energy: -27.368
flat angles P-C4'-P energy: -21.578
tors. eta vs tors. theta energy: -30.649
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -398.675586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.675586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.451939 (E_RNA)
where:
Base-Base interactions energy: -271.650
where: short stacking energy: -97.976
Base-Backbone interact. energy: -0.503
local terms energy: -127.298643
where:
bonds (distance) C4'-P energy: -34.285
bonds (distance) P-C4' energy: -30.752
flat angles C4'-P-C4' energy: -29.383
flat angles P-C4'-P energy: -15.224
tors. eta vs tors. theta energy: -17.655
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: 4
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -406.337514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.337514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.984670 (E_RNA)
where:
Base-Base interactions energy: -273.785
where: short stacking energy: -107.615
Base-Backbone interact. energy: -0.126
local terms energy: -133.072986
where:
bonds (distance) C4'-P energy: -24.829
bonds (distance) P-C4' energy: -28.277
flat angles C4'-P-C4' energy: -29.164
flat angles P-C4'-P energy: -22.564
tors. eta vs tors. theta energy: -28.239
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: 1, replica: 9
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -552.685520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.685520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.878309 (E_RNA)
where:
Base-Base interactions energy: -395.861
where: short stacking energy: -150.975
Base-Backbone interact. energy: 1.009
local terms energy: -158.026598
where:
bonds (distance) C4'-P energy: -31.044
bonds (distance) P-C4' energy: -31.314
flat angles C4'-P-C4' energy: -33.865
flat angles P-C4'-P energy: -19.963
tors. eta vs tors. theta energy: -41.841
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: 6
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -514.363890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.363890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.464515 (E_RNA)
where:
Base-Base interactions energy: -348.974
where: short stacking energy: -139.617
Base-Backbone interact. energy: -1.812
local terms energy: -163.678624
where:
bonds (distance) C4'-P energy: -35.347
bonds (distance) P-C4' energy: -30.041
flat angles C4'-P-C4' energy: -37.215
flat angles P-C4'-P energy: -24.782
tors. eta vs tors. theta energy: -36.294
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -523.265894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.265894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.721055 (E_RNA)
where:
Base-Base interactions energy: -377.003
where: short stacking energy: -147.513
Base-Backbone interact. energy: -0.763
local terms energy: -145.955002
where:
bonds (distance) C4'-P energy: -29.447
bonds (distance) P-C4' energy: -31.225
flat angles C4'-P-C4' energy: -32.640
flat angles P-C4'-P energy: -14.979
tors. eta vs tors. theta energy: -37.664
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -502.819089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.819089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.407556 (E_RNA)
where:
Base-Base interactions energy: -339.783
where: short stacking energy: -140.734
Base-Backbone interact. energy: -1.232
local terms energy: -162.392502
where:
bonds (distance) C4'-P energy: -34.765
bonds (distance) P-C4' energy: -25.646
flat angles C4'-P-C4' energy: -36.558
flat angles P-C4'-P energy: -24.675
tors. eta vs tors. theta energy: -40.748
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -466.188557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.188557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.602698 (E_RNA)
where:
Base-Base interactions energy: -315.990
where: short stacking energy: -120.778
Base-Backbone interact. energy: 1.032
local terms energy: -151.644919
where:
bonds (distance) C4'-P energy: -34.884
bonds (distance) P-C4' energy: -32.618
flat angles C4'-P-C4' energy: -32.526
flat angles P-C4'-P energy: -18.287
tors. eta vs tors. theta energy: -33.330
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -471.966487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.966487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.219494 (E_RNA)
where:
Base-Base interactions energy: -302.518
where: short stacking energy: -118.876
Base-Backbone interact. energy: -0.252
local terms energy: -169.449406
where:
bonds (distance) C4'-P energy: -35.025
bonds (distance) P-C4' energy: -38.091
flat angles C4'-P-C4' energy: -37.603
flat angles P-C4'-P energy: -25.957
tors. eta vs tors. theta energy: -32.774
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -465.563512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.563512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.947448 (E_RNA)
where:
Base-Base interactions energy: -322.331
where: short stacking energy: -133.758
Base-Backbone interact. energy: -0.542
local terms energy: -143.074588
where:
bonds (distance) C4'-P energy: -27.855
bonds (distance) P-C4' energy: -29.652
flat angles C4'-P-C4' energy: -29.424
flat angles P-C4'-P energy: -16.821
tors. eta vs tors. theta energy: -39.322
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: 1
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -430.040744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.040744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.280085 (E_RNA)
where:
Base-Base interactions energy: -283.231
where: short stacking energy: -102.242
Base-Backbone interact. energy: -0.708
local terms energy: -146.341671
where:
bonds (distance) C4'-P energy: -25.457
bonds (distance) P-C4' energy: -33.768
flat angles C4'-P-C4' energy: -36.381
flat angles P-C4'-P energy: -25.098
tors. eta vs tors. theta energy: -25.638
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: 4
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -407.971452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.971452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.577049 (E_RNA)
where:
Base-Base interactions energy: -275.278
where: short stacking energy: -102.344
Base-Backbone interact. energy: -2.030
local terms energy: -131.269724
where:
bonds (distance) C4'-P energy: -20.694
bonds (distance) P-C4' energy: -28.473
flat angles C4'-P-C4' energy: -33.257
flat angles P-C4'-P energy: -19.210
tors. eta vs tors. theta energy: -29.637
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: 10
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -401.314122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.314122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.472597 (E_RNA)
where:
Base-Base interactions energy: -280.632
where: short stacking energy: -104.103
Base-Backbone interact. energy: -0.818
local terms energy: -120.022716
where:
bonds (distance) C4'-P energy: -26.717
bonds (distance) P-C4' energy: -25.059
flat angles C4'-P-C4' energy: -23.032
flat angles P-C4'-P energy: -10.771
tors. eta vs tors. theta energy: -34.444
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: 1, replica: 9
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -549.140057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.140057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.505776 (E_RNA)
where:
Base-Base interactions energy: -387.438
where: short stacking energy: -146.209
Base-Backbone interact. energy: 0.771
local terms energy: -162.838726
where:
bonds (distance) C4'-P energy: -34.646
bonds (distance) P-C4' energy: -32.616
flat angles C4'-P-C4' energy: -33.899
flat angles P-C4'-P energy: -26.351
tors. eta vs tors. theta energy: -35.326
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: 3
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -541.190753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.190753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.842354 (E_RNA)
where:
Base-Base interactions energy: -361.851
where: short stacking energy: -140.797
Base-Backbone interact. energy: -1.221
local terms energy: -178.770274
where:
bonds (distance) C4'-P energy: -33.267
bonds (distance) P-C4' energy: -36.972
flat angles C4'-P-C4' energy: -37.008
flat angles P-C4'-P energy: -28.996
tors. eta vs tors. theta energy: -42.526
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: 6
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -502.532455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.532455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.697050 (E_RNA)
where:
Base-Base interactions energy: -340.409
where: short stacking energy: -132.601
Base-Backbone interact. energy: -1.017
local terms energy: -161.271873
where:
bonds (distance) C4'-P energy: -35.415
bonds (distance) P-C4' energy: -32.768
flat angles C4'-P-C4' energy: -34.268
flat angles P-C4'-P energy: -26.049
tors. eta vs tors. theta energy: -32.772
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -502.874998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.874998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.126117 (E_RNA)
where:
Base-Base interactions energy: -350.160
where: short stacking energy: -153.656
Base-Backbone interact. energy: -0.477
local terms energy: -152.489312
where:
bonds (distance) C4'-P energy: -22.486
bonds (distance) P-C4' energy: -33.662
flat angles C4'-P-C4' energy: -36.548
flat angles P-C4'-P energy: -22.143
tors. eta vs tors. theta energy: -37.650
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -487.123443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.123443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.371760 (E_RNA)
where:
Base-Base interactions energy: -329.279
where: short stacking energy: -122.971
Base-Backbone interact. energy: -1.938
local terms energy: -156.155017
where:
bonds (distance) C4'-P energy: -31.024
bonds (distance) P-C4' energy: -39.717
flat angles C4'-P-C4' energy: -30.518
flat angles P-C4'-P energy: -15.069
tors. eta vs tors. theta energy: -39.828
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: 6, replica: 8
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -466.802486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.802486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.227614 (E_RNA)
where:
Base-Base interactions energy: -327.700
where: short stacking energy: -129.396
Base-Backbone interact. energy: 0.760
local terms energy: -140.287704
where:
bonds (distance) C4'-P energy: -30.375
bonds (distance) P-C4' energy: -28.899
flat angles C4'-P-C4' energy: -29.835
flat angles P-C4'-P energy: -20.201
tors. eta vs tors. theta energy: -30.978
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -440.054986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.054986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.449898 (E_RNA)
where:
Base-Base interactions energy: -303.135
where: short stacking energy: -126.417
Base-Backbone interact. energy: -2.474
local terms energy: -134.840965
where:
bonds (distance) C4'-P energy: -29.107
bonds (distance) P-C4' energy: -26.567
flat angles C4'-P-C4' energy: -27.388
flat angles P-C4'-P energy: -16.624
tors. eta vs tors. theta energy: -35.155
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -408.770729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.770729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.846410 (E_RNA)
where:
Base-Base interactions energy: -281.794
where: short stacking energy: -123.036
Base-Backbone interact. energy: 1.702
local terms energy: -129.754245
where:
bonds (distance) C4'-P energy: -28.835
bonds (distance) P-C4' energy: -31.364
flat angles C4'-P-C4' energy: -25.654
flat angles P-C4'-P energy: -7.980
tors. eta vs tors. theta energy: -35.922
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -407.103825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.103825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.569810 (E_RNA)
where:
Base-Base interactions energy: -272.401
where: short stacking energy: -98.478
Base-Backbone interact. energy: -0.671
local terms energy: -134.498196
where:
bonds (distance) C4'-P energy: -25.103
bonds (distance) P-C4' energy: -24.998
flat angles C4'-P-C4' energy: -34.980
flat angles P-C4'-P energy: -18.458
tors. eta vs tors. theta energy: -30.959
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: 10, replica: 10
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -406.188631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.188631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.846147 (E_RNA)
where:
Base-Base interactions energy: -286.012
where: short stacking energy: -103.441
Base-Backbone interact. energy: 1.244
local terms energy: -122.078157
where:
bonds (distance) C4'-P energy: -28.063
bonds (distance) P-C4' energy: -23.479
flat angles C4'-P-C4' energy: -30.889
flat angles P-C4'-P energy: -17.493
tors. eta vs tors. theta energy: -22.154
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: 1, replica: 3
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -543.270039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.270039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.640661 (E_RNA)
where:
Base-Base interactions energy: -379.013
where: short stacking energy: -152.679
Base-Backbone interact. energy: -0.171
local terms energy: -164.456411
where:
bonds (distance) C4'-P energy: -27.686
bonds (distance) P-C4' energy: -35.994
flat angles C4'-P-C4' energy: -35.062
flat angles P-C4'-P energy: -21.492
tors. eta vs tors. theta energy: -44.223
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -541.971680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.971680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.054862 (E_RNA)
where:
Base-Base interactions energy: -390.634
where: short stacking energy: -137.178
Base-Backbone interact. energy: -0.941
local terms energy: -150.479349
where:
bonds (distance) C4'-P energy: -25.934
bonds (distance) P-C4' energy: -36.253
flat angles C4'-P-C4' energy: -32.122
flat angles P-C4'-P energy: -22.405
tors. eta vs tors. theta energy: -33.765
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -508.978261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.978261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.128531 (E_RNA)
where:
Base-Base interactions energy: -349.697
where: short stacking energy: -145.839
Base-Backbone interact. energy: -0.735
local terms energy: -158.696841
where:
bonds (distance) C4'-P energy: -33.963
bonds (distance) P-C4' energy: -28.360
flat angles C4'-P-C4' energy: -34.268
flat angles P-C4'-P energy: -21.150
tors. eta vs tors. theta energy: -40.956
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -518.394740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.394740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.491026 (E_RNA)
where:
Base-Base interactions energy: -354.842
where: short stacking energy: -154.754
Base-Backbone interact. energy: -1.024
local terms energy: -162.625140
where:
bonds (distance) C4'-P energy: -32.355
bonds (distance) P-C4' energy: -33.609
flat angles C4'-P-C4' energy: -32.560
flat angles P-C4'-P energy: -20.407
tors. eta vs tors. theta energy: -43.695
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -479.963874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.963874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.794851 (E_RNA)
where:
Base-Base interactions energy: -322.706
where: short stacking energy: -130.593
Base-Backbone interact. energy: 0.858
local terms energy: -158.946999
where:
bonds (distance) C4'-P energy: -28.411
bonds (distance) P-C4' energy: -37.142
flat angles C4'-P-C4' energy: -35.669
flat angles P-C4'-P energy: -16.870
tors. eta vs tors. theta energy: -40.855
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: 8
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -467.998207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.998207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.188621 (E_RNA)
where:
Base-Base interactions energy: -327.154
where: short stacking energy: -133.056
Base-Backbone interact. energy: -0.622
local terms energy: -140.412989
where:
bonds (distance) C4'-P energy: -28.046
bonds (distance) P-C4' energy: -28.627
flat angles C4'-P-C4' energy: -30.264
flat angles P-C4'-P energy: -13.258
tors. eta vs tors. theta energy: -40.219
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -436.096054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.096054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.548234 (E_RNA)
where:
Base-Base interactions energy: -312.965
where: short stacking energy: -123.078
Base-Backbone interact. energy: 0.223
local terms energy: -123.806962
where:
bonds (distance) C4'-P energy: -31.544
bonds (distance) P-C4' energy: -23.083
flat angles C4'-P-C4' energy: -22.967
flat angles P-C4'-P energy: -22.326
tors. eta vs tors. theta energy: -23.888
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: 2
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -428.431589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.431589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.804278 (E_RNA)
where:
Base-Base interactions energy: -301.118
where: short stacking energy: -117.296
Base-Backbone interact. energy: -0.739
local terms energy: -126.947366
where:
bonds (distance) C4'-P energy: -19.047
bonds (distance) P-C4' energy: -26.600
flat angles C4'-P-C4' energy: -30.704
flat angles P-C4'-P energy: -16.700
tors. eta vs tors. theta energy: -33.897
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -408.368962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.368962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.179466 (E_RNA)
where:
Base-Base interactions energy: -283.152
where: short stacking energy: -105.086
Base-Backbone interact. energy: -0.422
local terms energy: -125.606239
where:
bonds (distance) C4'-P energy: -25.789
bonds (distance) P-C4' energy: -33.681
flat angles C4'-P-C4' energy: -26.678
flat angles P-C4'-P energy: -14.789
tors. eta vs tors. theta energy: -24.669
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: 10, replica: 10
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -399.818486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.818486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.690930 (E_RNA)
where:
Base-Base interactions energy: -271.396
where: short stacking energy: -101.057
Base-Backbone interact. energy: -1.526
local terms energy: -127.768719
where:
bonds (distance) C4'-P energy: -30.861
bonds (distance) P-C4' energy: -25.898
flat angles C4'-P-C4' energy: -28.688
flat angles P-C4'-P energy: -16.671
tors. eta vs tors. theta energy: -25.651
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: 3
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -553.513322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.513322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.456945 (E_RNA)
where:
Base-Base interactions energy: -393.336
where: short stacking energy: -151.836
Base-Backbone interact. energy: -0.723
local terms energy: -160.397587
where:
bonds (distance) C4'-P energy: -28.101
bonds (distance) P-C4' energy: -31.477
flat angles C4'-P-C4' energy: -30.996
flat angles P-C4'-P energy: -25.612
tors. eta vs tors. theta energy: -44.211
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: 9
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -553.094269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.094269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.170154 (E_RNA)
where:
Base-Base interactions energy: -402.754
where: short stacking energy: -142.132
Base-Backbone interact. energy: 0.572
local terms energy: -150.988282
where:
bonds (distance) C4'-P energy: -27.905
bonds (distance) P-C4' energy: -31.827
flat angles C4'-P-C4' energy: -35.588
flat angles P-C4'-P energy: -22.623
tors. eta vs tors. theta energy: -33.046
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -521.661480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.661480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.235698 (E_RNA)
where:
Base-Base interactions energy: -351.229
where: short stacking energy: -136.048
Base-Backbone interact. energy: -0.679
local terms energy: -170.326964
where:
bonds (distance) C4'-P energy: -27.180
bonds (distance) P-C4' energy: -38.939
flat angles C4'-P-C4' energy: -36.543
flat angles P-C4'-P energy: -28.715
tors. eta vs tors. theta energy: -38.950
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -513.175473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.175473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.013755 (E_RNA)
where:
Base-Base interactions energy: -346.305
where: short stacking energy: -129.818
Base-Backbone interact. energy: -0.616
local terms energy: -167.092570
where:
bonds (distance) C4'-P energy: -34.545
bonds (distance) P-C4' energy: -38.984
flat angles C4'-P-C4' energy: -37.991
flat angles P-C4'-P energy: -15.731
tors. eta vs tors. theta energy: -39.843
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: 5, replica: 7
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -485.446688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.446688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.448379 (E_RNA)
where:
Base-Base interactions energy: -326.901
where: short stacking energy: -130.246
Base-Backbone interact. energy: -0.745
local terms energy: -158.801954
where:
bonds (distance) C4'-P energy: -28.317
bonds (distance) P-C4' energy: -38.736
flat angles C4'-P-C4' energy: -35.653
flat angles P-C4'-P energy: -14.282
tors. eta vs tors. theta energy: -41.813
Dist. restrs. and SS energy: 1.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -455.364250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.364250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.796349 (E_RNA)
where:
Base-Base interactions energy: -308.618
where: short stacking energy: -132.841
Base-Backbone interact. energy: -1.601
local terms energy: -145.577791
where:
bonds (distance) C4'-P energy: -36.588
bonds (distance) P-C4' energy: -27.273
flat angles C4'-P-C4' energy: -25.984
flat angles P-C4'-P energy: -16.876
tors. eta vs tors. theta energy: -38.857
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: 8
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -467.635664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.635664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.824970 (E_RNA)
where:
Base-Base interactions energy: -327.130
where: short stacking energy: -130.059
Base-Backbone interact. energy: -0.761
local terms energy: -139.933974
where:
bonds (distance) C4'-P energy: -20.409
bonds (distance) P-C4' energy: -31.807
flat angles C4'-P-C4' energy: -31.050
flat angles P-C4'-P energy: -23.728
tors. eta vs tors. theta energy: -32.939
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: 8, replica: 2
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -435.196012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.196012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.107238 (E_RNA)
where:
Base-Base interactions energy: -291.779
where: short stacking energy: -112.384
Base-Backbone interact. energy: -0.819
local terms energy: -143.509172
where:
bonds (distance) C4'-P energy: -33.179
bonds (distance) P-C4' energy: -35.095
flat angles C4'-P-C4' energy: -28.839
flat angles P-C4'-P energy: -20.513
tors. eta vs tors. theta energy: -25.884
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: 9, replica: 1
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -412.475302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.475302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.896989 (E_RNA)
where:
Base-Base interactions energy: -284.154
where: short stacking energy: -109.772
Base-Backbone interact. energy: -0.640
local terms energy: -128.103514
where:
bonds (distance) C4'-P energy: -29.266
bonds (distance) P-C4' energy: -26.120
flat angles C4'-P-C4' energy: -30.802
flat angles P-C4'-P energy: -14.658
tors. eta vs tors. theta energy: -27.258
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: 10, replica: 10
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -383.310688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.310688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.843576 (E_RNA)
where:
Base-Base interactions energy: -264.185
where: short stacking energy: -105.742
Base-Backbone interact. energy: -1.929
local terms energy: -117.729146
where:
bonds (distance) C4'-P energy: -17.716
bonds (distance) P-C4' energy: -32.915
flat angles C4'-P-C4' energy: -28.307
flat angles P-C4'-P energy: -17.667
tors. eta vs tors. theta energy: -21.124
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: 3
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -551.887931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.887931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.833390 (E_RNA)
where:
Base-Base interactions energy: -386.153
where: short stacking energy: -150.230
Base-Backbone interact. energy: 1.636
local terms energy: -168.316754
where:
bonds (distance) C4'-P energy: -35.341
bonds (distance) P-C4' energy: -35.431
flat angles C4'-P-C4' energy: -31.754
flat angles P-C4'-P energy: -23.866
tors. eta vs tors. theta energy: -41.925
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: 2, replica: 9
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -533.562852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.562852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.758387 (E_RNA)
where:
Base-Base interactions energy: -391.346
where: short stacking energy: -136.273
Base-Backbone interact. energy: 0.638
local terms energy: -143.050688
where:
bonds (distance) C4'-P energy: -29.549
bonds (distance) P-C4' energy: -36.285
flat angles C4'-P-C4' energy: -29.674
flat angles P-C4'-P energy: -18.784
tors. eta vs tors. theta energy: -28.759
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -526.416041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.416041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.726305 (E_RNA)
where:
Base-Base interactions energy: -360.231
where: short stacking energy: -142.621
Base-Backbone interact. energy: 0.638
local terms energy: -167.133609
where:
bonds (distance) C4'-P energy: -30.213
bonds (distance) P-C4' energy: -37.860
flat angles C4'-P-C4' energy: -39.515
flat angles P-C4'-P energy: -21.332
tors. eta vs tors. theta energy: -38.214
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -503.391713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.391713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.939099 (E_RNA)
where:
Base-Base interactions energy: -343.372
where: short stacking energy: -133.107
Base-Backbone interact. energy: -0.258
local terms energy: -160.308428
where:
bonds (distance) C4'-P energy: -23.562
bonds (distance) P-C4' energy: -37.561
flat angles C4'-P-C4' energy: -40.937
flat angles P-C4'-P energy: -22.158
tors. eta vs tors. theta energy: -36.090
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: 4
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -471.492101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.492101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.793843 (E_RNA)
where:
Base-Base interactions energy: -309.334
where: short stacking energy: -121.686
Base-Backbone interact. energy: -1.363
local terms energy: -162.096961
where:
bonds (distance) C4'-P energy: -33.749
bonds (distance) P-C4' energy: -35.359
flat angles C4'-P-C4' energy: -35.012
flat angles P-C4'-P energy: -22.394
tors. eta vs tors. theta energy: -35.582
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: 6, replica: 7
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -458.430585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.430585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.224672 (E_RNA)
where:
Base-Base interactions energy: -317.686
where: short stacking energy: -121.648
Base-Backbone interact. energy: -1.335
local terms energy: -140.203531
where:
bonds (distance) C4'-P energy: -31.019
bonds (distance) P-C4' energy: -33.951
flat angles C4'-P-C4' energy: -23.914
flat angles P-C4'-P energy: -19.531
tors. eta vs tors. theta energy: -31.788
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: 2
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -456.076127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.076127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.354382 (E_RNA)
where:
Base-Base interactions energy: -305.994
where: short stacking energy: -116.765
Base-Backbone interact. energy: -1.589
local terms energy: -148.771955
where:
bonds (distance) C4'-P energy: -30.944
bonds (distance) P-C4' energy: -28.739
flat angles C4'-P-C4' energy: -33.089
flat angles P-C4'-P energy: -20.738
tors. eta vs tors. theta energy: -35.262
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: 8
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -433.972371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.972371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.354197 (E_RNA)
where:
Base-Base interactions energy: -303.101
where: short stacking energy: -122.585
Base-Backbone interact. energy: -0.946
local terms energy: -130.307910
where:
bonds (distance) C4'-P energy: -34.608
bonds (distance) P-C4' energy: -24.132
flat angles C4'-P-C4' energy: -29.622
flat angles P-C4'-P energy: -13.699
tors. eta vs tors. theta energy: -28.247
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: 10
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -383.066246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.066246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.655024 (E_RNA)
where:
Base-Base interactions energy: -258.722
where: short stacking energy: -109.663
Base-Backbone interact. energy: -0.694
local terms energy: -128.239037
where:
bonds (distance) C4'-P energy: -29.662
bonds (distance) P-C4' energy: -31.064
flat angles C4'-P-C4' energy: -27.959
flat angles P-C4'-P energy: -19.233
tors. eta vs tors. theta energy: -20.321
Dist. restrs. and SS energy: 4.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -396.329003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.329003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.674479 (E_RNA)
where:
Base-Base interactions energy: -276.518
where: short stacking energy: -95.596
Base-Backbone interact. energy: -0.837
local terms energy: -119.319632
where:
bonds (distance) C4'-P energy: -31.663
bonds (distance) P-C4' energy: -21.177
flat angles C4'-P-C4' energy: -27.846
flat angles P-C4'-P energy: -17.765
tors. eta vs tors. theta energy: -20.868
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: 1, replica: 3
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -554.990848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.990848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.578767 (E_RNA)
where:
Base-Base interactions energy: -392.763
where: short stacking energy: -150.864
Base-Backbone interact. energy: -0.882
local terms energy: -161.934175
where:
bonds (distance) C4'-P energy: -34.518
bonds (distance) P-C4' energy: -35.008
flat angles C4'-P-C4' energy: -35.052
flat angles P-C4'-P energy: -21.142
tors. eta vs tors. theta energy: -36.214
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: 9
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -531.888817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.888817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.770614 (E_RNA)
where:
Base-Base interactions energy: -368.134
where: short stacking energy: -137.160
Base-Backbone interact. energy: -1.327
local terms energy: -163.309756
where:
bonds (distance) C4'-P energy: -36.247
bonds (distance) P-C4' energy: -35.872
flat angles C4'-P-C4' energy: -34.746
flat angles P-C4'-P energy: -21.453
tors. eta vs tors. theta energy: -34.993
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: 3, replica: 6
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -519.842207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.842207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.308147 (E_RNA)
where:
Base-Base interactions energy: -351.907
where: short stacking energy: -137.791
Base-Backbone interact. energy: -0.537
local terms energy: -167.863656
where:
bonds (distance) C4'-P energy: -33.824
bonds (distance) P-C4' energy: -35.030
flat angles C4'-P-C4' energy: -37.190
flat angles P-C4'-P energy: -23.437
tors. eta vs tors. theta energy: -38.382
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -505.596304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.596304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.786555 (E_RNA)
where:
Base-Base interactions energy: -342.299
where: short stacking energy: -142.053
Base-Backbone interact. energy: 2.481
local terms energy: -165.969219
where:
bonds (distance) C4'-P energy: -34.479
bonds (distance) P-C4' energy: -28.206
flat angles C4'-P-C4' energy: -37.049
flat angles P-C4'-P energy: -25.205
tors. eta vs tors. theta energy: -41.030
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: 4
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -455.644806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.644806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.405168 (E_RNA)
where:
Base-Base interactions energy: -305.600
where: short stacking energy: -127.702
Base-Backbone interact. energy: 1.335
local terms energy: -152.140310
where:
bonds (distance) C4'-P energy: -35.888
bonds (distance) P-C4' energy: -33.440
flat angles C4'-P-C4' energy: -34.406
flat angles P-C4'-P energy: -14.941
tors. eta vs tors. theta energy: -33.465
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: 6, replica: 2
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -452.791870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.791870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.240912 (E_RNA)
where:
Base-Base interactions energy: -324.847
where: short stacking energy: -120.137
Base-Backbone interact. energy: 0.685
local terms energy: -129.078592
where:
bonds (distance) C4'-P energy: -27.373
bonds (distance) P-C4' energy: -26.295
flat angles C4'-P-C4' energy: -28.461
flat angles P-C4'-P energy: -17.195
tors. eta vs tors. theta energy: -29.754
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: 7, replica: 7
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -433.437488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.437488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.975293 (E_RNA)
where:
Base-Base interactions energy: -306.538
where: short stacking energy: -114.121
Base-Backbone interact. energy: -0.539
local terms energy: -127.899152
where:
bonds (distance) C4'-P energy: -29.902
bonds (distance) P-C4' energy: -24.285
flat angles C4'-P-C4' energy: -23.202
flat angles P-C4'-P energy: -16.471
tors. eta vs tors. theta energy: -34.040
Dist. restrs. and SS energy: 1.538 (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: 8
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -442.621476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.621476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.054262 (E_RNA)
where:
Base-Base interactions energy: -312.597
where: short stacking energy: -118.554
Base-Backbone interact. energy: -1.338
local terms energy: -129.119031
where:
bonds (distance) C4'-P energy: -20.242
bonds (distance) P-C4' energy: -28.748
flat angles C4'-P-C4' energy: -30.015
flat angles P-C4'-P energy: -23.953
tors. eta vs tors. theta energy: -26.161
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -408.203725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.203725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.601349 (E_RNA)
where:
Base-Base interactions energy: -275.256
where: short stacking energy: -106.169
Base-Backbone interact. energy: -0.126
local terms energy: -133.219635
where:
bonds (distance) C4'-P energy: -30.444
bonds (distance) P-C4' energy: -19.133
flat angles C4'-P-C4' energy: -29.334
flat angles P-C4'-P energy: -22.439
tors. eta vs tors. theta energy: -31.870
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: 1
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -423.293598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.293598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.906720 (E_RNA)
where:
Base-Base interactions energy: -280.962
where: short stacking energy: -107.300
Base-Backbone interact. energy: -0.478
local terms energy: -142.466737
where:
bonds (distance) C4'-P energy: -34.039
bonds (distance) P-C4' energy: -28.179
flat angles C4'-P-C4' energy: -30.643
flat angles P-C4'-P energy: -20.430
tors. eta vs tors. theta energy: -29.176
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: 9
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -551.616726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.616726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.119435 (E_RNA)
where:
Base-Base interactions energy: -384.480
where: short stacking energy: -158.954
Base-Backbone interact. energy: -0.645
local terms energy: -166.994450
where:
bonds (distance) C4'-P energy: -30.610
bonds (distance) P-C4' energy: -34.288
flat angles C4'-P-C4' energy: -35.403
flat angles P-C4'-P energy: -22.286
tors. eta vs tors. theta energy: -44.408
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: 3
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -543.953338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.953338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.021065 (E_RNA)
where:
Base-Base interactions energy: -386.165
where: short stacking energy: -140.059
Base-Backbone interact. energy: -1.657
local terms energy: -157.198784
where:
bonds (distance) C4'-P energy: -32.746
bonds (distance) P-C4' energy: -37.841
flat angles C4'-P-C4' energy: -35.504
flat angles P-C4'-P energy: -12.143
tors. eta vs tors. theta energy: -38.965
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: 3, replica: 5
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -522.538054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.538054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.036051 (E_RNA)
where:
Base-Base interactions energy: -356.527
where: short stacking energy: -146.913
Base-Backbone interact. energy: -2.079
local terms energy: -164.429291
where:
bonds (distance) C4'-P energy: -29.840
bonds (distance) P-C4' energy: -30.508
flat angles C4'-P-C4' energy: -38.233
flat angles P-C4'-P energy: -23.205
tors. eta vs tors. theta energy: -42.644
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: 4, replica: 6
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -498.716313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.716313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.008214 (E_RNA)
where:
Base-Base interactions energy: -349.323
where: short stacking energy: -150.337
Base-Backbone interact. energy: 0.184
local terms energy: -149.869349
where:
bonds (distance) C4'-P energy: -27.453
bonds (distance) P-C4' energy: -28.903
flat angles C4'-P-C4' energy: -33.126
flat angles P-C4'-P energy: -17.947
tors. eta vs tors. theta energy: -42.440
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -471.196732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.196732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.774035 (E_RNA)
where:
Base-Base interactions energy: -316.110
where: short stacking energy: -129.712
Base-Backbone interact. energy: 0.115
local terms energy: -155.779294
where:
bonds (distance) C4'-P energy: -37.948
bonds (distance) P-C4' energy: -33.121
flat angles C4'-P-C4' energy: -30.717
flat angles P-C4'-P energy: -17.542
tors. eta vs tors. theta energy: -36.450
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: 6, replica: 4
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -459.790858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.790858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.051192 (E_RNA)
where:
Base-Base interactions energy: -308.903
where: short stacking energy: -118.199
Base-Backbone interact. energy: -1.541
local terms energy: -149.607110
where:
bonds (distance) C4'-P energy: -33.179
bonds (distance) P-C4' energy: -31.631
flat angles C4'-P-C4' energy: -29.408
flat angles P-C4'-P energy: -21.945
tors. eta vs tors. theta energy: -33.444
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: 7
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -440.878679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.878679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.874008 (E_RNA)
where:
Base-Base interactions energy: -301.135
where: short stacking energy: -115.179
Base-Backbone interact. energy: -1.551
local terms energy: -140.187649
where:
bonds (distance) C4'-P energy: -29.722
bonds (distance) P-C4' energy: -31.337
flat angles C4'-P-C4' energy: -27.932
flat angles P-C4'-P energy: -20.378
tors. eta vs tors. theta energy: -30.819
Dist. restrs. and SS energy: 1.995 (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: 78
Temperature: 1.250000
Total energy: -426.100882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.100882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.466041 (E_RNA)
where:
Base-Base interactions energy: -294.218
where: short stacking energy: -113.681
Base-Backbone interact. energy: -0.603
local terms energy: -131.644669
where:
bonds (distance) C4'-P energy: -24.592
bonds (distance) P-C4' energy: -32.088
flat angles C4'-P-C4' energy: -25.256
flat angles P-C4'-P energy: -14.812
tors. eta vs tors. theta energy: -34.897
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: 9, replica: 1
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -430.539009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.539009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.934710 (E_RNA)
where:
Base-Base interactions energy: -304.348
where: short stacking energy: -119.522
Base-Backbone interact. energy: 3.755
local terms energy: -130.342013
where:
bonds (distance) C4'-P energy: -25.053
bonds (distance) P-C4' energy: -26.338
flat angles C4'-P-C4' energy: -28.421
flat angles P-C4'-P energy: -17.359
tors. eta vs tors. theta energy: -33.171
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: 10, replica: 10
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -403.542468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.542468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.999100 (E_RNA)
where:
Base-Base interactions energy: -264.665
where: short stacking energy: -106.001
Base-Backbone interact. energy: -0.309
local terms energy: -139.025047
where:
bonds (distance) C4'-P energy: -33.698
bonds (distance) P-C4' energy: -30.717
flat angles C4'-P-C4' energy: -31.391
flat angles P-C4'-P energy: -23.914
tors. eta vs tors. theta energy: -19.306
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -557.985963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.985963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.991961 (E_RNA)
where:
Base-Base interactions energy: -386.960
where: short stacking energy: -155.885
Base-Backbone interact. energy: -0.497
local terms energy: -170.534431
where:
bonds (distance) C4'-P energy: -38.048
bonds (distance) P-C4' energy: -29.702
flat angles C4'-P-C4' energy: -36.961
flat angles P-C4'-P energy: -24.400
tors. eta vs tors. theta energy: -41.423
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -532.160489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.160489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.523945 (E_RNA)
where:
Base-Base interactions energy: -370.961
where: short stacking energy: -150.909
Base-Backbone interact. energy: -0.521
local terms energy: -161.042041
where:
bonds (distance) C4'-P energy: -35.751
bonds (distance) P-C4' energy: -34.531
flat angles C4'-P-C4' energy: -30.546
flat angles P-C4'-P energy: -18.341
tors. eta vs tors. theta energy: -41.873
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: 3, replica: 5
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -529.327987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.327987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.867029 (E_RNA)
where:
Base-Base interactions energy: -353.624
where: short stacking energy: -142.226
Base-Backbone interact. energy: -1.616
local terms energy: -174.626386
where:
bonds (distance) C4'-P energy: -35.663
bonds (distance) P-C4' energy: -35.143
flat angles C4'-P-C4' energy: -39.777
flat angles P-C4'-P energy: -21.938
tors. eta vs tors. theta energy: -42.106
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: 2
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -472.760687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.760687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.916126 (E_RNA)
where:
Base-Base interactions energy: -332.273
where: short stacking energy: -133.151
Base-Backbone interact. energy: 0.814
local terms energy: -141.456852
where:
bonds (distance) C4'-P energy: -30.713
bonds (distance) P-C4' energy: -28.188
flat angles C4'-P-C4' energy: -34.266
flat angles P-C4'-P energy: -11.377
tors. eta vs tors. theta energy: -36.912
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: 5, replica: 6
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -483.464754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.464754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.881961 (E_RNA)
where:
Base-Base interactions energy: -330.355
where: short stacking energy: -129.155
Base-Backbone interact. energy: 0.393
local terms energy: -153.920446
where:
bonds (distance) C4'-P energy: -30.675
bonds (distance) P-C4' energy: -35.303
flat angles C4'-P-C4' energy: -29.422
flat angles P-C4'-P energy: -21.969
tors. eta vs tors. theta energy: -36.550
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: 7
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -459.543280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.543280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.911499 (E_RNA)
where:
Base-Base interactions energy: -312.610
where: short stacking energy: -130.796
Base-Backbone interact. energy: 0.582
local terms energy: -147.883820
where:
bonds (distance) C4'-P energy: -30.426
bonds (distance) P-C4' energy: -28.870
flat angles C4'-P-C4' energy: -29.838
flat angles P-C4'-P energy: -22.390
tors. eta vs tors. theta energy: -36.360
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: 4
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -439.216849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.216849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.229671 (E_RNA)
where:
Base-Base interactions energy: -292.788
where: short stacking energy: -115.421
Base-Backbone interact. energy: 1.326
local terms energy: -148.767884
where:
bonds (distance) C4'-P energy: -23.879
bonds (distance) P-C4' energy: -33.507
flat angles C4'-P-C4' energy: -39.948
flat angles P-C4'-P energy: -17.089
tors. eta vs tors. theta energy: -34.345
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: 8, replica: 8
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -426.278851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.278851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.838974 (E_RNA)
where:
Base-Base interactions energy: -304.024
where: short stacking energy: -121.258
Base-Backbone interact. energy: -0.534
local terms energy: -122.280524
where:
bonds (distance) C4'-P energy: -24.937
bonds (distance) P-C4' energy: -19.366
flat angles C4'-P-C4' energy: -21.540
flat angles P-C4'-P energy: -23.573
tors. eta vs tors. theta energy: -32.865
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: 1
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -430.431795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.431795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.696774 (E_RNA)
where:
Base-Base interactions energy: -290.384
where: short stacking energy: -108.731
Base-Backbone interact. energy: -0.494
local terms energy: -139.818797
where:
bonds (distance) C4'-P energy: -31.471
bonds (distance) P-C4' energy: -29.404
flat angles C4'-P-C4' energy: -35.777
flat angles P-C4'-P energy: -14.826
tors. eta vs tors. theta energy: -28.340
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -379.067779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.067779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.525854 (E_RNA)
where:
Base-Base interactions energy: -266.654
where: short stacking energy: -107.155
Base-Backbone interact. energy: -0.182
local terms energy: -112.689680
where:
bonds (distance) C4'-P energy: -21.999
bonds (distance) P-C4' energy: -23.427
flat angles C4'-P-C4' energy: -24.578
flat angles P-C4'-P energy: -13.304
tors. eta vs tors. theta energy: -29.382
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: 1, replica: 9
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -561.951750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.951750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.434117 (E_RNA)
where:
Base-Base interactions energy: -390.642
where: short stacking energy: -163.805
Base-Backbone interact. energy: -2.232
local terms energy: -169.560322
where:
bonds (distance) C4'-P energy: -34.989
bonds (distance) P-C4' energy: -33.130
flat angles C4'-P-C4' energy: -35.218
flat angles P-C4'-P energy: -24.057
tors. eta vs tors. theta energy: -42.167
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: 3
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -554.967593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.967593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.088994 (E_RNA)
where:
Base-Base interactions energy: -388.584
where: short stacking energy: -153.143
Base-Backbone interact. energy: -1.182
local terms energy: -165.323295
where:
bonds (distance) C4'-P energy: -35.152
bonds (distance) P-C4' energy: -31.690
flat angles C4'-P-C4' energy: -36.131
flat angles P-C4'-P energy: -22.561
tors. eta vs tors. theta energy: -39.789
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -511.292605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.292605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.592802 (E_RNA)
where:
Base-Base interactions energy: -332.930
where: short stacking energy: -120.418
Base-Backbone interact. energy: -1.349
local terms energy: -177.313676
where:
bonds (distance) C4'-P energy: -37.141
bonds (distance) P-C4' energy: -35.300
flat angles C4'-P-C4' energy: -40.776
flat angles P-C4'-P energy: -24.951
tors. eta vs tors. theta energy: -39.146
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: 4, replica: 2
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -480.091953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.091953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.455938 (E_RNA)
where:
Base-Base interactions energy: -322.497
where: short stacking energy: -116.780
Base-Backbone interact. energy: -0.379
local terms energy: -157.579799
where:
bonds (distance) C4'-P energy: -39.753
bonds (distance) P-C4' energy: -30.555
flat angles C4'-P-C4' energy: -33.972
flat angles P-C4'-P energy: -23.894
tors. eta vs tors. theta energy: -29.406
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -482.355276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.355276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.189761 (E_RNA)
where:
Base-Base interactions energy: -334.550
where: short stacking energy: -130.267
Base-Backbone interact. energy: -0.201
local terms energy: -148.439414
where:
bonds (distance) C4'-P energy: -26.370
bonds (distance) P-C4' energy: -33.610
flat angles C4'-P-C4' energy: -31.725
flat angles P-C4'-P energy: -19.369
tors. eta vs tors. theta energy: -37.366
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: 6, replica: 6
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -474.172448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.172448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.398239 (E_RNA)
where:
Base-Base interactions energy: -335.350
where: short stacking energy: -119.372
Base-Backbone interact. energy: 3.140
local terms energy: -142.187661
where:
bonds (distance) C4'-P energy: -29.499
bonds (distance) P-C4' energy: -28.737
flat angles C4'-P-C4' energy: -32.903
flat angles P-C4'-P energy: -15.624
tors. eta vs tors. theta energy: -35.424
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -436.219248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.219248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.500649 (E_RNA)
where:
Base-Base interactions energy: -321.874
where: short stacking energy: -126.119
Base-Backbone interact. energy: -0.376
local terms energy: -114.250850
where:
bonds (distance) C4'-P energy: -26.301
bonds (distance) P-C4' energy: -13.343
flat angles C4'-P-C4' energy: -31.270
flat angles P-C4'-P energy: -13.238
tors. eta vs tors. theta energy: -30.100
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: 8, replica: 4
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -444.161831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.161831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.499457 (E_RNA)
where:
Base-Base interactions energy: -316.469
where: short stacking energy: -123.258
Base-Backbone interact. energy: -0.044
local terms energy: -127.986333
where:
bonds (distance) C4'-P energy: -30.424
bonds (distance) P-C4' energy: -21.949
flat angles C4'-P-C4' energy: -27.637
flat angles P-C4'-P energy: -15.343
tors. eta vs tors. theta energy: -32.634
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: 9, replica: 1
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -414.355107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.355107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.597092 (E_RNA)
where:
Base-Base interactions energy: -283.405
where: short stacking energy: -109.069
Base-Backbone interact. energy: -0.269
local terms energy: -130.923223
where:
bonds (distance) C4'-P energy: -27.980
bonds (distance) P-C4' energy: -27.552
flat angles C4'-P-C4' energy: -29.736
flat angles P-C4'-P energy: -22.574
tors. eta vs tors. theta energy: -23.082
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -400.859898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.859898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.029309 (E_RNA)
where:
Base-Base interactions energy: -269.769
where: short stacking energy: -101.313
Base-Backbone interact. energy: -0.173
local terms energy: -132.086978
where:
bonds (distance) C4'-P energy: -29.499
bonds (distance) P-C4' energy: -30.423
flat angles C4'-P-C4' energy: -28.503
flat angles P-C4'-P energy: -15.537
tors. eta vs tors. theta energy: -28.125
Dist. restrs. and SS energy: 1.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -555.917369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.917369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.212117 (E_RNA)
where:
Base-Base interactions energy: -384.422
where: short stacking energy: -150.052
Base-Backbone interact. energy: -0.787
local terms energy: -171.002740
where:
bonds (distance) C4'-P energy: -35.047
bonds (distance) P-C4' energy: -33.346
flat angles C4'-P-C4' energy: -34.981
flat angles P-C4'-P energy: -26.569
tors. eta vs tors. theta energy: -41.059
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -534.954798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.954798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.237188 (E_RNA)
where:
Base-Base interactions energy: -365.812
where: short stacking energy: -138.447
Base-Backbone interact. energy: -0.922
local terms energy: -168.503684
where:
bonds (distance) C4'-P energy: -31.917
bonds (distance) P-C4' energy: -36.742
flat angles C4'-P-C4' energy: -34.963
flat angles P-C4'-P energy: -24.530
tors. eta vs tors. theta energy: -40.352
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -539.893897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.893897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.017456 (E_RNA)
where:
Base-Base interactions energy: -381.028
where: short stacking energy: -148.477
Base-Backbone interact. energy: -0.500
local terms energy: -158.489341
where:
bonds (distance) C4'-P energy: -34.378
bonds (distance) P-C4' energy: -27.626
flat angles C4'-P-C4' energy: -42.048
flat angles P-C4'-P energy: -18.756
tors. eta vs tors. theta energy: -35.681
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: 4, replica: 7
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -485.138768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.138768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.628864 (E_RNA)
where:
Base-Base interactions energy: -336.596
where: short stacking energy: -131.851
Base-Backbone interact. energy: -1.329
local terms energy: -147.703152
where:
bonds (distance) C4'-P energy: -23.642
bonds (distance) P-C4' energy: -31.709
flat angles C4'-P-C4' energy: -34.170
flat angles P-C4'-P energy: -18.634
tors. eta vs tors. theta energy: -39.549
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -463.975014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.975014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.358172 (E_RNA)
where:
Base-Base interactions energy: -320.306
where: short stacking energy: -123.575
Base-Backbone interact. energy: -1.769
local terms energy: -142.283388
where:
bonds (distance) C4'-P energy: -24.535
bonds (distance) P-C4' energy: -27.952
flat angles C4'-P-C4' energy: -40.737
flat angles P-C4'-P energy: -19.889
tors. eta vs tors. theta energy: -29.170
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: 81
Temperature: 1.150000
Total energy: -488.587244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.587244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.651145 (E_RNA)
where:
Base-Base interactions energy: -335.950
where: short stacking energy: -130.297
Base-Backbone interact. energy: -1.249
local terms energy: -151.452445
where:
bonds (distance) C4'-P energy: -29.982
bonds (distance) P-C4' energy: -36.194
flat angles C4'-P-C4' energy: -33.205
flat angles P-C4'-P energy: -14.971
tors. eta vs tors. theta energy: -37.101
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -449.929337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.929337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.131029 (E_RNA)
where:
Base-Base interactions energy: -314.230
where: short stacking energy: -120.920
Base-Backbone interact. energy: -0.216
local terms energy: -135.685714
where:
bonds (distance) C4'-P energy: -25.177
bonds (distance) P-C4' energy: -31.187
flat angles C4'-P-C4' energy: -25.805
flat angles P-C4'-P energy: -20.831
tors. eta vs tors. theta energy: -32.685
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: 8, replica: 1
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -424.307075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.307075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.684564 (E_RNA)
where:
Base-Base interactions energy: -297.867
where: short stacking energy: -119.462
Base-Backbone interact. energy: -4.009
local terms energy: -122.808795
where:
bonds (distance) C4'-P energy: -26.867
bonds (distance) P-C4' energy: -22.828
flat angles C4'-P-C4' energy: -31.796
flat angles P-C4'-P energy: -16.367
tors. eta vs tors. theta energy: -24.950
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -421.486887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.486887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.795903 (E_RNA)
where:
Base-Base interactions energy: -286.266
where: short stacking energy: -108.303
Base-Backbone interact. energy: 1.257
local terms energy: -136.787315
where:
bonds (distance) C4'-P energy: -32.494
bonds (distance) P-C4' energy: -32.645
flat angles C4'-P-C4' energy: -31.128
flat angles P-C4'-P energy: -11.620
tors. eta vs tors. theta energy: -28.900
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: 10
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -376.390539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.390539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.567815 (E_RNA)
where:
Base-Base interactions energy: -254.866
where: short stacking energy: -100.849
Base-Backbone interact. energy: 0.278
local terms energy: -121.979312
where:
bonds (distance) C4'-P energy: -30.544
bonds (distance) P-C4' energy: -29.819
flat angles C4'-P-C4' energy: -26.041
flat angles P-C4'-P energy: -14.006
tors. eta vs tors. theta energy: -21.569
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: 1, replica: 5
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -540.914852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.914852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.228637 (E_RNA)
where:
Base-Base interactions energy: -376.560
where: short stacking energy: -152.007
Base-Backbone interact. energy: -2.268
local terms energy: -162.400737
where:
bonds (distance) C4'-P energy: -39.020
bonds (distance) P-C4' energy: -31.836
flat angles C4'-P-C4' energy: -32.948
flat angles P-C4'-P energy: -12.953
tors. eta vs tors. theta energy: -45.644
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -551.664481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.664481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.962323 (E_RNA)
where:
Base-Base interactions energy: -393.422
where: short stacking energy: -156.518
Base-Backbone interact. energy: -0.593
local terms energy: -157.947065
where:
bonds (distance) C4'-P energy: -33.409
bonds (distance) P-C4' energy: -31.254
flat angles C4'-P-C4' energy: -34.010
flat angles P-C4'-P energy: -19.958
tors. eta vs tors. theta energy: -39.317
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -536.499029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.499029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.945920 (E_RNA)
where:
Base-Base interactions energy: -375.423
where: short stacking energy: -149.521
Base-Backbone interact. energy: 0.435
local terms energy: -161.957632
where:
bonds (distance) C4'-P energy: -28.506
bonds (distance) P-C4' energy: -35.310
flat angles C4'-P-C4' energy: -37.672
flat angles P-C4'-P energy: -24.200
tors. eta vs tors. theta energy: -36.270
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -507.100701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.100701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.889561 (E_RNA)
where:
Base-Base interactions energy: -354.670
where: short stacking energy: -153.581
Base-Backbone interact. energy: 2.258
local terms energy: -155.477700
where:
bonds (distance) C4'-P energy: -25.401
bonds (distance) P-C4' energy: -35.395
flat angles C4'-P-C4' energy: -40.699
flat angles P-C4'-P energy: -15.272
tors. eta vs tors. theta energy: -38.710
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: 5, replica: 6
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -493.191842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.191842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.357541 (E_RNA)
where:
Base-Base interactions energy: -336.579
where: short stacking energy: -124.674
Base-Backbone interact. energy: 1.836
local terms energy: -158.614401
where:
bonds (distance) C4'-P energy: -30.542
bonds (distance) P-C4' energy: -32.543
flat angles C4'-P-C4' energy: -31.357
flat angles P-C4'-P energy: -24.868
tors. eta vs tors. theta energy: -39.304
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -452.724415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.724415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.427424 (E_RNA)
where:
Base-Base interactions energy: -306.392
where: short stacking energy: -119.595
Base-Backbone interact. energy: -0.327
local terms energy: -146.708674
where:
bonds (distance) C4'-P energy: -30.531
bonds (distance) P-C4' energy: -31.159
flat angles C4'-P-C4' energy: -34.163
flat angles P-C4'-P energy: -18.636
tors. eta vs tors. theta energy: -32.221
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -451.434931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.434931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.846640 (E_RNA)
where:
Base-Base interactions energy: -312.389
where: short stacking energy: -114.949
Base-Backbone interact. energy: -0.503
local terms energy: -138.954596
where:
bonds (distance) C4'-P energy: -27.945
bonds (distance) P-C4' energy: -29.423
flat angles C4'-P-C4' energy: -27.939
flat angles P-C4'-P energy: -18.113
tors. eta vs tors. theta energy: -35.535
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: 1
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -428.722187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.722187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.743583 (E_RNA)
where:
Base-Base interactions energy: -297.038
where: short stacking energy: -121.829
Base-Backbone interact. energy: -1.140
local terms energy: -131.565327
where:
bonds (distance) C4'-P energy: -21.157
bonds (distance) P-C4' energy: -31.177
flat angles C4'-P-C4' energy: -26.268
flat angles P-C4'-P energy: -23.860
tors. eta vs tors. theta energy: -29.104
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: 10
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -387.843126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.843126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.157680 (E_RNA)
where:
Base-Base interactions energy: -259.163
where: short stacking energy: -102.978
Base-Backbone interact. energy: -0.597
local terms energy: -130.398220
where:
bonds (distance) C4'-P energy: -22.058
bonds (distance) P-C4' energy: -31.919
flat angles C4'-P-C4' energy: -28.880
flat angles P-C4'-P energy: -18.218
tors. eta vs tors. theta energy: -29.323
Dist. restrs. and SS energy: 2.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -425.399469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.399469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.103387 (E_RNA)
where:
Base-Base interactions energy: -295.150
where: short stacking energy: -107.885
Base-Backbone interact. energy: -0.543
local terms energy: -130.410320
where:
bonds (distance) C4'-P energy: -29.537
bonds (distance) P-C4' energy: -35.012
flat angles C4'-P-C4' energy: -18.151
flat angles P-C4'-P energy: -21.852
tors. eta vs tors. theta energy: -25.858
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -532.066201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.066201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.372212 (E_RNA)
where:
Base-Base interactions energy: -366.076
where: short stacking energy: -151.175
Base-Backbone interact. energy: -1.159
local terms energy: -165.136476
where:
bonds (distance) C4'-P energy: -30.217
bonds (distance) P-C4' energy: -32.112
flat angles C4'-P-C4' energy: -34.893
flat angles P-C4'-P energy: -25.956
tors. eta vs tors. theta energy: -41.958
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: 3
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -550.336395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.336395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.683613 (E_RNA)
where:
Base-Base interactions energy: -376.037
where: short stacking energy: -147.242
Base-Backbone interact. energy: -0.503
local terms energy: -174.144030
where:
bonds (distance) C4'-P energy: -33.479
bonds (distance) P-C4' energy: -34.600
flat angles C4'-P-C4' energy: -36.451
flat angles P-C4'-P energy: -28.088
tors. eta vs tors. theta energy: -41.527
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -548.019710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.019710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.550230 (E_RNA)
where:
Base-Base interactions energy: -386.661
where: short stacking energy: -152.713
Base-Backbone interact. energy: 0.347
local terms energy: -162.236832
where:
bonds (distance) C4'-P energy: -38.144
bonds (distance) P-C4' energy: -34.731
flat angles C4'-P-C4' energy: -28.514
flat angles P-C4'-P energy: -20.398
tors. eta vs tors. theta energy: -40.450
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -507.550189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.550189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.547981 (E_RNA)
where:
Base-Base interactions energy: -345.625
where: short stacking energy: -139.215
Base-Backbone interact. energy: -0.328
local terms energy: -162.595367
where:
bonds (distance) C4'-P energy: -28.669
bonds (distance) P-C4' energy: -32.987
flat angles C4'-P-C4' energy: -40.517
flat angles P-C4'-P energy: -23.256
tors. eta vs tors. theta energy: -37.166
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: 5, replica: 6
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -492.822469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.822469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.085750 (E_RNA)
where:
Base-Base interactions energy: -342.901
where: short stacking energy: -133.752
Base-Backbone interact. energy: -1.596
local terms energy: -148.588863
where:
bonds (distance) C4'-P energy: -32.816
bonds (distance) P-C4' energy: -31.913
flat angles C4'-P-C4' energy: -27.428
flat angles P-C4'-P energy: -18.678
tors. eta vs tors. theta energy: -37.753
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: 2
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -444.403649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.403649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.051891 (E_RNA)
where:
Base-Base interactions energy: -302.258
where: short stacking energy: -120.689
Base-Backbone interact. energy: -0.356
local terms energy: -142.437860
where:
bonds (distance) C4'-P energy: -25.878
bonds (distance) P-C4' energy: -31.113
flat angles C4'-P-C4' energy: -32.305
flat angles P-C4'-P energy: -22.259
tors. eta vs tors. theta energy: -30.882
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -459.173320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.173320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.092705 (E_RNA)
where:
Base-Base interactions energy: -312.821
where: short stacking energy: -124.919
Base-Backbone interact. energy: 0.342
local terms energy: -147.614117
where:
bonds (distance) C4'-P energy: -25.000
bonds (distance) P-C4' energy: -33.180
flat angles C4'-P-C4' energy: -34.399
flat angles P-C4'-P energy: -19.715
tors. eta vs tors. theta energy: -35.319
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -398.307199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.307199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.603486 (E_RNA)
where:
Base-Base interactions energy: -278.279
where: short stacking energy: -110.263
Base-Backbone interact. energy: 4.002
local terms energy: -131.326557
where:
bonds (distance) C4'-P energy: -20.236
bonds (distance) P-C4' energy: -30.899
flat angles C4'-P-C4' energy: -29.531
flat angles P-C4'-P energy: -23.985
tors. eta vs tors. theta energy: -26.676
Dist. restrs. and SS energy: 7.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -401.065381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.065381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.486226 (E_RNA)
where:
Base-Base interactions energy: -259.916
where: short stacking energy: -100.195
Base-Backbone interact. energy: 1.032
local terms energy: -142.601622
where:
bonds (distance) C4'-P energy: -28.606
bonds (distance) P-C4' energy: -34.983
flat angles C4'-P-C4' energy: -31.594
flat angles P-C4'-P energy: -19.485
tors. eta vs tors. theta energy: -27.935
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -406.746305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.746305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.231759 (E_RNA)
where:
Base-Base interactions energy: -280.240
where: short stacking energy: -103.207
Base-Backbone interact. energy: -0.385
local terms energy: -126.606720
where:
bonds (distance) C4'-P energy: -24.393
bonds (distance) P-C4' energy: -24.285
flat angles C4'-P-C4' energy: -30.987
flat angles P-C4'-P energy: -20.597
tors. eta vs tors. theta energy: -26.344
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: 1, replica: 3
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -547.837396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.837396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.017720 (E_RNA)
where:
Base-Base interactions energy: -391.686
where: short stacking energy: -159.953
Base-Backbone interact. energy: -0.635
local terms energy: -156.696614
where:
bonds (distance) C4'-P energy: -29.734
bonds (distance) P-C4' energy: -31.854
flat angles C4'-P-C4' energy: -34.172
flat angles P-C4'-P energy: -22.382
tors. eta vs tors. theta energy: -38.555
Dist. restrs. and SS energy: 1.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -530.250685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.250685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.689187 (E_RNA)
where:
Base-Base interactions energy: -362.547
where: short stacking energy: -140.405
Base-Backbone interact. energy: -2.378
local terms energy: -165.763947
where:
bonds (distance) C4'-P energy: -28.901
bonds (distance) P-C4' energy: -32.780
flat angles C4'-P-C4' energy: -34.971
flat angles P-C4'-P energy: -22.995
tors. eta vs tors. theta energy: -46.118
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: 7
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -516.467700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.467700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.181946 (E_RNA)
where:
Base-Base interactions energy: -357.612
where: short stacking energy: -148.908
Base-Backbone interact. energy: -1.822
local terms energy: -157.748105
where:
bonds (distance) C4'-P energy: -27.390
bonds (distance) P-C4' energy: -36.272
flat angles C4'-P-C4' energy: -36.139
flat angles P-C4'-P energy: -20.124
tors. eta vs tors. theta energy: -37.823
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: 9
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -519.363322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.363322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.543021 (E_RNA)
where:
Base-Base interactions energy: -363.801
where: short stacking energy: -135.432
Base-Backbone interact. energy: -1.506
local terms energy: -154.235188
where:
bonds (distance) C4'-P energy: -36.153
bonds (distance) P-C4' energy: -31.799
flat angles C4'-P-C4' energy: -32.297
flat angles P-C4'-P energy: -21.825
tors. eta vs tors. theta energy: -32.161
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -505.803093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.803093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.493148 (E_RNA)
where:
Base-Base interactions energy: -342.258
where: short stacking energy: -129.619
Base-Backbone interact. energy: -1.426
local terms energy: -162.809686
where:
bonds (distance) C4'-P energy: -30.765
bonds (distance) P-C4' energy: -35.514
flat angles C4'-P-C4' energy: -32.647
flat angles P-C4'-P energy: -25.705
tors. eta vs tors. theta energy: -38.178
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: 2
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -461.162963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.162963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.151476 (E_RNA)
where:
Base-Base interactions energy: -328.956
where: short stacking energy: -126.640
Base-Backbone interact. energy: 0.260
local terms energy: -133.454960
where:
bonds (distance) C4'-P energy: -28.943
bonds (distance) P-C4' energy: -19.880
flat angles C4'-P-C4' energy: -32.528
flat angles P-C4'-P energy: -19.859
tors. eta vs tors. theta energy: -32.244
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: 7, replica: 8
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -452.608067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.608067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.941453 (E_RNA)
where:
Base-Base interactions energy: -299.718
where: short stacking energy: -113.735
Base-Backbone interact. energy: 0.691
local terms energy: -153.914744
where:
bonds (distance) C4'-P energy: -35.842
bonds (distance) P-C4' energy: -30.909
flat angles C4'-P-C4' energy: -39.035
flat angles P-C4'-P energy: -21.781
tors. eta vs tors. theta energy: -26.347
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: 10
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -421.496992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.496992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.793009 (E_RNA)
where:
Base-Base interactions energy: -275.559
where: short stacking energy: -109.759
Base-Backbone interact. energy: -0.699
local terms energy: -147.535063
where:
bonds (distance) C4'-P energy: -35.999
bonds (distance) P-C4' energy: -32.797
flat angles C4'-P-C4' energy: -28.068
flat angles P-C4'-P energy: -24.138
tors. eta vs tors. theta energy: -26.532
Dist. restrs. and SS energy: 2.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -413.127923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.127923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.682077 (E_RNA)
where:
Base-Base interactions energy: -283.796
where: short stacking energy: -104.249
Base-Backbone interact. energy: 1.648
local terms energy: -131.533681
where:
bonds (distance) C4'-P energy: -22.315
bonds (distance) P-C4' energy: -35.146
flat angles C4'-P-C4' energy: -23.867
flat angles P-C4'-P energy: -22.900
tors. eta vs tors. theta energy: -27.305
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -385.619755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.619755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.152871 (E_RNA)
where:
Base-Base interactions energy: -258.595
where: short stacking energy: -87.116
Base-Backbone interact. energy: 0.665
local terms energy: -128.223234
where:
bonds (distance) C4'-P energy: -25.662
bonds (distance) P-C4' energy: -36.373
flat angles C4'-P-C4' energy: -20.940
flat angles P-C4'-P energy: -20.574
tors. eta vs tors. theta energy: -24.674
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: 3
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -534.378472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.378472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.811601 (E_RNA)
where:
Base-Base interactions energy: -370.170
where: short stacking energy: -156.010
Base-Backbone interact. energy: 0.112
local terms energy: -164.753463
where:
bonds (distance) C4'-P energy: -29.142
bonds (distance) P-C4' energy: -31.434
flat angles C4'-P-C4' energy: -35.124
flat angles P-C4'-P energy: -27.415
tors. eta vs tors. theta energy: -41.639
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: 5
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -520.153330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.153330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.535080 (E_RNA)
where:
Base-Base interactions energy: -345.605
where: short stacking energy: -140.548
Base-Backbone interact. energy: -0.745
local terms energy: -174.185034
where:
bonds (distance) C4'-P energy: -35.623
bonds (distance) P-C4' energy: -38.230
flat angles C4'-P-C4' energy: -35.667
flat angles P-C4'-P energy: -21.399
tors. eta vs tors. theta energy: -43.266
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: 7
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -518.495885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.495885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.582263 (E_RNA)
where:
Base-Base interactions energy: -351.767
where: short stacking energy: -144.069
Base-Backbone interact. energy: 0.952
local terms energy: -168.767723
where:
bonds (distance) C4'-P energy: -29.741
bonds (distance) P-C4' energy: -36.629
flat angles C4'-P-C4' energy: -39.613
flat angles P-C4'-P energy: -21.225
tors. eta vs tors. theta energy: -41.559
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: 4, replica: 9
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -515.490898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.490898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.968347 (E_RNA)
where:
Base-Base interactions energy: -367.025
where: short stacking energy: -147.595
Base-Backbone interact. energy: -1.093
local terms energy: -147.850313
where:
bonds (distance) C4'-P energy: -26.548
bonds (distance) P-C4' energy: -30.499
flat angles C4'-P-C4' energy: -27.736
flat angles P-C4'-P energy: -23.535
tors. eta vs tors. theta energy: -39.532
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: 5, replica: 6
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -484.701684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.701684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.263217 (E_RNA)
where:
Base-Base interactions energy: -340.344
where: short stacking energy: -136.886
Base-Backbone interact. energy: -0.926
local terms energy: -143.993219
where:
bonds (distance) C4'-P energy: -20.516
bonds (distance) P-C4' energy: -30.462
flat angles C4'-P-C4' energy: -37.335
flat angles P-C4'-P energy: -17.970
tors. eta vs tors. theta energy: -37.710
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: 8
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -454.162411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.162411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.719453 (E_RNA)
where:
Base-Base interactions energy: -321.012
where: short stacking energy: -128.676
Base-Backbone interact. energy: -0.931
local terms energy: -132.775796
where:
bonds (distance) C4'-P energy: -30.484
bonds (distance) P-C4' energy: -29.522
flat angles C4'-P-C4' energy: -22.003
flat angles P-C4'-P energy: -17.976
tors. eta vs tors. theta energy: -32.790
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: 2
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -464.189943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.189943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.712705 (E_RNA)
where:
Base-Base interactions energy: -317.145
where: short stacking energy: -122.278
Base-Backbone interact. energy: -0.848
local terms energy: -146.719586
where:
bonds (distance) C4'-P energy: -33.525
bonds (distance) P-C4' energy: -27.439
flat angles C4'-P-C4' energy: -32.188
flat angles P-C4'-P energy: -21.316
tors. eta vs tors. theta energy: -32.252
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: 85
Temperature: 1.250000
Total energy: -422.708519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.708519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.896652 (E_RNA)
where:
Base-Base interactions energy: -286.374
where: short stacking energy: -116.284
Base-Backbone interact. energy: 0.345
local terms energy: -137.867949
where:
bonds (distance) C4'-P energy: -23.774
bonds (distance) P-C4' energy: -30.859
flat angles C4'-P-C4' energy: -30.590
flat angles P-C4'-P energy: -20.963
tors. eta vs tors. theta energy: -31.681
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: 10
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -400.190077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.190077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.539572 (E_RNA)
where:
Base-Base interactions energy: -271.690
where: short stacking energy: -96.316
Base-Backbone interact. energy: 0.949
local terms energy: -129.799114
where:
bonds (distance) C4'-P energy: -28.377
bonds (distance) P-C4' energy: -29.522
flat angles C4'-P-C4' energy: -27.190
flat angles P-C4'-P energy: -19.742
tors. eta vs tors. theta energy: -24.969
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: 10, replica: 1
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -404.171928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.171928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.972325 (E_RNA)
where:
Base-Base interactions energy: -290.788
where: short stacking energy: -109.219
Base-Backbone interact. energy: -2.059
local terms energy: -112.125585
where:
bonds (distance) C4'-P energy: -22.851
bonds (distance) P-C4' energy: -21.903
flat angles C4'-P-C4' energy: -29.271
flat angles P-C4'-P energy: -15.262
tors. eta vs tors. theta energy: -22.840
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -545.067150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.067150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.255203 (E_RNA)
where:
Base-Base interactions energy: -382.530
where: short stacking energy: -144.011
Base-Backbone interact. energy: -0.637
local terms energy: -162.088102
where:
bonds (distance) C4'-P energy: -23.008
bonds (distance) P-C4' energy: -34.000
flat angles C4'-P-C4' energy: -36.280
flat angles P-C4'-P energy: -26.859
tors. eta vs tors. theta energy: -41.941
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -521.157226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.157226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.599195 (E_RNA)
where:
Base-Base interactions energy: -345.457
where: short stacking energy: -144.335
Base-Backbone interact. energy: -0.928
local terms energy: -175.214346
where:
bonds (distance) C4'-P energy: -35.382
bonds (distance) P-C4' energy: -36.767
flat angles C4'-P-C4' energy: -36.537
flat angles P-C4'-P energy: -24.078
tors. eta vs tors. theta energy: -42.450
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: 9
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -536.768216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.768216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.456849 (E_RNA)
where:
Base-Base interactions energy: -361.941
where: short stacking energy: -151.563
Base-Backbone interact. energy: -1.031
local terms energy: -174.485496
where:
bonds (distance) C4'-P energy: -34.554
bonds (distance) P-C4' energy: -35.633
flat angles C4'-P-C4' energy: -34.053
flat angles P-C4'-P energy: -27.490
tors. eta vs tors. theta energy: -42.755
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: 7
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -501.878872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.878872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.293586 (E_RNA)
where:
Base-Base interactions energy: -345.608
where: short stacking energy: -140.094
Base-Backbone interact. energy: -0.464
local terms energy: -156.221083
where:
bonds (distance) C4'-P energy: -32.667
bonds (distance) P-C4' energy: -21.489
flat angles C4'-P-C4' energy: -37.459
flat angles P-C4'-P energy: -18.607
tors. eta vs tors. theta energy: -45.999
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: 5, replica: 6
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -496.036057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.036057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.441631 (E_RNA)
where:
Base-Base interactions energy: -329.367
where: short stacking energy: -133.861
Base-Backbone interact. energy: -1.669
local terms energy: -165.405670
where:
bonds (distance) C4'-P energy: -33.089
bonds (distance) P-C4' energy: -32.415
flat angles C4'-P-C4' energy: -33.592
flat angles P-C4'-P energy: -25.467
tors. eta vs tors. theta energy: -40.843
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: 8
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -482.539631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.539631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.908891 (E_RNA)
where:
Base-Base interactions energy: -330.270
where: short stacking energy: -133.357
Base-Backbone interact. energy: 0.265
local terms energy: -152.904313
where:
bonds (distance) C4'-P energy: -31.125
bonds (distance) P-C4' energy: -31.532
flat angles C4'-P-C4' energy: -31.178
flat angles P-C4'-P energy: -23.727
tors. eta vs tors. theta energy: -35.341
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: 4
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -461.669295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.669295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.669295 (E_RNA)
where:
Base-Base interactions energy: -313.966
where: short stacking energy: -131.602
Base-Backbone interact. energy: -0.257
local terms energy: -147.447253
where:
bonds (distance) C4'-P energy: -31.001
bonds (distance) P-C4' energy: -32.741
flat angles C4'-P-C4' energy: -29.980
flat angles P-C4'-P energy: -17.574
tors. eta vs tors. theta energy: -36.150
Dist. restrs. and SS energy: 0.000 (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: 2
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -458.399455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.399455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.964984 (E_RNA)
where:
Base-Base interactions energy: -322.056
where: short stacking energy: -120.025
Base-Backbone interact. energy: -0.777
local terms energy: -136.132153
where:
bonds (distance) C4'-P energy: -19.285
bonds (distance) P-C4' energy: -24.641
flat angles C4'-P-C4' energy: -34.023
flat angles P-C4'-P energy: -18.787
tors. eta vs tors. theta energy: -39.396
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -401.874042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.874042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.424706 (E_RNA)
where:
Base-Base interactions energy: -284.669
where: short stacking energy: -112.338
Base-Backbone interact. energy: 0.086
local terms energy: -117.842641
where:
bonds (distance) C4'-P energy: -25.743
bonds (distance) P-C4' energy: -30.375
flat angles C4'-P-C4' energy: -31.857
flat angles P-C4'-P energy: -10.490
tors. eta vs tors. theta energy: -19.378
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -409.414660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.414660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.796720 (E_RNA)
where:
Base-Base interactions energy: -288.421
where: short stacking energy: -119.762
Base-Backbone interact. energy: 1.809
local terms energy: -123.184579
where:
bonds (distance) C4'-P energy: -13.044
bonds (distance) P-C4' energy: -25.793
flat angles C4'-P-C4' energy: -31.351
flat angles P-C4'-P energy: -15.324
tors. eta vs tors. theta energy: -37.672
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -559.484034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.484034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.783590 (E_RNA)
where:
Base-Base interactions energy: -387.423
where: short stacking energy: -148.047
Base-Backbone interact. energy: -1.682
local terms energy: -170.678367
where:
bonds (distance) C4'-P energy: -35.018
bonds (distance) P-C4' energy: -37.251
flat angles C4'-P-C4' energy: -41.607
flat angles P-C4'-P energy: -15.997
tors. eta vs tors. theta energy: -40.806
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -545.971192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.971192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.189393 (E_RNA)
where:
Base-Base interactions energy: -376.110
where: short stacking energy: -150.151
Base-Backbone interact. energy: -2.551
local terms energy: -167.528376
where:
bonds (distance) C4'-P energy: -35.458
bonds (distance) P-C4' energy: -25.761
flat angles C4'-P-C4' energy: -35.829
flat angles P-C4'-P energy: -29.784
tors. eta vs tors. theta energy: -40.697
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: 5
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -506.045889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.045889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.273985 (E_RNA)
where:
Base-Base interactions energy: -342.497
where: short stacking energy: -141.722
Base-Backbone interact. energy: -1.098
local terms energy: -162.679319
where:
bonds (distance) C4'-P energy: -28.844
bonds (distance) P-C4' energy: -30.727
flat angles C4'-P-C4' energy: -38.265
flat angles P-C4'-P energy: -24.422
tors. eta vs tors. theta energy: -40.422
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: 6
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -502.993748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.993748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.118840 (E_RNA)
where:
Base-Base interactions energy: -344.891
where: short stacking energy: -136.742
Base-Backbone interact. energy: -0.319
local terms energy: -157.909020
where:
bonds (distance) C4'-P energy: -28.061
bonds (distance) P-C4' energy: -30.669
flat angles C4'-P-C4' energy: -36.722
flat angles P-C4'-P energy: -18.174
tors. eta vs tors. theta energy: -44.284
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: 5, replica: 7
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -481.835212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.835212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.030108 (E_RNA)
where:
Base-Base interactions energy: -332.740
where: short stacking energy: -131.292
Base-Backbone interact. energy: -1.374
local terms energy: -147.916271
where:
bonds (distance) C4'-P energy: -27.588
bonds (distance) P-C4' energy: -26.612
flat angles C4'-P-C4' energy: -33.424
flat angles P-C4'-P energy: -24.335
tors. eta vs tors. theta energy: -35.958
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: 6, replica: 8
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -478.415031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.415031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.064683 (E_RNA)
where:
Base-Base interactions energy: -330.841
where: short stacking energy: -135.653
Base-Backbone interact. energy: -1.172
local terms energy: -147.051596
where:
bonds (distance) C4'-P energy: -26.965
bonds (distance) P-C4' energy: -30.760
flat angles C4'-P-C4' energy: -36.602
flat angles P-C4'-P energy: -13.241
tors. eta vs tors. theta energy: -39.483
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: 4
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -460.335346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.335346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.713076 (E_RNA)
where:
Base-Base interactions energy: -317.657
where: short stacking energy: -122.768
Base-Backbone interact. energy: -1.051
local terms energy: -142.005035
where:
bonds (distance) C4'-P energy: -31.669
bonds (distance) P-C4' energy: -33.137
flat angles C4'-P-C4' energy: -33.023
flat angles P-C4'-P energy: -13.480
tors. eta vs tors. theta energy: -30.696
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: 2
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -473.803968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.803968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.525175 (E_RNA)
where:
Base-Base interactions energy: -325.162
where: short stacking energy: -128.488
Base-Backbone interact. energy: -0.341
local terms energy: -149.021871
where:
bonds (distance) C4'-P energy: -33.022
bonds (distance) P-C4' energy: -29.669
flat angles C4'-P-C4' energy: -30.982
flat angles P-C4'-P energy: -21.285
tors. eta vs tors. theta energy: -34.064
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -418.967169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.967169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.568380 (E_RNA)
where:
Base-Base interactions energy: -312.119
where: short stacking energy: -117.713
Base-Backbone interact. energy: -0.602
local terms energy: -106.847996
where:
bonds (distance) C4'-P energy: -21.408
bonds (distance) P-C4' energy: -21.410
flat angles C4'-P-C4' energy: -29.546
flat angles P-C4'-P energy: -6.293
tors. eta vs tors. theta energy: -28.190
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: 10
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -421.414325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.414325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.079756 (E_RNA)
where:
Base-Base interactions energy: -284.806
where: short stacking energy: -112.477
Base-Backbone interact. energy: 0.400
local terms energy: -137.674069
where:
bonds (distance) C4'-P energy: -23.547
bonds (distance) P-C4' energy: -28.692
flat angles C4'-P-C4' energy: -31.376
flat angles P-C4'-P energy: -22.855
tors. eta vs tors. theta energy: -31.203
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: 9
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -567.231489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.231489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.892794 (E_RNA)
where:
Base-Base interactions energy: -401.518
where: short stacking energy: -146.606
Base-Backbone interact. energy: 0.337
local terms energy: -166.711755
where:
bonds (distance) C4'-P energy: -29.893
bonds (distance) P-C4' energy: -38.199
flat angles C4'-P-C4' energy: -32.325
flat angles P-C4'-P energy: -22.295
tors. eta vs tors. theta energy: -44.000
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: 3
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -546.203620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.203620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.649174 (E_RNA)
where:
Base-Base interactions energy: -389.310
where: short stacking energy: -153.874
Base-Backbone interact. energy: -1.385
local terms energy: -155.954364
where:
bonds (distance) C4'-P energy: -30.580
bonds (distance) P-C4' energy: -30.846
flat angles C4'-P-C4' energy: -34.157
flat angles P-C4'-P energy: -18.035
tors. eta vs tors. theta energy: -42.336
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: 3, replica: 6
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -512.794877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.794877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.028855 (E_RNA)
where:
Base-Base interactions energy: -344.944
where: short stacking energy: -137.745
Base-Backbone interact. energy: -2.528
local terms energy: -165.557656
where:
bonds (distance) C4'-P energy: -35.324
bonds (distance) P-C4' energy: -29.266
flat angles C4'-P-C4' energy: -35.451
flat angles P-C4'-P energy: -24.703
tors. eta vs tors. theta energy: -40.815
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: 5
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -498.252439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.252439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.716235 (E_RNA)
where:
Base-Base interactions energy: -335.064
where: short stacking energy: -146.833
Base-Backbone interact. energy: -0.256
local terms energy: -163.396178
where:
bonds (distance) C4'-P energy: -30.131
bonds (distance) P-C4' energy: -31.743
flat angles C4'-P-C4' energy: -35.630
flat angles P-C4'-P energy: -23.630
tors. eta vs tors. theta energy: -42.263
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: 8
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -483.647942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.647942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.905031 (E_RNA)
where:
Base-Base interactions energy: -324.393
where: short stacking energy: -136.108
Base-Backbone interact. energy: -1.057
local terms energy: -158.454940
where:
bonds (distance) C4'-P energy: -33.496
bonds (distance) P-C4' energy: -29.660
flat angles C4'-P-C4' energy: -38.947
flat angles P-C4'-P energy: -15.671
tors. eta vs tors. theta energy: -40.682
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: 7
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -474.952697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.952697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.369733 (E_RNA)
where:
Base-Base interactions energy: -315.559
where: short stacking energy: -134.417
Base-Backbone interact. energy: -0.385
local terms energy: -159.425061
where:
bonds (distance) C4'-P energy: -31.668
bonds (distance) P-C4' energy: -36.108
flat angles C4'-P-C4' energy: -28.482
flat angles P-C4'-P energy: -28.325
tors. eta vs tors. theta energy: -34.843
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: 88
Temperature: 1.200000
Total energy: -490.799199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.799199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.927512 (E_RNA)
where:
Base-Base interactions energy: -337.673
where: short stacking energy: -136.925
Base-Backbone interact. energy: -1.060
local terms energy: -153.194771
where:
bonds (distance) C4'-P energy: -33.032
bonds (distance) P-C4' energy: -30.723
flat angles C4'-P-C4' energy: -30.894
flat angles P-C4'-P energy: -18.207
tors. eta vs tors. theta energy: -40.339
Dist. restrs. and SS energy: 1.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -433.401674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.401674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.522942 (E_RNA)
where:
Base-Base interactions energy: -290.953
where: short stacking energy: -116.510
Base-Backbone interact. energy: -0.758
local terms energy: -141.812032
where:
bonds (distance) C4'-P energy: -31.899
bonds (distance) P-C4' energy: -23.488
flat angles C4'-P-C4' energy: -30.570
flat angles P-C4'-P energy: -25.522
tors. eta vs tors. theta energy: -30.333
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -395.506743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.506743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.736218 (E_RNA)
where:
Base-Base interactions energy: -286.311
where: short stacking energy: -112.330
Base-Backbone interact. energy: 0.145
local terms energy: -109.570224
where:
bonds (distance) C4'-P energy: -19.869
bonds (distance) P-C4' energy: -21.552
flat angles C4'-P-C4' energy: -25.115
flat angles P-C4'-P energy: -16.251
tors. eta vs tors. theta energy: -26.784
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -386.728837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.728837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.034987 (E_RNA)
where:
Base-Base interactions energy: -278.072
where: short stacking energy: -99.938
Base-Backbone interact. energy: 0.179
local terms energy: -109.141907
where:
bonds (distance) C4'-P energy: -22.336
bonds (distance) P-C4' energy: -27.626
flat angles C4'-P-C4' energy: -35.610
flat angles P-C4'-P energy: -3.365
tors. eta vs tors. theta energy: -20.204
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: 1, replica: 9
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -542.526306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.526306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.045394 (E_RNA)
where:
Base-Base interactions energy: -396.398
where: short stacking energy: -143.866
Base-Backbone interact. energy: -0.716
local terms energy: -145.931060
where:
bonds (distance) C4'-P energy: -21.719
bonds (distance) P-C4' energy: -35.351
flat angles C4'-P-C4' energy: -31.703
flat angles P-C4'-P energy: -21.321
tors. eta vs tors. theta energy: -35.837
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -539.307497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.307497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.608361 (E_RNA)
where:
Base-Base interactions energy: -371.856
where: short stacking energy: -147.627
Base-Backbone interact. energy: -0.419
local terms energy: -167.333785
where:
bonds (distance) C4'-P energy: -32.166
bonds (distance) P-C4' energy: -34.933
flat angles C4'-P-C4' energy: -37.262
flat angles P-C4'-P energy: -23.223
tors. eta vs tors. theta energy: -39.750
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: 6
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -528.989881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.989881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.700280 (E_RNA)
where:
Base-Base interactions energy: -370.994
where: short stacking energy: -155.024
Base-Backbone interact. energy: -0.827
local terms energy: -157.879302
where:
bonds (distance) C4'-P energy: -33.959
bonds (distance) P-C4' energy: -29.516
flat angles C4'-P-C4' energy: -31.769
flat angles P-C4'-P energy: -17.933
tors. eta vs tors. theta energy: -44.702
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -488.687969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.687969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.153787 (E_RNA)
where:
Base-Base interactions energy: -344.300
where: short stacking energy: -134.899
Base-Backbone interact. energy: -0.620
local terms energy: -144.233634
where:
bonds (distance) C4'-P energy: -27.079
bonds (distance) P-C4' energy: -25.818
flat angles C4'-P-C4' energy: -34.274
flat angles P-C4'-P energy: -24.426
tors. eta vs tors. theta energy: -32.636
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: 89
Temperature: 1.100000
Total energy: -473.670720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.670720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.892114 (E_RNA)
where:
Base-Base interactions energy: -319.111
where: short stacking energy: -133.644
Base-Backbone interact. energy: -1.372
local terms energy: -153.408358
where:
bonds (distance) C4'-P energy: -30.307
bonds (distance) P-C4' energy: -27.988
flat angles C4'-P-C4' energy: -32.520
flat angles P-C4'-P energy: -20.506
tors. eta vs tors. theta energy: -42.087
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: 2
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -469.906394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.906394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.831609 (E_RNA)
where:
Base-Base interactions energy: -327.034
where: short stacking energy: -131.647
Base-Backbone interact. energy: -0.223
local terms energy: -143.574754
where:
bonds (distance) C4'-P energy: -27.250
bonds (distance) P-C4' energy: -26.800
flat angles C4'-P-C4' energy: -31.324
flat angles P-C4'-P energy: -24.946
tors. eta vs tors. theta energy: -33.254
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: 7, replica: 7
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -454.654987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.654987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.405071 (E_RNA)
where:
Base-Base interactions energy: -316.611
where: short stacking energy: -123.205
Base-Backbone interact. energy: -0.591
local terms energy: -138.202265
where:
bonds (distance) C4'-P energy: -26.142
bonds (distance) P-C4' energy: -31.535
flat angles C4'-P-C4' energy: -28.034
flat angles P-C4'-P energy: -23.822
tors. eta vs tors. theta energy: -28.669
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -419.480691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.480691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.766912 (E_RNA)
where:
Base-Base interactions energy: -287.737
where: short stacking energy: -110.145
Base-Backbone interact. energy: -0.807
local terms energy: -131.223366
where:
bonds (distance) C4'-P energy: -24.807
bonds (distance) P-C4' energy: -31.308
flat angles C4'-P-C4' energy: -27.824
flat angles P-C4'-P energy: -21.775
tors. eta vs tors. theta energy: -25.509
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -420.279049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.279049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.783359 (E_RNA)
where:
Base-Base interactions energy: -298.388
where: short stacking energy: -121.658
Base-Backbone interact. energy: -1.486
local terms energy: -120.908995
where:
bonds (distance) C4'-P energy: -26.936
bonds (distance) P-C4' energy: -13.767
flat angles C4'-P-C4' energy: -30.619
flat angles P-C4'-P energy: -19.626
tors. eta vs tors. theta energy: -29.962
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -409.546483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.546483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.915609 (E_RNA)
where:
Base-Base interactions energy: -284.723
where: short stacking energy: -104.858
Base-Backbone interact. energy: -1.293
local terms energy: -123.900185
where:
bonds (distance) C4'-P energy: -22.997
bonds (distance) P-C4' energy: -28.039
flat angles C4'-P-C4' energy: -32.237
flat angles P-C4'-P energy: -9.057
tors. eta vs tors. theta energy: -31.570
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -560.743859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.743859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.766911 (E_RNA)
where:
Base-Base interactions energy: -398.718
where: short stacking energy: -150.299
Base-Backbone interact. energy: -0.729
local terms energy: -162.319509
where:
bonds (distance) C4'-P energy: -35.660
bonds (distance) P-C4' energy: -36.292
flat angles C4'-P-C4' energy: -33.266
flat angles P-C4'-P energy: -17.701
tors. eta vs tors. theta energy: -39.400
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: 2, replica: 3
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -539.688538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.688538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.160981 (E_RNA)
where:
Base-Base interactions energy: -376.430
where: short stacking energy: -144.425
Base-Backbone interact. energy: -0.611
local terms energy: -163.119426
where:
bonds (distance) C4'-P energy: -34.412
bonds (distance) P-C4' energy: -35.913
flat angles C4'-P-C4' energy: -31.698
flat angles P-C4'-P energy: -21.948
tors. eta vs tors. theta energy: -39.149
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: 6
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -528.520072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.520072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.875500 (E_RNA)
where:
Base-Base interactions energy: -345.106
where: short stacking energy: -151.294
Base-Backbone interact. energy: 0.678
local terms energy: -184.447525
where:
bonds (distance) C4'-P energy: -38.194
bonds (distance) P-C4' energy: -34.757
flat angles C4'-P-C4' energy: -38.103
flat angles P-C4'-P energy: -25.719
tors. eta vs tors. theta energy: -47.675
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: 8
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -491.853521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.853521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.280354 (E_RNA)
where:
Base-Base interactions energy: -330.463
where: short stacking energy: -143.110
Base-Backbone interact. energy: -0.540
local terms energy: -161.277680
where:
bonds (distance) C4'-P energy: -27.771
bonds (distance) P-C4' energy: -28.337
flat angles C4'-P-C4' energy: -35.584
flat angles P-C4'-P energy: -28.117
tors. eta vs tors. theta energy: -41.470
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: 2
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -501.064449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.064449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.336545 (E_RNA)
where:
Base-Base interactions energy: -351.091
where: short stacking energy: -141.009
Base-Backbone interact. energy: 0.511
local terms energy: -151.756285
where:
bonds (distance) C4'-P energy: -32.084
bonds (distance) P-C4' energy: -32.987
flat angles C4'-P-C4' energy: -31.463
flat angles P-C4'-P energy: -15.215
tors. eta vs tors. theta energy: -40.008
Dist. restrs. and SS energy: 1.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -449.892968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.892968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.259461 (E_RNA)
where:
Base-Base interactions energy: -307.984
where: short stacking energy: -126.529
Base-Backbone interact. energy: -0.120
local terms energy: -142.155671
where:
bonds (distance) C4'-P energy: -23.352
bonds (distance) P-C4' energy: -32.482
flat angles C4'-P-C4' energy: -29.179
flat angles P-C4'-P energy: -24.028
tors. eta vs tors. theta energy: -33.115
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -429.543455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.543455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.235507 (E_RNA)
where:
Base-Base interactions energy: -273.730
where: short stacking energy: -115.374
Base-Backbone interact. energy: -0.978
local terms energy: -155.526897
where:
bonds (distance) C4'-P energy: -31.321
bonds (distance) P-C4' energy: -31.860
flat angles C4'-P-C4' energy: -35.852
flat angles P-C4'-P energy: -22.529
tors. eta vs tors. theta energy: -33.965
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -430.407525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.407525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.924927 (E_RNA)
where:
Base-Base interactions energy: -306.117
where: short stacking energy: -118.443
Base-Backbone interact. energy: -0.623
local terms energy: -124.185120
where:
bonds (distance) C4'-P energy: -27.322
bonds (distance) P-C4' energy: -29.232
flat angles C4'-P-C4' energy: -24.387
flat angles P-C4'-P energy: -17.263
tors. eta vs tors. theta energy: -25.982
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -406.325482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.325482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.515784 (E_RNA)
where:
Base-Base interactions energy: -287.833
where: short stacking energy: -101.625
Base-Backbone interact. energy: -1.245
local terms energy: -117.437261
where:
bonds (distance) C4'-P energy: -23.653
bonds (distance) P-C4' energy: -35.122
flat angles C4'-P-C4' energy: -21.719
flat angles P-C4'-P energy: -14.582
tors. eta vs tors. theta energy: -22.361
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: 10, replica: 4
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -400.217126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.217126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.533007 (E_RNA)
where:
Base-Base interactions energy: -285.515
where: short stacking energy: -99.396
Base-Backbone interact. energy: -1.279
local terms energy: -113.739452
where:
bonds (distance) C4'-P energy: -22.578
bonds (distance) P-C4' energy: -22.273
flat angles C4'-P-C4' energy: -28.625
flat angles P-C4'-P energy: -11.829
tors. eta vs tors. theta energy: -28.433
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: 1, replica: 9
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -560.130604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.130604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.802344 (E_RNA)
where:
Base-Base interactions energy: -390.004
where: short stacking energy: -143.376
Base-Backbone interact. energy: -1.034
local terms energy: -169.764660
where:
bonds (distance) C4'-P energy: -37.576
bonds (distance) P-C4' energy: -34.922
flat angles C4'-P-C4' energy: -36.861
flat angles P-C4'-P energy: -18.714
tors. eta vs tors. theta energy: -41.693
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: 2, replica: 3
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -551.278051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.278051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.946534 (E_RNA)
where:
Base-Base interactions energy: -372.750
where: short stacking energy: -149.665
Base-Backbone interact. energy: -1.408
local terms energy: -177.789186
where:
bonds (distance) C4'-P energy: -35.113
bonds (distance) P-C4' energy: -37.771
flat angles C4'-P-C4' energy: -38.590
flat angles P-C4'-P energy: -18.862
tors. eta vs tors. theta energy: -47.454
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -509.926436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.926436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.097180 (E_RNA)
where:
Base-Base interactions energy: -359.906
where: short stacking energy: -149.093
Base-Backbone interact. energy: 1.290
local terms energy: -151.480473
where:
bonds (distance) C4'-P energy: -27.202
bonds (distance) P-C4' energy: -34.971
flat angles C4'-P-C4' energy: -31.968
flat angles P-C4'-P energy: -15.586
tors. eta vs tors. theta energy: -41.754
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: 4, replica: 2
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -501.766381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.766381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.606950 (E_RNA)
where:
Base-Base interactions energy: -348.546
where: short stacking energy: -155.184
Base-Backbone interact. energy: -0.850
local terms energy: -153.211706
where:
bonds (distance) C4'-P energy: -33.531
bonds (distance) P-C4' energy: -16.331
flat angles C4'-P-C4' energy: -38.102
flat angles P-C4'-P energy: -22.205
tors. eta vs tors. theta energy: -43.042
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: 8
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -458.339923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.339923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.898014 (E_RNA)
where:
Base-Base interactions energy: -299.154
where: short stacking energy: -122.125
Base-Backbone interact. energy: -0.386
local terms energy: -159.358312
where:
bonds (distance) C4'-P energy: -35.948
bonds (distance) P-C4' energy: -30.072
flat angles C4'-P-C4' energy: -29.169
flat angles P-C4'-P energy: -25.162
tors. eta vs tors. theta energy: -39.007
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: 10
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -449.210478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.210478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.685433 (E_RNA)
where:
Base-Base interactions energy: -301.852
where: short stacking energy: -114.455
Base-Backbone interact. energy: -1.637
local terms energy: -146.196989
where:
bonds (distance) C4'-P energy: -34.417
bonds (distance) P-C4' energy: -30.263
flat angles C4'-P-C4' energy: -26.237
flat angles P-C4'-P energy: -27.146
tors. eta vs tors. theta energy: -28.133
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: 5
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -457.996838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.996838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.864601 (E_RNA)
where:
Base-Base interactions energy: -320.859
where: short stacking energy: -134.841
Base-Backbone interact. energy: -0.734
local terms energy: -137.271009
where:
bonds (distance) C4'-P energy: -29.924
bonds (distance) P-C4' energy: -23.034
flat angles C4'-P-C4' energy: -29.344
flat angles P-C4'-P energy: -24.230
tors. eta vs tors. theta energy: -30.739
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: 8, replica: 7
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -432.072551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.072551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.172819 (E_RNA)
where:
Base-Base interactions energy: -305.672
where: short stacking energy: -114.209
Base-Backbone interact. energy: 1.346
local terms energy: -127.846239
where:
bonds (distance) C4'-P energy: -14.868
bonds (distance) P-C4' energy: -26.806
flat angles C4'-P-C4' energy: -33.066
flat angles P-C4'-P energy: -19.500
tors. eta vs tors. theta energy: -33.607
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -413.995982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.995982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.423088 (E_RNA)
where:
Base-Base interactions energy: -290.274
where: short stacking energy: -108.453
Base-Backbone interact. energy: -0.195
local terms energy: -123.954198
where:
bonds (distance) C4'-P energy: -26.235
bonds (distance) P-C4' energy: -29.520
flat angles C4'-P-C4' energy: -32.607
flat angles P-C4'-P energy: -13.684
tors. eta vs tors. theta energy: -21.908
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -370.207964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.207964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.741234 (E_RNA)
where:
Base-Base interactions energy: -260.632
where: short stacking energy: -89.754
Base-Backbone interact. energy: -0.404
local terms energy: -112.705530
where:
bonds (distance) C4'-P energy: -18.867
bonds (distance) P-C4' energy: -28.869
flat angles C4'-P-C4' energy: -26.156
flat angles P-C4'-P energy: -18.876
tors. eta vs tors. theta energy: -19.938
Dist. restrs. and SS energy: 3.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -553.476938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.476938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.742763 (E_RNA)
where:
Base-Base interactions energy: -378.945
where: short stacking energy: -151.862
Base-Backbone interact. energy: -0.334
local terms energy: -174.463955
where:
bonds (distance) C4'-P energy: -34.908
bonds (distance) P-C4' energy: -35.503
flat angles C4'-P-C4' energy: -38.881
flat angles P-C4'-P energy: -23.633
tors. eta vs tors. theta energy: -41.539
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -551.147682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.147682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.894564 (E_RNA)
where:
Base-Base interactions energy: -389.174
where: short stacking energy: -159.757
Base-Backbone interact. energy: -0.522
local terms energy: -162.198894
where:
bonds (distance) C4'-P energy: -31.248
bonds (distance) P-C4' energy: -33.178
flat angles C4'-P-C4' energy: -34.574
flat angles P-C4'-P energy: -17.584
tors. eta vs tors. theta energy: -45.615
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: 3, replica: 2
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -517.580437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.580437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.177922 (E_RNA)
where:
Base-Base interactions energy: -359.507
where: short stacking energy: -137.432
Base-Backbone interact. energy: 0.285
local terms energy: -158.956006
where:
bonds (distance) C4'-P energy: -33.197
bonds (distance) P-C4' energy: -27.769
flat angles C4'-P-C4' energy: -40.188
flat angles P-C4'-P energy: -18.247
tors. eta vs tors. theta energy: -39.554
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -505.788840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.788840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.373599 (E_RNA)
where:
Base-Base interactions energy: -344.876
where: short stacking energy: -131.303
Base-Backbone interact. energy: -0.432
local terms energy: -161.066296
where:
bonds (distance) C4'-P energy: -26.908
bonds (distance) P-C4' energy: -33.501
flat angles C4'-P-C4' energy: -38.753
flat angles P-C4'-P energy: -22.178
tors. eta vs tors. theta energy: -39.726
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: 8
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -460.563031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.563031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.718128 (E_RNA)
where:
Base-Base interactions energy: -304.832
where: short stacking energy: -110.493
Base-Backbone interact. energy: 0.649
local terms energy: -157.535366
where:
bonds (distance) C4'-P energy: -34.050
bonds (distance) P-C4' energy: -34.791
flat angles C4'-P-C4' energy: -34.635
flat angles P-C4'-P energy: -22.662
tors. eta vs tors. theta energy: -31.398
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: 6, replica: 10
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -447.480045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.480045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.162709 (E_RNA)
where:
Base-Base interactions energy: -298.152
where: short stacking energy: -122.058
Base-Backbone interact. energy: -0.249
local terms energy: -149.762017
where:
bonds (distance) C4'-P energy: -27.264
bonds (distance) P-C4' energy: -30.206
flat angles C4'-P-C4' energy: -31.093
flat angles P-C4'-P energy: -24.292
tors. eta vs tors. theta energy: -36.907
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: 7
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -448.158451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.158451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.575910 (E_RNA)
where:
Base-Base interactions energy: -310.581
where: short stacking energy: -120.654
Base-Backbone interact. energy: -0.856
local terms energy: -138.138032
where:
bonds (distance) C4'-P energy: -24.372
bonds (distance) P-C4' energy: -29.151
flat angles C4'-P-C4' energy: -37.607
flat angles P-C4'-P energy: -16.496
tors. eta vs tors. theta energy: -30.513
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: 8, replica: 5
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -415.713653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.713653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.076831 (E_RNA)
where:
Base-Base interactions energy: -281.738
where: short stacking energy: -99.363
Base-Backbone interact. energy: 1.089
local terms energy: -135.427375
where:
bonds (distance) C4'-P energy: -21.368
bonds (distance) P-C4' energy: -36.936
flat angles C4'-P-C4' energy: -25.624
flat angles P-C4'-P energy: -18.361
tors. eta vs tors. theta energy: -33.138
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -434.332102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.332102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.078659 (E_RNA)
where:
Base-Base interactions energy: -292.257
where: short stacking energy: -120.596
Base-Backbone interact. energy: -0.289
local terms energy: -142.532143
where:
bonds (distance) C4'-P energy: -28.548
bonds (distance) P-C4' energy: -30.277
flat angles C4'-P-C4' energy: -32.848
flat angles P-C4'-P energy: -20.348
tors. eta vs tors. theta energy: -30.512
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -383.718079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.718079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.383741 (E_RNA)
where:
Base-Base interactions energy: -267.115
where: short stacking energy: -91.897
Base-Backbone interact. energy: -2.413
local terms energy: -114.855629
where:
bonds (distance) C4'-P energy: -27.087
bonds (distance) P-C4' energy: -16.414
flat angles C4'-P-C4' energy: -27.453
flat angles P-C4'-P energy: -18.498
tors. eta vs tors. theta energy: -25.404
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -552.721626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.721626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.241483 (E_RNA)
where:
Base-Base interactions energy: -378.955
where: short stacking energy: -153.535
Base-Backbone interact. energy: -1.391
local terms energy: -172.895813
where:
bonds (distance) C4'-P energy: -33.616
bonds (distance) P-C4' energy: -36.530
flat angles C4'-P-C4' energy: -33.793
flat angles P-C4'-P energy: -23.907
tors. eta vs tors. theta energy: -45.051
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -551.976033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.976033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.832839 (E_RNA)
where:
Base-Base interactions energy: -377.289
where: short stacking energy: -131.092
Base-Backbone interact. energy: -0.820
local terms energy: -174.724540
where:
bonds (distance) C4'-P energy: -32.267
bonds (distance) P-C4' energy: -38.748
flat angles C4'-P-C4' energy: -38.584
flat angles P-C4'-P energy: -25.781
tors. eta vs tors. theta energy: -39.344
Dist. restrs. and SS energy: 0.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -512.304144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.304144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.660726 (E_RNA)
where:
Base-Base interactions energy: -357.999
where: short stacking energy: -151.223
Base-Backbone interact. energy: -0.902
local terms energy: -153.759775
where:
bonds (distance) C4'-P energy: -28.578
bonds (distance) P-C4' energy: -31.182
flat angles C4'-P-C4' energy: -35.904
flat angles P-C4'-P energy: -17.128
tors. eta vs tors. theta energy: -40.967
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: 4, replica: 8
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -473.388932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.388932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.982172 (E_RNA)
where:
Base-Base interactions energy: -336.490
where: short stacking energy: -127.968
Base-Backbone interact. energy: -0.968
local terms energy: -136.524620
where:
bonds (distance) C4'-P energy: -28.536
bonds (distance) P-C4' energy: -27.251
flat angles C4'-P-C4' energy: -33.186
flat angles P-C4'-P energy: -17.867
tors. eta vs tors. theta energy: -29.685
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: 6
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -478.524139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.524139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.980298 (E_RNA)
where:
Base-Base interactions energy: -342.535
where: short stacking energy: -139.186
Base-Backbone interact. energy: 2.072
local terms energy: -138.517422
where:
bonds (distance) C4'-P energy: -32.078
bonds (distance) P-C4' energy: -27.188
flat angles C4'-P-C4' energy: -24.861
flat angles P-C4'-P energy: -15.895
tors. eta vs tors. theta energy: -38.496
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -456.196410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.196410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.405797 (E_RNA)
where:
Base-Base interactions energy: -311.048
where: short stacking energy: -133.414
Base-Backbone interact. energy: -1.926
local terms energy: -143.432443
where:
bonds (distance) C4'-P energy: -32.762
bonds (distance) P-C4' energy: -30.739
flat angles C4'-P-C4' energy: -31.013
flat angles P-C4'-P energy: -13.379
tors. eta vs tors. theta energy: -35.540
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -462.862885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.862885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.589073 (E_RNA)
where:
Base-Base interactions energy: -310.773
where: short stacking energy: -124.369
Base-Backbone interact. energy: 0.449
local terms energy: -153.264368
where:
bonds (distance) C4'-P energy: -32.689
bonds (distance) P-C4' energy: -37.941
flat angles C4'-P-C4' energy: -30.843
flat angles P-C4'-P energy: -19.935
tors. eta vs tors. theta energy: -31.857
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -423.845284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.845284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.047466 (E_RNA)
where:
Base-Base interactions energy: -293.504
where: short stacking energy: -122.879
Base-Backbone interact. energy: -0.354
local terms energy: -130.189389
where:
bonds (distance) C4'-P energy: -29.392
bonds (distance) P-C4' energy: -25.693
flat angles C4'-P-C4' energy: -31.191
flat angles P-C4'-P energy: -13.582
tors. eta vs tors. theta energy: -30.332
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: 9, replica: 1
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -408.426790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.426790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.124682 (E_RNA)
where:
Base-Base interactions energy: -282.854
where: short stacking energy: -103.505
Base-Backbone interact. energy: 0.448
local terms energy: -126.718348
where:
bonds (distance) C4'-P energy: -19.665
bonds (distance) P-C4' energy: -28.895
flat angles C4'-P-C4' energy: -28.141
flat angles P-C4'-P energy: -26.003
tors. eta vs tors. theta energy: -24.014
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -399.193714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.193714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.975763 (E_RNA)
where:
Base-Base interactions energy: -265.366
where: short stacking energy: -100.122
Base-Backbone interact. energy: -0.673
local terms energy: -133.935996
where:
bonds (distance) C4'-P energy: -29.956
bonds (distance) P-C4' energy: -30.392
flat angles C4'-P-C4' energy: -28.881
flat angles P-C4'-P energy: -22.594
tors. eta vs tors. theta energy: -22.113
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: 1, replica: 9
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -562.535144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.535144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.123641 (E_RNA)
where:
Base-Base interactions energy: -401.984
where: short stacking energy: -151.731
Base-Backbone interact. energy: -1.486
local terms energy: -159.653544
where:
bonds (distance) C4'-P energy: -29.552
bonds (distance) P-C4' energy: -30.764
flat angles C4'-P-C4' energy: -39.047
flat angles P-C4'-P energy: -19.497
tors. eta vs tors. theta energy: -40.793
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: 3
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -528.490047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.490047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.189999 (E_RNA)
where:
Base-Base interactions energy: -375.172
where: short stacking energy: -144.473
Base-Backbone interact. energy: -1.343
local terms energy: -152.674837
where:
bonds (distance) C4'-P energy: -33.162
bonds (distance) P-C4' energy: -29.558
flat angles C4'-P-C4' energy: -30.473
flat angles P-C4'-P energy: -18.973
tors. eta vs tors. theta energy: -40.508
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -515.160165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.160165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.812606 (E_RNA)
where:
Base-Base interactions energy: -345.689
where: short stacking energy: -146.729
Base-Backbone interact. energy: -1.157
local terms energy: -168.966573
where:
bonds (distance) C4'-P energy: -31.069
bonds (distance) P-C4' energy: -34.024
flat angles C4'-P-C4' energy: -35.910
flat angles P-C4'-P energy: -22.483
tors. eta vs tors. theta energy: -45.480
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -479.534411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.534411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.862021 (E_RNA)
where:
Base-Base interactions energy: -327.289
where: short stacking energy: -114.397
Base-Backbone interact. energy: -1.794
local terms energy: -150.778559
where:
bonds (distance) C4'-P energy: -29.627
bonds (distance) P-C4' energy: -38.395
flat angles C4'-P-C4' energy: -35.561
flat angles P-C4'-P energy: -16.833
tors. eta vs tors. theta energy: -30.362
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: 5, replica: 10
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -463.555165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.555165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.207311 (E_RNA)
where:
Base-Base interactions energy: -326.800
where: short stacking energy: -133.435
Base-Backbone interact. energy: -1.178
local terms energy: -136.229196
where:
bonds (distance) C4'-P energy: -28.451
bonds (distance) P-C4' energy: -35.823
flat angles C4'-P-C4' energy: -24.978
flat angles P-C4'-P energy: -16.450
tors. eta vs tors. theta energy: -30.527
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -473.238641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.238641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.432733 (E_RNA)
where:
Base-Base interactions energy: -328.918
where: short stacking energy: -130.258
Base-Backbone interact. energy: -0.474
local terms energy: -144.040647
where:
bonds (distance) C4'-P energy: -28.790
bonds (distance) P-C4' energy: -31.268
flat angles C4'-P-C4' energy: -25.067
flat angles P-C4'-P energy: -18.234
tors. eta vs tors. theta energy: -40.682
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: 7, replica: 7
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -447.945002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.945002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.627011 (E_RNA)
where:
Base-Base interactions energy: -316.806
where: short stacking energy: -119.357
Base-Backbone interact. energy: -0.462
local terms energy: -131.358936
where:
bonds (distance) C4'-P energy: -25.198
bonds (distance) P-C4' energy: -22.739
flat angles C4'-P-C4' energy: -32.694
flat angles P-C4'-P energy: -20.739
tors. eta vs tors. theta energy: -29.989
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: 8, replica: 5
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -411.072804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.072804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.863626 (E_RNA)
where:
Base-Base interactions energy: -272.659
where: short stacking energy: -107.942
Base-Backbone interact. energy: -0.900
local terms energy: -138.305084
where:
bonds (distance) C4'-P energy: -28.950
bonds (distance) P-C4' energy: -29.267
flat angles C4'-P-C4' energy: -31.032
flat angles P-C4'-P energy: -17.987
tors. eta vs tors. theta energy: -31.069
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: 9, replica: 1
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -410.777973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.777973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.551456 (E_RNA)
where:
Base-Base interactions energy: -285.512
where: short stacking energy: -104.196
Base-Backbone interact. energy: -1.017
local terms energy: -125.022892
where:
bonds (distance) C4'-P energy: -22.163
bonds (distance) P-C4' energy: -32.059
flat angles C4'-P-C4' energy: -32.451
flat angles P-C4'-P energy: -12.693
tors. eta vs tors. theta energy: -25.657
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -404.674678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.674678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.731495 (E_RNA)
where:
Base-Base interactions energy: -287.930
where: short stacking energy: -113.901
Base-Backbone interact. energy: -0.063
local terms energy: -119.738471
where:
bonds (distance) C4'-P energy: -25.072
bonds (distance) P-C4' energy: -30.493
flat angles C4'-P-C4' energy: -24.897
flat angles P-C4'-P energy: -10.346
tors. eta vs tors. theta energy: -28.931
Dist. restrs. and SS energy: 3.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -565.132703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.132703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.502279 (E_RNA)
where:
Base-Base interactions energy: -397.560
where: short stacking energy: -156.720
Base-Backbone interact. energy: 1.799
local terms energy: -169.741089
where:
bonds (distance) C4'-P energy: -33.266
bonds (distance) P-C4' energy: -35.412
flat angles C4'-P-C4' energy: -35.747
flat angles P-C4'-P energy: -25.331
tors. eta vs tors. theta energy: -39.985
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: 3
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -547.236149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.236149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.818671 (E_RNA)
where:
Base-Base interactions energy: -384.404
where: short stacking energy: -149.801
Base-Backbone interact. energy: -0.672
local terms energy: -162.743242
where:
bonds (distance) C4'-P energy: -30.838
bonds (distance) P-C4' energy: -40.686
flat angles C4'-P-C4' energy: -34.399
flat angles P-C4'-P energy: -18.317
tors. eta vs tors. theta energy: -38.503
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -510.956077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.956077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.264290 (E_RNA)
where:
Base-Base interactions energy: -354.098
where: short stacking energy: -141.905
Base-Backbone interact. energy: -0.033
local terms energy: -157.133279
where:
bonds (distance) C4'-P energy: -31.274
bonds (distance) P-C4' energy: -30.566
flat angles C4'-P-C4' energy: -32.841
flat angles P-C4'-P energy: -20.218
tors. eta vs tors. theta energy: -42.234
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: 10
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -476.645488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.645488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.604088 (E_RNA)
where:
Base-Base interactions energy: -322.222
where: short stacking energy: -136.752
Base-Backbone interact. energy: -1.567
local terms energy: -153.815112
where:
bonds (distance) C4'-P energy: -32.094
bonds (distance) P-C4' energy: -38.508
flat angles C4'-P-C4' energy: -33.054
flat angles P-C4'-P energy: -13.157
tors. eta vs tors. theta energy: -37.002
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: 5, replica: 8
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -449.367375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.367375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.550057 (E_RNA)
where:
Base-Base interactions energy: -296.274
where: short stacking energy: -120.277
Base-Backbone interact. energy: -0.749
local terms energy: -152.526749
where:
bonds (distance) C4'-P energy: -24.869
bonds (distance) P-C4' energy: -34.034
flat angles C4'-P-C4' energy: -35.299
flat angles P-C4'-P energy: -27.087
tors. eta vs tors. theta energy: -31.237
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: 7
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -452.835138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.835138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.092717 (E_RNA)
where:
Base-Base interactions energy: -315.367
where: short stacking energy: -116.556
Base-Backbone interact. energy: -1.277
local terms energy: -136.448584
where:
bonds (distance) C4'-P energy: -24.687
bonds (distance) P-C4' energy: -25.829
flat angles C4'-P-C4' energy: -33.703
flat angles P-C4'-P energy: -20.756
tors. eta vs tors. theta energy: -31.474
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -465.892264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.892264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.193367 (E_RNA)
where:
Base-Base interactions energy: -322.643
where: short stacking energy: -124.081
Base-Backbone interact. energy: -0.069
local terms energy: -143.481534
where:
bonds (distance) C4'-P energy: -30.643
bonds (distance) P-C4' energy: -23.098
flat angles C4'-P-C4' energy: -37.779
flat angles P-C4'-P energy: -11.766
tors. eta vs tors. theta energy: -40.195
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: 8, replica: 1
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -434.689822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.689822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.019160 (E_RNA)
where:
Base-Base interactions energy: -302.300
where: short stacking energy: -119.348
Base-Backbone interact. energy: -0.280
local terms energy: -132.438839
where:
bonds (distance) C4'-P energy: -28.125
bonds (distance) P-C4' energy: -28.565
flat angles C4'-P-C4' energy: -31.597
flat angles P-C4'-P energy: -19.223
tors. eta vs tors. theta energy: -24.929
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -391.592062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.592062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.090545 (E_RNA)
where:
Base-Base interactions energy: -266.244
where: short stacking energy: -91.445
Base-Backbone interact. energy: -0.322
local terms energy: -125.524920
where:
bonds (distance) C4'-P energy: -31.037
bonds (distance) P-C4' energy: -29.139
flat angles C4'-P-C4' energy: -26.898
flat angles P-C4'-P energy: -13.896
tors. eta vs tors. theta energy: -24.555
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: 95
Temperature: 1.350000
Total energy: -408.948377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.948377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.211444 (E_RNA)
where:
Base-Base interactions energy: -271.623
where: short stacking energy: -102.784
Base-Backbone interact. energy: -0.740
local terms energy: -137.848518
where:
bonds (distance) C4'-P energy: -35.140
bonds (distance) P-C4' energy: -35.274
flat angles C4'-P-C4' energy: -30.570
flat angles P-C4'-P energy: -16.433
tors. eta vs tors. theta energy: -20.433
Dist. restrs. and SS energy: 1.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -563.044809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.044809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.595997 (E_RNA)
where:
Base-Base interactions energy: -396.592
where: short stacking energy: -155.652
Base-Backbone interact. energy: -0.307
local terms energy: -166.696042
where:
bonds (distance) C4'-P energy: -35.752
bonds (distance) P-C4' energy: -35.536
flat angles C4'-P-C4' energy: -38.592
flat angles P-C4'-P energy: -17.626
tors. eta vs tors. theta energy: -39.191
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -540.671923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.671923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.145374 (E_RNA)
where:
Base-Base interactions energy: -371.671
where: short stacking energy: -134.455
Base-Backbone interact. energy: -0.574
local terms energy: -168.899849
where:
bonds (distance) C4'-P energy: -32.143
bonds (distance) P-C4' energy: -38.964
flat angles C4'-P-C4' energy: -33.972
flat angles P-C4'-P energy: -23.312
tors. eta vs tors. theta energy: -40.509
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -507.494167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.494167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.026970 (E_RNA)
where:
Base-Base interactions energy: -340.571
where: short stacking energy: -147.477
Base-Backbone interact. energy: -0.372
local terms energy: -167.084584
where:
bonds (distance) C4'-P energy: -33.912
bonds (distance) P-C4' energy: -33.483
flat angles C4'-P-C4' energy: -36.157
flat angles P-C4'-P energy: -21.614
tors. eta vs tors. theta energy: -41.918
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: 10
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -487.938638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.938638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.031272 (E_RNA)
where:
Base-Base interactions energy: -334.382
where: short stacking energy: -121.982
Base-Backbone interact. energy: -0.238
local terms energy: -153.411030
where:
bonds (distance) C4'-P energy: -33.920
bonds (distance) P-C4' energy: -31.355
flat angles C4'-P-C4' energy: -32.631
flat angles P-C4'-P energy: -21.426
tors. eta vs tors. theta energy: -34.080
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: 5, replica: 7
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -479.234187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.234187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.725275 (E_RNA)
where:
Base-Base interactions energy: -317.682
where: short stacking energy: -133.547
Base-Backbone interact. energy: 1.307
local terms energy: -163.350278
where:
bonds (distance) C4'-P energy: -32.674
bonds (distance) P-C4' energy: -40.197
flat angles C4'-P-C4' energy: -34.260
flat angles P-C4'-P energy: -19.196
tors. eta vs tors. theta energy: -37.023
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -467.544998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.544998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.089317 (E_RNA)
where:
Base-Base interactions energy: -322.396
where: short stacking energy: -130.562
Base-Backbone interact. energy: -1.718
local terms energy: -143.975358
where:
bonds (distance) C4'-P energy: -29.958
bonds (distance) P-C4' energy: -28.213
flat angles C4'-P-C4' energy: -30.317
flat angles P-C4'-P energy: -18.768
tors. eta vs tors. theta energy: -36.720
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -434.999847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.999847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.342111 (E_RNA)
where:
Base-Base interactions energy: -298.068
where: short stacking energy: -108.742
Base-Backbone interact. energy: -0.644
local terms energy: -136.629607
where:
bonds (distance) C4'-P energy: -33.450
bonds (distance) P-C4' energy: -21.199
flat angles C4'-P-C4' energy: -35.473
flat angles P-C4'-P energy: -17.575
tors. eta vs tors. theta energy: -28.932
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: 8, replica: 1
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -428.021925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.021925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.410638 (E_RNA)
where:
Base-Base interactions energy: -283.757
where: short stacking energy: -116.969
Base-Backbone interact. energy: -1.061
local terms energy: -143.592301
where:
bonds (distance) C4'-P energy: -36.653
bonds (distance) P-C4' energy: -25.487
flat angles C4'-P-C4' energy: -33.236
flat angles P-C4'-P energy: -21.317
tors. eta vs tors. theta energy: -26.900
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -406.014297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.014297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.768747 (E_RNA)
where:
Base-Base interactions energy: -275.018
where: short stacking energy: -102.623
Base-Backbone interact. energy: -0.320
local terms energy: -131.430057
where:
bonds (distance) C4'-P energy: -23.418
bonds (distance) P-C4' energy: -32.213
flat angles C4'-P-C4' energy: -27.773
flat angles P-C4'-P energy: -21.916
tors. eta vs tors. theta energy: -26.109
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: 4
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -398.053209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.053209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.351747 (E_RNA)
where:
Base-Base interactions energy: -281.412
where: short stacking energy: -115.303
Base-Backbone interact. energy: -0.614
local terms energy: -116.326248
where:
bonds (distance) C4'-P energy: -17.050
bonds (distance) P-C4' energy: -24.811
flat angles C4'-P-C4' energy: -23.625
flat angles P-C4'-P energy: -19.285
tors. eta vs tors. theta energy: -31.556
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: 3
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -542.817404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.817404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.071867 (E_RNA)
where:
Base-Base interactions energy: -388.205
where: short stacking energy: -144.685
Base-Backbone interact. energy: -0.430
local terms energy: -154.436755
where:
bonds (distance) C4'-P energy: -27.516
bonds (distance) P-C4' energy: -33.633
flat angles C4'-P-C4' energy: -36.979
flat angles P-C4'-P energy: -20.521
tors. eta vs tors. theta energy: -35.789
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -523.237555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.237555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.781490 (E_RNA)
where:
Base-Base interactions energy: -370.390
where: short stacking energy: -141.397
Base-Backbone interact. energy: 0.938
local terms energy: -154.330367
where:
bonds (distance) C4'-P energy: -27.593
bonds (distance) P-C4' energy: -29.998
flat angles C4'-P-C4' energy: -36.318
flat angles P-C4'-P energy: -22.966
tors. eta vs tors. theta energy: -37.455
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -494.144189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.144189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.445112 (E_RNA)
where:
Base-Base interactions energy: -329.896
where: short stacking energy: -140.401
Base-Backbone interact. energy: -0.667
local terms energy: -163.881943
where:
bonds (distance) C4'-P energy: -37.098
bonds (distance) P-C4' energy: -29.437
flat angles C4'-P-C4' energy: -36.501
flat angles P-C4'-P energy: -21.257
tors. eta vs tors. theta energy: -39.589
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -497.536654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.536654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.896323 (E_RNA)
where:
Base-Base interactions energy: -338.294
where: short stacking energy: -149.013
Base-Backbone interact. energy: -0.425
local terms energy: -159.178025
where:
bonds (distance) C4'-P energy: -30.480
bonds (distance) P-C4' energy: -32.025
flat angles C4'-P-C4' energy: -36.846
flat angles P-C4'-P energy: -18.135
tors. eta vs tors. theta energy: -41.693
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: 10
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -453.769651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.769651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.085638 (E_RNA)
where:
Base-Base interactions energy: -306.771
where: short stacking energy: -120.672
Base-Backbone interact. energy: 1.741
local terms energy: -149.054979
where:
bonds (distance) C4'-P energy: -30.119
bonds (distance) P-C4' energy: -37.265
flat angles C4'-P-C4' energy: -32.387
flat angles P-C4'-P energy: -24.629
tors. eta vs tors. theta energy: -24.654
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -454.383666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.383666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.195994 (E_RNA)
where:
Base-Base interactions energy: -306.449
where: short stacking energy: -128.813
Base-Backbone interact. energy: -0.726
local terms energy: -148.021495
where:
bonds (distance) C4'-P energy: -35.068
bonds (distance) P-C4' energy: -24.182
flat angles C4'-P-C4' energy: -34.504
flat angles P-C4'-P energy: -17.418
tors. eta vs tors. theta energy: -36.849
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: 6
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -444.537662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.537662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.155612 (E_RNA)
where:
Base-Base interactions energy: -299.008
where: short stacking energy: -111.778
Base-Backbone interact. energy: -2.091
local terms energy: -144.056876
where:
bonds (distance) C4'-P energy: -27.567
bonds (distance) P-C4' energy: -33.541
flat angles C4'-P-C4' energy: -27.771
flat angles P-C4'-P energy: -25.148
tors. eta vs tors. theta energy: -30.031
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -401.058198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.058198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.327845 (E_RNA)
where:
Base-Base interactions energy: -272.392
where: short stacking energy: -112.369
Base-Backbone interact. energy: -0.408
local terms energy: -128.528208
where:
bonds (distance) C4'-P energy: -29.902
bonds (distance) P-C4' energy: -29.986
flat angles C4'-P-C4' energy: -23.853
flat angles P-C4'-P energy: -24.614
tors. eta vs tors. theta energy: -20.173
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: 9, replica: 1
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -409.108290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.108290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.882529 (E_RNA)
where:
Base-Base interactions energy: -281.262
where: short stacking energy: -109.992
Base-Backbone interact. energy: -0.505
local terms energy: -128.115370
where:
bonds (distance) C4'-P energy: -26.488
bonds (distance) P-C4' energy: -21.479
flat angles C4'-P-C4' energy: -32.457
flat angles P-C4'-P energy: -16.023
tors. eta vs tors. theta energy: -31.668
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: 4
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -400.836271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.836271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.134675 (E_RNA)
where:
Base-Base interactions energy: -287.699
where: short stacking energy: -116.149
Base-Backbone interact. energy: 1.208
local terms energy: -114.643594
where:
bonds (distance) C4'-P energy: -24.933
bonds (distance) P-C4' energy: -30.349
flat angles C4'-P-C4' energy: -18.433
flat angles P-C4'-P energy: -14.015
tors. eta vs tors. theta energy: -26.913
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: 1, replica: 3
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -558.759295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.759295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.117894 (E_RNA)
where:
Base-Base interactions energy: -395.514
where: short stacking energy: -162.638
Base-Backbone interact. energy: 0.000
local terms energy: -163.604782
where:
bonds (distance) C4'-P energy: -34.204
bonds (distance) P-C4' energy: -32.506
flat angles C4'-P-C4' energy: -36.567
flat angles P-C4'-P energy: -21.536
tors. eta vs tors. theta energy: -38.792
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: 2, replica: 9
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -540.258618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.258618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.118885 (E_RNA)
where:
Base-Base interactions energy: -376.005
where: short stacking energy: -131.397
Base-Backbone interact. energy: -1.453
local terms energy: -163.661060
where:
bonds (distance) C4'-P energy: -37.091
bonds (distance) P-C4' energy: -29.041
flat angles C4'-P-C4' energy: -36.861
flat angles P-C4'-P energy: -22.665
tors. eta vs tors. theta energy: -38.003
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -520.391334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.391334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.445868 (E_RNA)
where:
Base-Base interactions energy: -348.030
where: short stacking energy: -140.400
Base-Backbone interact. energy: -0.138
local terms energy: -173.278434
where:
bonds (distance) C4'-P energy: -35.423
bonds (distance) P-C4' energy: -31.226
flat angles C4'-P-C4' energy: -36.637
flat angles P-C4'-P energy: -23.700
tors. eta vs tors. theta energy: -46.292
Dist. restrs. and SS energy: 1.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -473.682930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.682930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.026954 (E_RNA)
where:
Base-Base interactions energy: -338.232
where: short stacking energy: -134.701
Base-Backbone interact. energy: -1.079
local terms energy: -134.715540
where:
bonds (distance) C4'-P energy: -27.578
bonds (distance) P-C4' energy: -28.861
flat angles C4'-P-C4' energy: -29.890
flat angles P-C4'-P energy: -20.462
tors. eta vs tors. theta energy: -27.924
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: 8
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -467.343429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.343429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.424115 (E_RNA)
where:
Base-Base interactions energy: -329.256
where: short stacking energy: -134.225
Base-Backbone interact. energy: 1.109
local terms energy: -139.276991
where:
bonds (distance) C4'-P energy: -29.022
bonds (distance) P-C4' energy: -28.686
flat angles C4'-P-C4' energy: -32.454
flat angles P-C4'-P energy: -18.507
tors. eta vs tors. theta energy: -30.608
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: 6, replica: 10
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -440.838891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.838891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.271627 (E_RNA)
where:
Base-Base interactions energy: -309.599
where: short stacking energy: -113.632
Base-Backbone interact. energy: 0.261
local terms energy: -131.933508
where:
bonds (distance) C4'-P energy: -28.144
bonds (distance) P-C4' energy: -35.503
flat angles C4'-P-C4' energy: -32.096
flat angles P-C4'-P energy: -16.173
tors. eta vs tors. theta energy: -20.017
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -434.647812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.647812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.090313 (E_RNA)
where:
Base-Base interactions energy: -294.392
where: short stacking energy: -124.292
Base-Backbone interact. energy: -0.269
local terms energy: -140.428706
where:
bonds (distance) C4'-P energy: -27.581
bonds (distance) P-C4' energy: -24.876
flat angles C4'-P-C4' energy: -32.541
flat angles P-C4'-P energy: -25.626
tors. eta vs tors. theta energy: -29.804
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -416.723296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.723296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.307792 (E_RNA)
where:
Base-Base interactions energy: -274.885
where: short stacking energy: -111.670
Base-Backbone interact. energy: -0.122
local terms energy: -142.300611
where:
bonds (distance) C4'-P energy: -32.045
bonds (distance) P-C4' energy: -35.624
flat angles C4'-P-C4' energy: -30.578
flat angles P-C4'-P energy: -11.794
tors. eta vs tors. theta energy: -32.259
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -401.583930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.583930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.804023 (E_RNA)
where:
Base-Base interactions energy: -271.280
where: short stacking energy: -103.501
Base-Backbone interact. energy: -0.875
local terms energy: -129.648678
where:
bonds (distance) C4'-P energy: -30.649
bonds (distance) P-C4' energy: -33.877
flat angles C4'-P-C4' energy: -26.007
flat angles P-C4'-P energy: -19.990
tors. eta vs tors. theta energy: -19.126
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: 1
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -415.847183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.847183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.330577 (E_RNA)
where:
Base-Base interactions energy: -273.928
where: short stacking energy: -106.145
Base-Backbone interact. energy: -2.265
local terms energy: -140.137589
where:
bonds (distance) C4'-P energy: -32.070
bonds (distance) P-C4' energy: -30.087
flat angles C4'-P-C4' energy: -29.180
flat angles P-C4'-P energy: -21.969
tors. eta vs tors. theta energy: -26.833
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: 3
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -561.447100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.447100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.997998 (E_RNA)
where:
Base-Base interactions energy: -403.226
where: short stacking energy: -160.056
Base-Backbone interact. energy: -0.673
local terms energy: -158.099317
where:
bonds (distance) C4'-P energy: -32.696
bonds (distance) P-C4' energy: -29.300
flat angles C4'-P-C4' energy: -35.640
flat angles P-C4'-P energy: -17.389
tors. eta vs tors. theta energy: -43.073
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: 99
Temperature: 0.950000
Total energy: -541.449789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.449789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.722155 (E_RNA)
where:
Base-Base interactions energy: -365.011
where: short stacking energy: -155.500
Base-Backbone interact. energy: -1.504
local terms energy: -175.207478
where:
bonds (distance) C4'-P energy: -33.014
bonds (distance) P-C4' energy: -31.839
flat angles C4'-P-C4' energy: -38.397
flat angles P-C4'-P energy: -26.175
tors. eta vs tors. theta energy: -45.782
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -529.234049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.234049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.324471 (E_RNA)
where:
Base-Base interactions energy: -362.023
where: short stacking energy: -148.187
Base-Backbone interact. energy: -0.356
local terms energy: -166.946096
where:
bonds (distance) C4'-P energy: -33.546
bonds (distance) P-C4' energy: -32.443
flat angles C4'-P-C4' energy: -32.051
flat angles P-C4'-P energy: -24.215
tors. eta vs tors. theta energy: -44.691
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -487.850066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.850066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.068977 (E_RNA)
where:
Base-Base interactions energy: -333.558
where: short stacking energy: -138.715
Base-Backbone interact. energy: -0.718
local terms energy: -153.792965
where:
bonds (distance) C4'-P energy: -34.244
bonds (distance) P-C4' energy: -25.961
flat angles C4'-P-C4' energy: -36.317
flat angles P-C4'-P energy: -18.000
tors. eta vs tors. theta energy: -39.270
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -470.560222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.560222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.956813 (E_RNA)
where:
Base-Base interactions energy: -334.032
where: short stacking energy: -124.677
Base-Backbone interact. energy: -0.791
local terms energy: -136.133560
where:
bonds (distance) C4'-P energy: -34.885
bonds (distance) P-C4' energy: -20.576
flat angles C4'-P-C4' energy: -32.383
flat angles P-C4'-P energy: -14.665
tors. eta vs tors. theta energy: -33.625
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: 99
Temperature: 1.150000
Total energy: -456.029003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.029003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.110205 (E_RNA)
where:
Base-Base interactions energy: -315.658
where: short stacking energy: -130.760
Base-Backbone interact. energy: 0.208
local terms energy: -140.660173
where:
bonds (distance) C4'-P energy: -25.690
bonds (distance) P-C4' energy: -31.078
flat angles C4'-P-C4' energy: -32.997
flat angles P-C4'-P energy: -17.054
tors. eta vs tors. theta energy: -33.841
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: 7, replica: 5
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -414.640552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.640552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.023912 (E_RNA)
where:
Base-Base interactions energy: -280.699
where: short stacking energy: -104.069
Base-Backbone interact. energy: 0.200
local terms energy: -134.524832
where:
bonds (distance) C4'-P energy: -22.663
bonds (distance) P-C4' energy: -34.528
flat angles C4'-P-C4' energy: -35.926
flat angles P-C4'-P energy: -13.432
tors. eta vs tors. theta energy: -27.974
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -436.830451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.830451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.443287 (E_RNA)
where:
Base-Base interactions energy: -306.636
where: short stacking energy: -108.132
Base-Backbone interact. energy: -0.975
local terms energy: -129.832634
where:
bonds (distance) C4'-P energy: -27.213
bonds (distance) P-C4' energy: -24.382
flat angles C4'-P-C4' energy: -25.589
flat angles P-C4'-P energy: -20.580
tors. eta vs tors. theta energy: -32.068
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -410.463275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.463275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.805442 (E_RNA)
where:
Base-Base interactions energy: -275.454
where: short stacking energy: -105.734
Base-Backbone interact. energy: -0.124
local terms energy: -135.227312
where:
bonds (distance) C4'-P energy: -26.309
bonds (distance) P-C4' energy: -31.076
flat angles C4'-P-C4' energy: -29.555
flat angles P-C4'-P energy: -20.670
tors. eta vs tors. theta energy: -27.617
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -396.415942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.415942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.237117 (E_RNA)
where:
Base-Base interactions energy: -273.284
where: short stacking energy: -103.372
Base-Backbone interact. energy: -0.752
local terms energy: -123.200451
where:
bonds (distance) C4'-P energy: -24.957
bonds (distance) P-C4' energy: -21.968
flat angles C4'-P-C4' energy: -27.928
flat angles P-C4'-P energy: -20.042
tors. eta vs tors. theta energy: -28.305
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: 2
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -526.559570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.559570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.808867 (E_RNA)
where:
Base-Base interactions energy: -357.631
where: short stacking energy: -141.631
Base-Backbone interact. energy: -1.280
local terms energy: -167.897868
where:
bonds (distance) C4'-P energy: -31.050
bonds (distance) P-C4' energy: -39.403
flat angles C4'-P-C4' energy: -35.417
flat angles P-C4'-P energy: -20.861
tors. eta vs tors. theta energy: -41.167
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -554.606024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.606024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.234752 (E_RNA)
where:
Base-Base interactions energy: -387.511
where: short stacking energy: -148.688
Base-Backbone interact. energy: -0.807
local terms energy: -166.917143
where:
bonds (distance) C4'-P energy: -35.532
bonds (distance) P-C4' energy: -37.892
flat angles C4'-P-C4' energy: -32.570
flat angles P-C4'-P energy: -22.546
tors. eta vs tors. theta energy: -38.377
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -560.946905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.946905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.172093 (E_RNA)
where:
Base-Base interactions energy: -396.085
where: short stacking energy: -152.246
Base-Backbone interact. energy: -0.191
local terms energy: -164.895900
where:
bonds (distance) C4'-P energy: -32.768
bonds (distance) P-C4' energy: -36.075
flat angles C4'-P-C4' energy: -33.758
flat angles P-C4'-P energy: -20.370
tors. eta vs tors. theta energy: -41.925
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: 4, replica: 8
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -488.661074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.661074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.894975 (E_RNA)
where:
Base-Base interactions energy: -337.939
where: short stacking energy: -142.227
Base-Backbone interact. energy: 0.310
local terms energy: -151.265338
where:
bonds (distance) C4'-P energy: -27.599
bonds (distance) P-C4' energy: -27.842
flat angles C4'-P-C4' energy: -32.001
flat angles P-C4'-P energy: -20.639
tors. eta vs tors. theta energy: -43.184
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: 10
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -477.030719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.030719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.122960 (E_RNA)
where:
Base-Base interactions energy: -326.914
where: short stacking energy: -137.980
Base-Backbone interact. energy: -0.271
local terms energy: -149.938566
where:
bonds (distance) C4'-P energy: -35.355
bonds (distance) P-C4' energy: -29.123
flat angles C4'-P-C4' energy: -35.768
flat angles P-C4'-P energy: -19.109
tors. eta vs tors. theta energy: -30.584
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -457.083078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.083078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.373393 (E_RNA)
where:
Base-Base interactions energy: -314.546
where: short stacking energy: -128.874
Base-Backbone interact. energy: 0.449
local terms energy: -143.276320
where:
bonds (distance) C4'-P energy: -23.260
bonds (distance) P-C4' energy: -33.276
flat angles C4'-P-C4' energy: -35.293
flat angles P-C4'-P energy: -21.241
tors. eta vs tors. theta energy: -30.207
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: 7, replica: 4
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -435.161805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.161805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.647869 (E_RNA)
where:
Base-Base interactions energy: -303.769
where: short stacking energy: -110.223
Base-Backbone interact. energy: 0.411
local terms energy: -132.289957
where:
bonds (distance) C4'-P energy: -25.046
bonds (distance) P-C4' energy: -34.436
flat angles C4'-P-C4' energy: -29.700
flat angles P-C4'-P energy: -21.948
tors. eta vs tors. theta energy: -21.160
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: 5
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -430.354841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.354841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.581980 (E_RNA)
where:
Base-Base interactions energy: -295.055
where: short stacking energy: -111.801
Base-Backbone interact. energy: 0.107
local terms energy: -135.634613
where:
bonds (distance) C4'-P energy: -29.455
bonds (distance) P-C4' energy: -27.098
flat angles C4'-P-C4' energy: -32.363
flat angles P-C4'-P energy: -14.154
tors. eta vs tors. theta energy: -32.565
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: 6
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -421.369839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.369839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.772711 (E_RNA)
where:
Base-Base interactions energy: -293.893
where: short stacking energy: -118.068
Base-Backbone interact. energy: -0.985
local terms energy: -126.894865
where:
bonds (distance) C4'-P energy: -26.608
bonds (distance) P-C4' energy: -27.840
flat angles C4'-P-C4' energy: -27.002
flat angles P-C4'-P energy: -12.290
tors. eta vs tors. theta energy: -33.155
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -399.054156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.054156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.879218 (E_RNA)
where:
Base-Base interactions energy: -273.565
where: short stacking energy: -105.076
Base-Backbone interact. energy: -0.233
local terms energy: -126.081249
where:
bonds (distance) C4'-P energy: -24.759
bonds (distance) P-C4' energy: -28.189
flat angles C4'-P-C4' energy: -25.125
flat angles P-C4'-P energy: -19.255
tors. eta vs tors. theta energy: -28.753
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: 2
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -542.002040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.002040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.669817 (E_RNA)
where:
Base-Base interactions energy: -366.077
where: short stacking energy: -162.429
Base-Backbone interact. energy: 0.072
local terms energy: -176.664709
where:
bonds (distance) C4'-P energy: -34.977
bonds (distance) P-C4' energy: -35.209
flat angles C4'-P-C4' energy: -35.069
flat angles P-C4'-P energy: -21.226
tors. eta vs tors. theta energy: -50.184
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -540.286703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.286703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.833478 (E_RNA)
where:
Base-Base interactions energy: -373.120
where: short stacking energy: -138.592
Base-Backbone interact. energy: 0.953
local terms energy: -168.666118
where:
bonds (distance) C4'-P energy: -34.125
bonds (distance) P-C4' energy: -33.017
flat angles C4'-P-C4' energy: -36.527
flat angles P-C4'-P energy: -28.644
tors. eta vs tors. theta energy: -36.353
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: 3, replica: 3
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -534.833300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.833300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.337279 (E_RNA)
where:
Base-Base interactions energy: -379.339
where: short stacking energy: -148.278
Base-Backbone interact. energy: 0.943
local terms energy: -156.941692
where:
bonds (distance) C4'-P energy: -38.478
bonds (distance) P-C4' energy: -29.744
flat angles C4'-P-C4' energy: -31.350
flat angles P-C4'-P energy: -15.328
tors. eta vs tors. theta energy: -42.042
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: 101
Temperature: 1.050000
Total energy: -497.723875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.723875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.016063 (E_RNA)
where:
Base-Base interactions energy: -344.206
where: short stacking energy: -152.866
Base-Backbone interact. energy: 0.477
local terms energy: -154.286858
where:
bonds (distance) C4'-P energy: -28.362
bonds (distance) P-C4' energy: -27.807
flat angles C4'-P-C4' energy: -39.344
flat angles P-C4'-P energy: -17.369
tors. eta vs tors. theta energy: -41.405
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: 10
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -464.156991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.156991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.322047 (E_RNA)
where:
Base-Base interactions energy: -321.270
where: short stacking energy: -127.902
Base-Backbone interact. energy: 2.635
local terms energy: -145.686651
where:
bonds (distance) C4'-P energy: -32.533
bonds (distance) P-C4' energy: -31.186
flat angles C4'-P-C4' energy: -28.406
flat angles P-C4'-P energy: -22.072
tors. eta vs tors. theta energy: -31.490
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: 6, replica: 7
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -442.677439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.677439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.457657 (E_RNA)
where:
Base-Base interactions energy: -319.466
where: short stacking energy: -118.689
Base-Backbone interact. energy: -0.668
local terms energy: -123.323724
where:
bonds (distance) C4'-P energy: -24.413
bonds (distance) P-C4' energy: -20.815
flat angles C4'-P-C4' energy: -28.831
flat angles P-C4'-P energy: -19.289
tors. eta vs tors. theta energy: -29.976
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: 7, replica: 4
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -442.738394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.738394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.349883 (E_RNA)
where:
Base-Base interactions energy: -306.786
where: short stacking energy: -113.453
Base-Backbone interact. energy: -0.665
local terms energy: -135.899235
where:
bonds (distance) C4'-P energy: -21.070
bonds (distance) P-C4' energy: -35.901
flat angles C4'-P-C4' energy: -36.662
flat angles P-C4'-P energy: -16.357
tors. eta vs tors. theta energy: -25.909
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -436.255189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.255189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.145045 (E_RNA)
where:
Base-Base interactions energy: -296.223
where: short stacking energy: -128.272
Base-Backbone interact. energy: -0.862
local terms energy: -140.059367
where:
bonds (distance) C4'-P energy: -30.673
bonds (distance) P-C4' energy: -36.997
flat angles C4'-P-C4' energy: -20.398
flat angles P-C4'-P energy: -18.538
tors. eta vs tors. theta energy: -33.454
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: 9, replica: 5
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -422.138932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.138932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.780025 (E_RNA)
where:
Base-Base interactions energy: -275.488
where: short stacking energy: -102.622
Base-Backbone interact. energy: -0.391
local terms energy: -146.901152
where:
bonds (distance) C4'-P energy: -37.887
bonds (distance) P-C4' energy: -26.265
flat angles C4'-P-C4' energy: -28.390
flat angles P-C4'-P energy: -23.652
tors. eta vs tors. theta energy: -30.707
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -408.062516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.062516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.499240 (E_RNA)
where:
Base-Base interactions energy: -276.147
where: short stacking energy: -111.600
Base-Backbone interact. energy: 0.375
local terms energy: -132.727235
where:
bonds (distance) C4'-P energy: -31.300
bonds (distance) P-C4' energy: -25.610
flat angles C4'-P-C4' energy: -30.904
flat angles P-C4'-P energy: -15.854
tors. eta vs tors. theta energy: -29.059
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -540.568254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.568254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.923376 (E_RNA)
where:
Base-Base interactions energy: -390.811
where: short stacking energy: -153.130
Base-Backbone interact. energy: 0.855
local terms energy: -150.967451
where:
bonds (distance) C4'-P energy: -25.438
bonds (distance) P-C4' energy: -30.789
flat angles C4'-P-C4' energy: -38.780
flat angles P-C4'-P energy: -18.447
tors. eta vs tors. theta energy: -37.513
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -537.490794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.490794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.258463 (E_RNA)
where:
Base-Base interactions energy: -385.217
where: short stacking energy: -153.352
Base-Backbone interact. energy: -0.195
local terms energy: -152.846136
where:
bonds (distance) C4'-P energy: -28.229
bonds (distance) P-C4' energy: -26.293
flat angles C4'-P-C4' energy: -32.144
flat angles P-C4'-P energy: -17.763
tors. eta vs tors. theta energy: -48.417
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: 3
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -526.190398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.190398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.060084 (E_RNA)
where:
Base-Base interactions energy: -381.595
where: short stacking energy: -136.724
Base-Backbone interact. energy: 0.120
local terms energy: -145.584756
where:
bonds (distance) C4'-P energy: -30.260
bonds (distance) P-C4' energy: -34.067
flat angles C4'-P-C4' energy: -35.444
flat angles P-C4'-P energy: -13.523
tors. eta vs tors. theta energy: -32.291
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -488.926090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.926090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.151219 (E_RNA)
where:
Base-Base interactions energy: -335.284
where: short stacking energy: -140.732
Base-Backbone interact. energy: -0.942
local terms energy: -152.925444
where:
bonds (distance) C4'-P energy: -34.438
bonds (distance) P-C4' energy: -30.434
flat angles C4'-P-C4' energy: -35.502
flat angles P-C4'-P energy: -18.189
tors. eta vs tors. theta energy: -34.363
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -464.418576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.418576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.566584 (E_RNA)
where:
Base-Base interactions energy: -305.177
where: short stacking energy: -121.900
Base-Backbone interact. energy: -1.216
local terms energy: -158.173692
where:
bonds (distance) C4'-P energy: -32.436
bonds (distance) P-C4' energy: -30.300
flat angles C4'-P-C4' energy: -33.132
flat angles P-C4'-P energy: -26.640
tors. eta vs tors. theta energy: -35.666
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -426.486195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.486195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.202745 (E_RNA)
where:
Base-Base interactions energy: -294.976
where: short stacking energy: -118.951
Base-Backbone interact. energy: -1.319
local terms energy: -130.907405
where:
bonds (distance) C4'-P energy: -31.598
bonds (distance) P-C4' energy: -25.788
flat angles C4'-P-C4' energy: -29.711
flat angles P-C4'-P energy: -17.126
tors. eta vs tors. theta energy: -26.685
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: 6
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -456.840257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.840257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.025110 (E_RNA)
where:
Base-Base interactions energy: -317.293
where: short stacking energy: -119.794
Base-Backbone interact. energy: -0.577
local terms energy: -139.154995
where:
bonds (distance) C4'-P energy: -29.011
bonds (distance) P-C4' energy: -32.359
flat angles C4'-P-C4' energy: -26.876
flat angles P-C4'-P energy: -16.414
tors. eta vs tors. theta energy: -34.495
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -431.312286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.312286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.655595 (E_RNA)
where:
Base-Base interactions energy: -302.837
where: short stacking energy: -116.879
Base-Backbone interact. energy: -0.164
local terms energy: -128.654579
where:
bonds (distance) C4'-P energy: -20.491
bonds (distance) P-C4' energy: -34.105
flat angles C4'-P-C4' energy: -25.882
flat angles P-C4'-P energy: -19.203
tors. eta vs tors. theta energy: -28.974
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: 1
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -419.551422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.551422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.008632 (E_RNA)
where:
Base-Base interactions energy: -281.157
where: short stacking energy: -106.403
Base-Backbone interact. energy: -0.313
local terms energy: -138.538653
where:
bonds (distance) C4'-P energy: -29.438
bonds (distance) P-C4' energy: -31.269
flat angles C4'-P-C4' energy: -30.548
flat angles P-C4'-P energy: -23.607
tors. eta vs tors. theta energy: -23.677
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: 10, replica: 5
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -399.192139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.192139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.237308 (E_RNA)
where:
Base-Base interactions energy: -293.327
where: short stacking energy: -114.816
Base-Backbone interact. energy: -0.953
local terms energy: -105.957560
where:
bonds (distance) C4'-P energy: -26.496
bonds (distance) P-C4' energy: -22.387
flat angles C4'-P-C4' energy: -21.691
flat angles P-C4'-P energy: -8.147
tors. eta vs tors. theta energy: -27.237
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: 1, replica: 9
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -536.262258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.262258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.653965 (E_RNA)
where:
Base-Base interactions energy: -393.893
where: short stacking energy: -131.787
Base-Backbone interact. energy: -0.918
local terms energy: -141.842382
where:
bonds (distance) C4'-P energy: -28.957
bonds (distance) P-C4' energy: -35.429
flat angles C4'-P-C4' energy: -27.221
flat angles P-C4'-P energy: -17.674
tors. eta vs tors. theta energy: -32.561
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: 103
Temperature: 0.950000
Total energy: -529.502167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.502167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.727302 (E_RNA)
where:
Base-Base interactions energy: -360.448
where: short stacking energy: -156.930
Base-Backbone interact. energy: -0.794
local terms energy: -168.485543
where:
bonds (distance) C4'-P energy: -27.393
bonds (distance) P-C4' energy: -33.445
flat angles C4'-P-C4' energy: -35.459
flat angles P-C4'-P energy: -23.977
tors. eta vs tors. theta energy: -48.211
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: 3
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -557.657400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.657400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.299711 (E_RNA)
where:
Base-Base interactions energy: -400.405
where: short stacking energy: -156.354
Base-Backbone interact. energy: 0.018
local terms energy: -158.912940
where:
bonds (distance) C4'-P energy: -29.075
bonds (distance) P-C4' energy: -24.557
flat angles C4'-P-C4' energy: -40.196
flat angles P-C4'-P energy: -24.547
tors. eta vs tors. theta energy: -40.537
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: 4, replica: 8
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -501.260199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.260199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.681836 (E_RNA)
where:
Base-Base interactions energy: -338.236
where: short stacking energy: -146.479
Base-Backbone interact. energy: -0.817
local terms energy: -162.629129
where:
bonds (distance) C4'-P energy: -23.325
bonds (distance) P-C4' energy: -32.223
flat angles C4'-P-C4' energy: -39.703
flat angles P-C4'-P energy: -23.490
tors. eta vs tors. theta energy: -43.887
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: 10
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -472.004151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.004151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.519995 (E_RNA)
where:
Base-Base interactions energy: -332.176
where: short stacking energy: -125.612
Base-Backbone interact. energy: -1.283
local terms energy: -139.061729
where:
bonds (distance) C4'-P energy: -25.591
bonds (distance) P-C4' energy: -27.832
flat angles C4'-P-C4' energy: -34.386
flat angles P-C4'-P energy: -17.525
tors. eta vs tors. theta energy: -33.728
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -451.007675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.007675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.351843 (E_RNA)
where:
Base-Base interactions energy: -319.209
where: short stacking energy: -132.916
Base-Backbone interact. energy: -0.391
local terms energy: -131.752232
where:
bonds (distance) C4'-P energy: -34.119
bonds (distance) P-C4' energy: -19.193
flat angles C4'-P-C4' energy: -29.662
flat angles P-C4'-P energy: -17.729
tors. eta vs tors. theta energy: -31.048
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: 7, replica: 7
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -441.259649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.259649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.837586 (E_RNA)
where:
Base-Base interactions energy: -298.177
where: short stacking energy: -120.283
Base-Backbone interact. energy: 0.359
local terms energy: -144.020222
where:
bonds (distance) C4'-P energy: -29.554
bonds (distance) P-C4' energy: -33.813
flat angles C4'-P-C4' energy: -30.542
flat angles P-C4'-P energy: -20.299
tors. eta vs tors. theta energy: -29.812
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: 8, replica: 1
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -432.465003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.465003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.907964 (E_RNA)
where:
Base-Base interactions energy: -302.334
where: short stacking energy: -115.384
Base-Backbone interact. energy: -0.433
local terms energy: -130.141519
where:
bonds (distance) C4'-P energy: -32.859
bonds (distance) P-C4' energy: -23.982
flat angles C4'-P-C4' energy: -32.289
flat angles P-C4'-P energy: -11.226
tors. eta vs tors. theta energy: -29.786
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: 103
Temperature: 1.300000
Total energy: -444.323631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.323631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.067612 (E_RNA)
where:
Base-Base interactions energy: -291.166
where: short stacking energy: -118.965
Base-Backbone interact. energy: -0.643
local terms energy: -153.259212
where:
bonds (distance) C4'-P energy: -33.173
bonds (distance) P-C4' energy: -30.617
flat angles C4'-P-C4' energy: -31.247
flat angles P-C4'-P energy: -24.890
tors. eta vs tors. theta energy: -33.332
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: 5
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -405.077972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.077972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.489569 (E_RNA)
where:
Base-Base interactions energy: -269.829
where: short stacking energy: -106.162
Base-Backbone interact. energy: 1.470
local terms energy: -137.131437
where:
bonds (distance) C4'-P energy: -28.520
bonds (distance) P-C4' energy: -34.598
flat angles C4'-P-C4' energy: -25.491
flat angles P-C4'-P energy: -12.488
tors. eta vs tors. theta energy: -36.034
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -555.941196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.941196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.596558 (E_RNA)
where:
Base-Base interactions energy: -395.791
where: short stacking energy: -143.692
Base-Backbone interact. energy: -1.174
local terms energy: -159.632418
where:
bonds (distance) C4'-P energy: -33.957
bonds (distance) P-C4' energy: -30.182
flat angles C4'-P-C4' energy: -35.638
flat angles P-C4'-P energy: -22.127
tors. eta vs tors. theta energy: -37.729
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: 2, replica: 2
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -534.892485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.892485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.483053 (E_RNA)
where:
Base-Base interactions energy: -364.918
where: short stacking energy: -147.148
Base-Backbone interact. energy: -0.773
local terms energy: -169.792003
where:
bonds (distance) C4'-P energy: -28.940
bonds (distance) P-C4' energy: -32.233
flat angles C4'-P-C4' energy: -34.687
flat angles P-C4'-P energy: -27.454
tors. eta vs tors. theta energy: -46.478
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: 3
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -548.542812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.542812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.614961 (E_RNA)
where:
Base-Base interactions energy: -385.932
where: short stacking energy: -150.656
Base-Backbone interact. energy: 0.565
local terms energy: -164.247847
where:
bonds (distance) C4'-P energy: -31.735
bonds (distance) P-C4' energy: -33.339
flat angles C4'-P-C4' energy: -35.506
flat angles P-C4'-P energy: -24.669
tors. eta vs tors. theta energy: -39.000
Dist. restrs. and SS energy: 1.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -497.772124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.772124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.212127 (E_RNA)
where:
Base-Base interactions energy: -335.881
where: short stacking energy: -131.892
Base-Backbone interact. energy: 0.516
local terms energy: -162.848018
where:
bonds (distance) C4'-P energy: -32.136
bonds (distance) P-C4' energy: -30.850
flat angles C4'-P-C4' energy: -33.551
flat angles P-C4'-P energy: -24.673
tors. eta vs tors. theta energy: -41.638
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: 5, replica: 10
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -478.380725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.380725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.380725 (E_RNA)
where:
Base-Base interactions energy: -331.604
where: short stacking energy: -134.763
Base-Backbone interact. energy: -0.250
local terms energy: -146.525968
where:
bonds (distance) C4'-P energy: -24.378
bonds (distance) P-C4' energy: -30.543
flat angles C4'-P-C4' energy: -33.455
flat angles P-C4'-P energy: -19.882
tors. eta vs tors. theta energy: -38.267
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -459.107591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.107591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.255116 (E_RNA)
where:
Base-Base interactions energy: -316.456
where: short stacking energy: -128.343
Base-Backbone interact. energy: -1.953
local terms energy: -140.846317
where:
bonds (distance) C4'-P energy: -29.723
bonds (distance) P-C4' energy: -27.451
flat angles C4'-P-C4' energy: -27.476
flat angles P-C4'-P energy: -20.395
tors. eta vs tors. theta energy: -35.801
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: 7, replica: 7
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -427.514824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.514824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.188666 (E_RNA)
where:
Base-Base interactions energy: -283.813
where: short stacking energy: -110.995
Base-Backbone interact. energy: -0.741
local terms energy: -143.634709
where:
bonds (distance) C4'-P energy: -31.659
bonds (distance) P-C4' energy: -33.022
flat angles C4'-P-C4' energy: -31.956
flat angles P-C4'-P energy: -16.819
tors. eta vs tors. theta energy: -30.178
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: 1
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -425.629885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.629885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.702524 (E_RNA)
where:
Base-Base interactions energy: -281.395
where: short stacking energy: -115.937
Base-Backbone interact. energy: -0.376
local terms energy: -143.931083
where:
bonds (distance) C4'-P energy: -26.931
bonds (distance) P-C4' energy: -29.572
flat angles C4'-P-C4' energy: -29.654
flat angles P-C4'-P energy: -21.124
tors. eta vs tors. theta energy: -36.651
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -427.500183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.500183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.794271 (E_RNA)
where:
Base-Base interactions energy: -300.006
where: short stacking energy: -118.010
Base-Backbone interact. energy: 1.670
local terms energy: -129.457935
where:
bonds (distance) C4'-P energy: -28.242
bonds (distance) P-C4' energy: -17.616
flat angles C4'-P-C4' energy: -32.387
flat angles P-C4'-P energy: -20.874
tors. eta vs tors. theta energy: -30.339
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: 5
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -395.513947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.513947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.705662 (E_RNA)
where:
Base-Base interactions energy: -278.508
where: short stacking energy: -92.603
Base-Backbone interact. energy: -1.166
local terms energy: -116.032182
where:
bonds (distance) C4'-P energy: -14.291
bonds (distance) P-C4' energy: -26.263
flat angles C4'-P-C4' energy: -32.579
flat angles P-C4'-P energy: -17.216
tors. eta vs tors. theta energy: -25.684
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: 1, replica: 9
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -556.036857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.036857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.505782 (E_RNA)
where:
Base-Base interactions energy: -393.278
where: short stacking energy: -137.528
Base-Backbone interact. energy: -1.474
local terms energy: -161.752998
where:
bonds (distance) C4'-P energy: -32.890
bonds (distance) P-C4' energy: -32.489
flat angles C4'-P-C4' energy: -38.751
flat angles P-C4'-P energy: -21.234
tors. eta vs tors. theta energy: -36.389
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -540.533970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.533970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.336406 (E_RNA)
where:
Base-Base interactions energy: -393.518
where: short stacking energy: -143.064
Base-Backbone interact. energy: -1.175
local terms energy: -146.643864
where:
bonds (distance) C4'-P energy: -32.335
bonds (distance) P-C4' energy: -22.750
flat angles C4'-P-C4' energy: -33.297
flat angles P-C4'-P energy: -19.360
tors. eta vs tors. theta energy: -38.903
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -526.707033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.707033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.539071 (E_RNA)
where:
Base-Base interactions energy: -351.349
where: short stacking energy: -141.717
Base-Backbone interact. energy: -1.671
local terms energy: -174.519623
where:
bonds (distance) C4'-P energy: -31.644
bonds (distance) P-C4' energy: -36.831
flat angles C4'-P-C4' energy: -35.712
flat angles P-C4'-P energy: -24.980
tors. eta vs tors. theta energy: -45.352
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -495.629999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.629999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.940184 (E_RNA)
where:
Base-Base interactions energy: -337.364
where: short stacking energy: -136.619
Base-Backbone interact. energy: -0.563
local terms energy: -158.013302
where:
bonds (distance) C4'-P energy: -35.244
bonds (distance) P-C4' energy: -35.747
flat angles C4'-P-C4' energy: -24.314
flat angles P-C4'-P energy: -24.356
tors. eta vs tors. theta energy: -38.353
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: 105
Temperature: 1.100000
Total energy: -468.105505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.105505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.167170 (E_RNA)
where:
Base-Base interactions energy: -324.793
where: short stacking energy: -126.165
Base-Backbone interact. energy: -0.490
local terms energy: -142.884254
where:
bonds (distance) C4'-P energy: -29.031
bonds (distance) P-C4' energy: -27.936
flat angles C4'-P-C4' energy: -30.959
flat angles P-C4'-P energy: -24.527
tors. eta vs tors. theta energy: -30.431
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -454.021870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.021870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.176375 (E_RNA)
where:
Base-Base interactions energy: -312.048
where: short stacking energy: -119.707
Base-Backbone interact. energy: -1.708
local terms energy: -140.420368
where:
bonds (distance) C4'-P energy: -31.458
bonds (distance) P-C4' energy: -29.235
flat angles C4'-P-C4' energy: -35.959
flat angles P-C4'-P energy: -16.845
tors. eta vs tors. theta energy: -26.924
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: 7, replica: 6
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -448.780824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.780824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.057787 (E_RNA)
where:
Base-Base interactions energy: -308.997
where: short stacking energy: -125.268
Base-Backbone interact. energy: -0.550
local terms energy: -139.511395
where:
bonds (distance) C4'-P energy: -26.873
bonds (distance) P-C4' energy: -23.547
flat angles C4'-P-C4' energy: -35.538
flat angles P-C4'-P energy: -19.192
tors. eta vs tors. theta energy: -34.362
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -431.959662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.959662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.162312 (E_RNA)
where:
Base-Base interactions energy: -292.543
where: short stacking energy: -118.431
Base-Backbone interact. energy: -0.293
local terms energy: -140.325654
where:
bonds (distance) C4'-P energy: -29.902
bonds (distance) P-C4' energy: -30.965
flat angles C4'-P-C4' energy: -33.987
flat angles P-C4'-P energy: -14.736
tors. eta vs tors. theta energy: -30.735
Dist. restrs. and SS energy: 1.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -417.156633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.156633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.860514 (E_RNA)
where:
Base-Base interactions energy: -292.187
where: short stacking energy: -99.971
Base-Backbone interact. energy: -0.283
local terms energy: -125.390239
where:
bonds (distance) C4'-P energy: -24.819
bonds (distance) P-C4' energy: -32.666
flat angles C4'-P-C4' energy: -28.806
flat angles P-C4'-P energy: -20.145
tors. eta vs tors. theta energy: -18.954
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -394.223151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.223151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.694326 (E_RNA)
where:
Base-Base interactions energy: -270.209
where: short stacking energy: -100.467
Base-Backbone interact. energy: -1.147
local terms energy: -123.337840
where:
bonds (distance) C4'-P energy: -20.581
bonds (distance) P-C4' energy: -25.249
flat angles C4'-P-C4' energy: -32.053
flat angles P-C4'-P energy: -24.529
tors. eta vs tors. theta energy: -20.926
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: 1, replica: 3
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -568.799738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.799738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.480600 (E_RNA)
where:
Base-Base interactions energy: -400.289
where: short stacking energy: -150.927
Base-Backbone interact. energy: -0.918
local terms energy: -168.274224
where:
bonds (distance) C4'-P energy: -35.612
bonds (distance) P-C4' energy: -34.245
flat angles C4'-P-C4' energy: -36.853
flat angles P-C4'-P energy: -22.060
tors. eta vs tors. theta energy: -39.504
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -548.049445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.049445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.406169 (E_RNA)
where:
Base-Base interactions energy: -394.423
where: short stacking energy: -142.269
Base-Backbone interact. energy: -1.274
local terms energy: -152.708964
where:
bonds (distance) C4'-P energy: -29.311
bonds (distance) P-C4' energy: -36.914
flat angles C4'-P-C4' energy: -32.965
flat angles P-C4'-P energy: -21.006
tors. eta vs tors. theta energy: -32.514
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: 2
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -520.160354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.160354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.149686 (E_RNA)
where:
Base-Base interactions energy: -352.082
where: short stacking energy: -143.216
Base-Backbone interact. energy: -1.729
local terms energy: -167.338692
where:
bonds (distance) C4'-P energy: -32.978
bonds (distance) P-C4' energy: -35.229
flat angles C4'-P-C4' energy: -41.179
flat angles P-C4'-P energy: -18.231
tors. eta vs tors. theta energy: -39.722
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: 8
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -520.955235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.955235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.517732 (E_RNA)
where:
Base-Base interactions energy: -349.541
where: short stacking energy: -146.036
Base-Backbone interact. energy: -2.219
local terms energy: -169.758685
where:
bonds (distance) C4'-P energy: -36.048
bonds (distance) P-C4' energy: -32.774
flat angles C4'-P-C4' energy: -33.503
flat angles P-C4'-P energy: -20.229
tors. eta vs tors. theta energy: -47.205
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -473.642384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.642384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.045352 (E_RNA)
where:
Base-Base interactions energy: -347.492
where: short stacking energy: -135.692
Base-Backbone interact. energy: 0.207
local terms energy: -126.759752
where:
bonds (distance) C4'-P energy: -29.594
bonds (distance) P-C4' energy: -26.711
flat angles C4'-P-C4' energy: -24.427
flat angles P-C4'-P energy: -11.177
tors. eta vs tors. theta energy: -34.851
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -449.141450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.141450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.673177 (E_RNA)
where:
Base-Base interactions energy: -312.322
where: short stacking energy: -130.670
Base-Backbone interact. energy: 1.677
local terms energy: -139.027652
where:
bonds (distance) C4'-P energy: -30.102
bonds (distance) P-C4' energy: -24.649
flat angles C4'-P-C4' energy: -32.062
flat angles P-C4'-P energy: -18.654
tors. eta vs tors. theta energy: -33.560
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -450.984256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.984256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.394180 (E_RNA)
where:
Base-Base interactions energy: -301.246
where: short stacking energy: -112.472
Base-Backbone interact. energy: 0.190
local terms energy: -150.338641
where:
bonds (distance) C4'-P energy: -28.477
bonds (distance) P-C4' energy: -26.314
flat angles C4'-P-C4' energy: -32.830
flat angles P-C4'-P energy: -26.833
tors. eta vs tors. theta energy: -35.884
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -423.878275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.878275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.378418 (E_RNA)
where:
Base-Base interactions energy: -276.867
where: short stacking energy: -106.573
Base-Backbone interact. energy: -1.889
local terms energy: -145.622283
where:
bonds (distance) C4'-P energy: -35.884
bonds (distance) P-C4' energy: -32.776
flat angles C4'-P-C4' energy: -37.073
flat angles P-C4'-P energy: -15.356
tors. eta vs tors. theta energy: -24.534
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -401.700071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.700071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.216091 (E_RNA)
where:
Base-Base interactions energy: -262.850
where: short stacking energy: -100.146
Base-Backbone interact. energy: 0.514
local terms energy: -139.879966
where:
bonds (distance) C4'-P energy: -34.551
bonds (distance) P-C4' energy: -32.632
flat angles C4'-P-C4' energy: -25.321
flat angles P-C4'-P energy: -14.648
tors. eta vs tors. theta energy: -32.728
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: 4
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -396.640726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.640726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.273286 (E_RNA)
where:
Base-Base interactions energy: -266.737
where: short stacking energy: -103.782
Base-Backbone interact. energy: -0.743
local terms energy: -130.793665
where:
bonds (distance) C4'-P energy: -27.230
bonds (distance) P-C4' energy: -26.500
flat angles C4'-P-C4' energy: -34.972
flat angles P-C4'-P energy: -15.124
tors. eta vs tors. theta energy: -26.967
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: 3
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -563.695677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.695677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.848072 (E_RNA)
where:
Base-Base interactions energy: -397.191
where: short stacking energy: -146.658
Base-Backbone interact. energy: -0.385
local terms energy: -167.272179
where:
bonds (distance) C4'-P energy: -31.702
bonds (distance) P-C4' energy: -35.494
flat angles C4'-P-C4' energy: -34.528
flat angles P-C4'-P energy: -22.882
tors. eta vs tors. theta energy: -42.666
Dist. restrs. and SS energy: 1.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -550.251376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.251376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.727125 (E_RNA)
where:
Base-Base interactions energy: -390.854
where: short stacking energy: -144.287
Base-Backbone interact. energy: 0.198
local terms energy: -160.071265
where:
bonds (distance) C4'-P energy: -25.804
bonds (distance) P-C4' energy: -34.807
flat angles C4'-P-C4' energy: -36.848
flat angles P-C4'-P energy: -24.695
tors. eta vs tors. theta energy: -37.917
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -524.659453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.659453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.754206 (E_RNA)
where:
Base-Base interactions energy: -354.293
where: short stacking energy: -145.409
Base-Backbone interact. energy: -1.001
local terms energy: -170.460475
where:
bonds (distance) C4'-P energy: -28.139
bonds (distance) P-C4' energy: -36.729
flat angles C4'-P-C4' energy: -38.488
flat angles P-C4'-P energy: -24.066
tors. eta vs tors. theta energy: -43.039
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: 4, replica: 10
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -473.476215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.476215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.850986 (E_RNA)
where:
Base-Base interactions energy: -323.597
where: short stacking energy: -135.841
Base-Backbone interact. energy: -0.274
local terms energy: -149.979429
where:
bonds (distance) C4'-P energy: -28.974
bonds (distance) P-C4' energy: -35.476
flat angles C4'-P-C4' energy: -31.066
flat angles P-C4'-P energy: -21.705
tors. eta vs tors. theta energy: -32.759
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: 8
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -486.759882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.759882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.194405 (E_RNA)
where:
Base-Base interactions energy: -338.971
where: short stacking energy: -137.270
Base-Backbone interact. energy: -2.116
local terms energy: -146.107182
where:
bonds (distance) C4'-P energy: -23.323
bonds (distance) P-C4' energy: -31.105
flat angles C4'-P-C4' energy: -30.307
flat angles P-C4'-P energy: -16.170
tors. eta vs tors. theta energy: -45.202
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: 1
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -453.789195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.789195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.203860 (E_RNA)
where:
Base-Base interactions energy: -315.323
where: short stacking energy: -121.859
Base-Backbone interact. energy: 0.789
local terms energy: -139.670403
where:
bonds (distance) C4'-P energy: -25.236
bonds (distance) P-C4' energy: -33.568
flat angles C4'-P-C4' energy: -28.094
flat angles P-C4'-P energy: -18.353
tors. eta vs tors. theta energy: -34.419
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -466.691757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.691757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.609686 (E_RNA)
where:
Base-Base interactions energy: -323.211
where: short stacking energy: -125.561
Base-Backbone interact. energy: 0.458
local terms energy: -144.856744
where:
bonds (distance) C4'-P energy: -24.793
bonds (distance) P-C4' energy: -28.055
flat angles C4'-P-C4' energy: -35.944
flat angles P-C4'-P energy: -20.506
tors. eta vs tors. theta energy: -35.558
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: 5
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -415.294737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.294737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.576306 (E_RNA)
where:
Base-Base interactions energy: -289.536
where: short stacking energy: -107.100
Base-Backbone interact. energy: -0.456
local terms energy: -125.585042
where:
bonds (distance) C4'-P energy: -29.015
bonds (distance) P-C4' energy: -26.045
flat angles C4'-P-C4' energy: -26.145
flat angles P-C4'-P energy: -18.190
tors. eta vs tors. theta energy: -26.190
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -401.926010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.926010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.824491 (E_RNA)
where:
Base-Base interactions energy: -267.670
where: short stacking energy: -109.235
Base-Backbone interact. energy: -1.414
local terms energy: -133.740876
where:
bonds (distance) C4'-P energy: -31.324
bonds (distance) P-C4' energy: -29.474
flat angles C4'-P-C4' energy: -25.314
flat angles P-C4'-P energy: -14.782
tors. eta vs tors. theta energy: -32.848
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: 10, replica: 4
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -398.647496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.647496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.994287 (E_RNA)
where:
Base-Base interactions energy: -270.543
where: short stacking energy: -98.267
Base-Backbone interact. energy: -0.616
local terms energy: -128.834835
where:
bonds (distance) C4'-P energy: -28.266
bonds (distance) P-C4' energy: -29.839
flat angles C4'-P-C4' energy: -29.870
flat angles P-C4'-P energy: -21.127
tors. eta vs tors. theta energy: -19.733
Dist. restrs. and SS energy: 1.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -567.471187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.471187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.942376 (E_RNA)
where:
Base-Base interactions energy: -407.733
where: short stacking energy: -143.705
Base-Backbone interact. energy: -0.346
local terms energy: -159.863127
where:
bonds (distance) C4'-P energy: -35.163
bonds (distance) P-C4' energy: -26.588
flat angles C4'-P-C4' energy: -40.935
flat angles P-C4'-P energy: -18.727
tors. eta vs tors. theta energy: -38.450
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -558.232249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.232249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.912562 (E_RNA)
where:
Base-Base interactions energy: -406.685
where: short stacking energy: -147.422
Base-Backbone interact. energy: -1.323
local terms energy: -150.905027
where:
bonds (distance) C4'-P energy: -28.760
bonds (distance) P-C4' energy: -28.077
flat angles C4'-P-C4' energy: -32.005
flat angles P-C4'-P energy: -23.379
tors. eta vs tors. theta energy: -38.685
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: 3, replica: 2
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -526.273847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.273847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.283781 (E_RNA)
where:
Base-Base interactions energy: -353.118
where: short stacking energy: -150.141
Base-Backbone interact. energy: -0.718
local terms energy: -173.448411
where:
bonds (distance) C4'-P energy: -35.403
bonds (distance) P-C4' energy: -31.559
flat angles C4'-P-C4' energy: -42.056
flat angles P-C4'-P energy: -23.670
tors. eta vs tors. theta energy: -40.760
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -491.075443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.075443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.303950 (E_RNA)
where:
Base-Base interactions energy: -334.866
where: short stacking energy: -129.575
Base-Backbone interact. energy: 1.047
local terms energy: -157.485547
where:
bonds (distance) C4'-P energy: -33.983
bonds (distance) P-C4' energy: -33.681
flat angles C4'-P-C4' energy: -35.647
flat angles P-C4'-P energy: -20.435
tors. eta vs tors. theta energy: -33.740
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -485.213989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.213989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.751634 (E_RNA)
where:
Base-Base interactions energy: -342.113
where: short stacking energy: -132.327
Base-Backbone interact. energy: 5.203
local terms energy: -148.841484
where:
bonds (distance) C4'-P energy: -26.170
bonds (distance) P-C4' energy: -34.123
flat angles C4'-P-C4' energy: -33.255
flat angles P-C4'-P energy: -20.890
tors. eta vs tors. theta energy: -34.405
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -482.925048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.925048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.080306 (E_RNA)
where:
Base-Base interactions energy: -341.406
where: short stacking energy: -134.235
Base-Backbone interact. energy: 0.794
local terms energy: -142.468549
where:
bonds (distance) C4'-P energy: -25.823
bonds (distance) P-C4' energy: -30.275
flat angles C4'-P-C4' energy: -33.044
flat angles P-C4'-P energy: -12.188
tors. eta vs tors. theta energy: -41.139
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: 7, replica: 5
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -443.216374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.216374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.491851 (E_RNA)
where:
Base-Base interactions energy: -303.558
where: short stacking energy: -119.221
Base-Backbone interact. energy: -0.959
local terms energy: -138.975271
where:
bonds (distance) C4'-P energy: -28.451
bonds (distance) P-C4' energy: -30.034
flat angles C4'-P-C4' energy: -27.126
flat angles P-C4'-P energy: -20.917
tors. eta vs tors. theta energy: -32.448
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -447.289474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.289474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.455141 (E_RNA)
where:
Base-Base interactions energy: -303.826
where: short stacking energy: -124.235
Base-Backbone interact. energy: 1.322
local terms energy: -144.950894
where:
bonds (distance) C4'-P energy: -32.356
bonds (distance) P-C4' energy: -25.961
flat angles C4'-P-C4' energy: -34.778
flat angles P-C4'-P energy: -18.959
tors. eta vs tors. theta energy: -32.898
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: 9, replica: 4
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -410.930470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.930470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.444407 (E_RNA)
where:
Base-Base interactions energy: -269.043
where: short stacking energy: -106.634
Base-Backbone interact. energy: 0.147
local terms energy: -142.548515
where:
bonds (distance) C4'-P energy: -27.550
bonds (distance) P-C4' energy: -33.892
flat angles C4'-P-C4' energy: -31.348
flat angles P-C4'-P energy: -19.925
tors. eta vs tors. theta energy: -29.833
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -412.190327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.190327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.730614 (E_RNA)
where:
Base-Base interactions energy: -285.768
where: short stacking energy: -115.799
Base-Backbone interact. energy: -0.633
local terms energy: -126.329817
where:
bonds (distance) C4'-P energy: -15.709
bonds (distance) P-C4' energy: -34.496
flat angles C4'-P-C4' energy: -30.975
flat angles P-C4'-P energy: -24.230
tors. eta vs tors. theta energy: -20.921
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -559.686114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.686114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.066091 (E_RNA)
where:
Base-Base interactions energy: -394.917
where: short stacking energy: -149.170
Base-Backbone interact. energy: -0.825
local terms energy: -164.324276
where:
bonds (distance) C4'-P energy: -34.969
bonds (distance) P-C4' energy: -29.534
flat angles C4'-P-C4' energy: -38.045
flat angles P-C4'-P energy: -23.398
tors. eta vs tors. theta energy: -38.378
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -549.134685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.134685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.250766 (E_RNA)
where:
Base-Base interactions energy: -393.103
where: short stacking energy: -151.255
Base-Backbone interact. energy: -0.640
local terms energy: -155.508273
where:
bonds (distance) C4'-P energy: -30.741
bonds (distance) P-C4' energy: -28.884
flat angles C4'-P-C4' energy: -37.859
flat angles P-C4'-P energy: -20.264
tors. eta vs tors. theta energy: -37.760
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: 2
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -521.876916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.876916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.462558 (E_RNA)
where:
Base-Base interactions energy: -365.768
where: short stacking energy: -150.186
Base-Backbone interact. energy: -0.735
local terms energy: -155.959691
where:
bonds (distance) C4'-P energy: -26.676
bonds (distance) P-C4' energy: -24.931
flat angles C4'-P-C4' energy: -37.586
flat angles P-C4'-P energy: -25.019
tors. eta vs tors. theta energy: -41.747
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: 10
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -495.219401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.219401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.420726 (E_RNA)
where:
Base-Base interactions energy: -348.353
where: short stacking energy: -136.645
Base-Backbone interact. energy: -0.904
local terms energy: -146.163728
where:
bonds (distance) C4'-P energy: -31.306
bonds (distance) P-C4' energy: -31.316
flat angles C4'-P-C4' energy: -29.903
flat angles P-C4'-P energy: -19.669
tors. eta vs tors. theta energy: -33.970
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: 8
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -504.085497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.085497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.590346 (E_RNA)
where:
Base-Base interactions energy: -346.567
where: short stacking energy: -149.171
Base-Backbone interact. energy: -0.983
local terms energy: -157.040115
where:
bonds (distance) C4'-P energy: -25.742
bonds (distance) P-C4' energy: -35.368
flat angles C4'-P-C4' energy: -29.650
flat angles P-C4'-P energy: -20.133
tors. eta vs tors. theta energy: -46.147
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -468.007715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.007715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.282311 (E_RNA)
where:
Base-Base interactions energy: -301.270
where: short stacking energy: -118.658
Base-Backbone interact. energy: -1.438
local terms energy: -166.574434
where:
bonds (distance) C4'-P energy: -34.586
bonds (distance) P-C4' energy: -30.225
flat angles C4'-P-C4' energy: -33.094
flat angles P-C4'-P energy: -27.539
tors. eta vs tors. theta energy: -41.130
Dist. restrs. and SS energy: 1.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -438.140370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.140370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.565219 (E_RNA)
where:
Base-Base interactions energy: -315.392
where: short stacking energy: -120.596
Base-Backbone interact. energy: -0.324
local terms energy: -122.849008
where:
bonds (distance) C4'-P energy: -29.951
bonds (distance) P-C4' energy: -18.705
flat angles C4'-P-C4' energy: -26.219
flat angles P-C4'-P energy: -22.374
tors. eta vs tors. theta energy: -25.600
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: 8, replica: 7
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -425.742010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.742010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.399658 (E_RNA)
where:
Base-Base interactions energy: -295.273
where: short stacking energy: -118.499
Base-Backbone interact. energy: -1.005
local terms energy: -130.121958
where:
bonds (distance) C4'-P energy: -22.866
bonds (distance) P-C4' energy: -27.767
flat angles C4'-P-C4' energy: -31.648
flat angles P-C4'-P energy: -17.851
tors. eta vs tors. theta energy: -29.991
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: 4
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -418.883934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.883934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.184369 (E_RNA)
where:
Base-Base interactions energy: -290.013
where: short stacking energy: -110.081
Base-Backbone interact. energy: 1.050
local terms energy: -131.221784
where:
bonds (distance) C4'-P energy: -29.314
bonds (distance) P-C4' energy: -32.307
flat angles C4'-P-C4' energy: -31.905
flat angles P-C4'-P energy: -13.876
tors. eta vs tors. theta energy: -23.820
Dist. restrs. and SS energy: 1.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -399.851133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.851133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.438928 (E_RNA)
where:
Base-Base interactions energy: -265.358
where: short stacking energy: -108.422
Base-Backbone interact. energy: 0.771
local terms energy: -137.852212
where:
bonds (distance) C4'-P energy: -28.221
bonds (distance) P-C4' energy: -35.311
flat angles C4'-P-C4' energy: -27.324
flat angles P-C4'-P energy: -13.513
tors. eta vs tors. theta energy: -33.483
Dist. restrs. and SS energy: 2.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -537.451909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.451909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.895361 (E_RNA)
where:
Base-Base interactions energy: -392.537
where: short stacking energy: -142.419
Base-Backbone interact. energy: -0.863
local terms energy: -146.495324
where:
bonds (distance) C4'-P energy: -23.672
bonds (distance) P-C4' energy: -32.087
flat angles C4'-P-C4' energy: -25.258
flat angles P-C4'-P energy: -24.778
tors. eta vs tors. theta energy: -40.701
Dist. restrs. and SS energy: 2.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -542.477294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.477294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.695090 (E_RNA)
where:
Base-Base interactions energy: -383.242
where: short stacking energy: -145.033
Base-Backbone interact. energy: -0.146
local terms energy: -159.306367
where:
bonds (distance) C4'-P energy: -29.896
bonds (distance) P-C4' energy: -35.403
flat angles C4'-P-C4' energy: -34.643
flat angles P-C4'-P energy: -23.274
tors. eta vs tors. theta energy: -36.089
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: 2
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -495.333549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.333549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.109857 (E_RNA)
where:
Base-Base interactions energy: -346.102
where: short stacking energy: -135.578
Base-Backbone interact. energy: -1.167
local terms energy: -148.841012
where:
bonds (distance) C4'-P energy: -38.521
bonds (distance) P-C4' energy: -27.445
flat angles C4'-P-C4' energy: -31.046
flat angles P-C4'-P energy: -19.131
tors. eta vs tors. theta energy: -32.698
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: 10
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -493.826516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.826516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.757478 (E_RNA)
where:
Base-Base interactions energy: -351.619
where: short stacking energy: -132.863
Base-Backbone interact. energy: -0.855
local terms energy: -142.282995
where:
bonds (distance) C4'-P energy: -26.260
bonds (distance) P-C4' energy: -30.824
flat angles C4'-P-C4' energy: -34.347
flat angles P-C4'-P energy: -15.199
tors. eta vs tors. theta energy: -35.653
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: 8
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -495.447464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.447464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.922849 (E_RNA)
where:
Base-Base interactions energy: -342.775
where: short stacking energy: -138.752
Base-Backbone interact. energy: -1.352
local terms energy: -151.796720
where:
bonds (distance) C4'-P energy: -29.462
bonds (distance) P-C4' energy: -32.557
flat angles C4'-P-C4' energy: -34.701
flat angles P-C4'-P energy: -17.684
tors. eta vs tors. theta energy: -37.392
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: 6, replica: 1
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -460.071237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.071237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.220996 (E_RNA)
where:
Base-Base interactions energy: -305.972
where: short stacking energy: -118.794
Base-Backbone interact. energy: -1.712
local terms energy: -152.536241
where:
bonds (distance) C4'-P energy: -34.972
bonds (distance) P-C4' energy: -31.410
flat angles C4'-P-C4' energy: -34.294
flat angles P-C4'-P energy: -23.241
tors. eta vs tors. theta energy: -28.619
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: 7, replica: 7
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -450.112045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.112045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.415287 (E_RNA)
where:
Base-Base interactions energy: -303.922
where: short stacking energy: -121.036
Base-Backbone interact. energy: -0.714
local terms energy: -145.779104
where:
bonds (distance) C4'-P energy: -31.052
bonds (distance) P-C4' energy: -29.719
flat angles C4'-P-C4' energy: -28.270
flat angles P-C4'-P energy: -22.382
tors. eta vs tors. theta energy: -34.356
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -427.697392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.697392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.992114 (E_RNA)
where:
Base-Base interactions energy: -286.272
where: short stacking energy: -111.830
Base-Backbone interact. energy: -2.102
local terms energy: -139.618958
where:
bonds (distance) C4'-P energy: -27.781
bonds (distance) P-C4' energy: -28.970
flat angles C4'-P-C4' energy: -36.135
flat angles P-C4'-P energy: -20.995
tors. eta vs tors. theta energy: -25.738
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: 9, replica: 6
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -398.034188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.034188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.364302 (E_RNA)
where:
Base-Base interactions energy: -284.168
where: short stacking energy: -113.071
Base-Backbone interact. energy: -0.300
local terms energy: -113.896643
where:
bonds (distance) C4'-P energy: -23.150
bonds (distance) P-C4' energy: -23.476
flat angles C4'-P-C4' energy: -28.238
flat angles P-C4'-P energy: -13.386
tors. eta vs tors. theta energy: -25.647
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -395.617674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.617674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.739639 (E_RNA)
where:
Base-Base interactions energy: -288.850
where: short stacking energy: -96.681
Base-Backbone interact. energy: 2.148
local terms energy: -109.038211
where:
bonds (distance) C4'-P energy: -22.492
bonds (distance) P-C4' energy: -25.460
flat angles C4'-P-C4' energy: -24.061
flat angles P-C4'-P energy: -15.922
tors. eta vs tors. theta energy: -21.103
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: 1, replica: 9
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -550.160825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.160825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.097792 (E_RNA)
where:
Base-Base interactions energy: -376.810
where: short stacking energy: -152.560
Base-Backbone interact. energy: -2.097
local terms energy: -172.190993
where:
bonds (distance) C4'-P energy: -33.653
bonds (distance) P-C4' energy: -34.758
flat angles C4'-P-C4' energy: -34.868
flat angles P-C4'-P energy: -22.277
tors. eta vs tors. theta energy: -46.636
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -550.393462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.393462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.627745 (E_RNA)
where:
Base-Base interactions energy: -386.703
where: short stacking energy: -154.860
Base-Backbone interact. energy: -0.842
local terms energy: -163.082671
where:
bonds (distance) C4'-P energy: -31.800
bonds (distance) P-C4' energy: -34.818
flat angles C4'-P-C4' energy: -35.146
flat angles P-C4'-P energy: -19.972
tors. eta vs tors. theta energy: -41.347
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -515.510400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.510400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.158735 (E_RNA)
where:
Base-Base interactions energy: -358.232
where: short stacking energy: -148.636
Base-Backbone interact. energy: -0.320
local terms energy: -157.606895
where:
bonds (distance) C4'-P energy: -34.140
bonds (distance) P-C4' energy: -23.849
flat angles C4'-P-C4' energy: -37.587
flat angles P-C4'-P energy: -24.863
tors. eta vs tors. theta energy: -37.168
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -493.716113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.716113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.330308 (E_RNA)
where:
Base-Base interactions energy: -350.181
where: short stacking energy: -135.346
Base-Backbone interact. energy: -1.610
local terms energy: -142.539369
where:
bonds (distance) C4'-P energy: -23.233
bonds (distance) P-C4' energy: -32.669
flat angles C4'-P-C4' energy: -33.653
flat angles P-C4'-P energy: -17.978
tors. eta vs tors. theta energy: -35.006
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -491.197439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.197439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.520302 (E_RNA)
where:
Base-Base interactions energy: -336.341
where: short stacking energy: -116.110
Base-Backbone interact. energy: -1.435
local terms energy: -153.744222
where:
bonds (distance) C4'-P energy: -37.977
bonds (distance) P-C4' energy: -35.173
flat angles C4'-P-C4' energy: -25.788
flat angles P-C4'-P energy: -22.293
tors. eta vs tors. theta energy: -32.514
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -479.187305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.187305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.346336 (E_RNA)
where:
Base-Base interactions energy: -323.309
where: short stacking energy: -133.311
Base-Backbone interact. energy: -0.539
local terms energy: -155.497735
where:
bonds (distance) C4'-P energy: -33.788
bonds (distance) P-C4' energy: -28.408
flat angles C4'-P-C4' energy: -34.479
flat angles P-C4'-P energy: -26.539
tors. eta vs tors. theta energy: -32.283
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -446.918950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.918950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.228124 (E_RNA)
where:
Base-Base interactions energy: -297.726
where: short stacking energy: -117.563
Base-Backbone interact. energy: -0.836
local terms energy: -148.666333
where:
bonds (distance) C4'-P energy: -28.239
bonds (distance) P-C4' energy: -37.949
flat angles C4'-P-C4' energy: -32.688
flat angles P-C4'-P energy: -19.239
tors. eta vs tors. theta energy: -30.552
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -419.731815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.731815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.814646 (E_RNA)
where:
Base-Base interactions energy: -295.551
where: short stacking energy: -106.596
Base-Backbone interact. energy: -0.634
local terms energy: -123.629147
where:
bonds (distance) C4'-P energy: -25.147
bonds (distance) P-C4' energy: -27.851
flat angles C4'-P-C4' energy: -33.166
flat angles P-C4'-P energy: -12.131
tors. eta vs tors. theta energy: -25.335
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: 9, replica: 6
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -408.400560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.400560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.233960 (E_RNA)
where:
Base-Base interactions energy: -277.772
where: short stacking energy: -105.750
Base-Backbone interact. energy: -0.650
local terms energy: -130.812172
where:
bonds (distance) C4'-P energy: -27.227
bonds (distance) P-C4' energy: -26.526
flat angles C4'-P-C4' energy: -33.912
flat angles P-C4'-P energy: -12.591
tors. eta vs tors. theta energy: -30.556
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -378.334688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.334688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.202878 (E_RNA)
where:
Base-Base interactions energy: -249.360
where: short stacking energy: -95.802
Base-Backbone interact. energy: -0.565
local terms energy: -129.278096
where:
bonds (distance) C4'-P energy: -23.183
bonds (distance) P-C4' energy: -34.548
flat angles C4'-P-C4' energy: -28.202
flat angles P-C4'-P energy: -23.896
tors. eta vs tors. theta energy: -19.449
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -549.477819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.477819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.252423 (E_RNA)
where:
Base-Base interactions energy: -373.472
where: short stacking energy: -151.053
Base-Backbone interact. energy: -1.211
local terms energy: -175.568800
where:
bonds (distance) C4'-P energy: -36.372
bonds (distance) P-C4' energy: -33.400
flat angles C4'-P-C4' energy: -37.031
flat angles P-C4'-P energy: -23.061
tors. eta vs tors. theta energy: -45.705
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: 2, replica: 9
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -543.230990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.230990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.474768 (E_RNA)
where:
Base-Base interactions energy: -386.838
where: short stacking energy: -148.007
Base-Backbone interact. energy: 0.170
local terms energy: -156.806746
where:
bonds (distance) C4'-P energy: -28.924
bonds (distance) P-C4' energy: -34.100
flat angles C4'-P-C4' energy: -34.171
flat angles P-C4'-P energy: -17.508
tors. eta vs tors. theta energy: -42.103
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: 112
Temperature: 1.000000
Total energy: -504.854785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.854785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.341896 (E_RNA)
where:
Base-Base interactions energy: -336.563
where: short stacking energy: -124.228
Base-Backbone interact. energy: 0.626
local terms energy: -169.405098
where:
bonds (distance) C4'-P energy: -35.327
bonds (distance) P-C4' energy: -37.434
flat angles C4'-P-C4' energy: -34.484
flat angles P-C4'-P energy: -26.198
tors. eta vs tors. theta energy: -35.962
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -517.131060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.131060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.746612 (E_RNA)
where:
Base-Base interactions energy: -354.363
where: short stacking energy: -154.239
Base-Backbone interact. energy: -0.634
local terms energy: -162.749349
where:
bonds (distance) C4'-P energy: -31.485
bonds (distance) P-C4' energy: -33.711
flat angles C4'-P-C4' energy: -35.137
flat angles P-C4'-P energy: -22.162
tors. eta vs tors. theta energy: -40.253
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: 5, replica: 7
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -482.829611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.829611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.025344 (E_RNA)
where:
Base-Base interactions energy: -323.937
where: short stacking energy: -132.143
Base-Backbone interact. energy: -0.591
local terms energy: -158.497449
where:
bonds (distance) C4'-P energy: -31.867
bonds (distance) P-C4' energy: -30.869
flat angles C4'-P-C4' energy: -30.891
flat angles P-C4'-P energy: -27.105
tors. eta vs tors. theta energy: -37.766
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: 10
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -474.254480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.254480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.189281 (E_RNA)
where:
Base-Base interactions energy: -332.019
where: short stacking energy: -129.318
Base-Backbone interact. energy: -1.030
local terms energy: -142.140425
where:
bonds (distance) C4'-P energy: -24.629
bonds (distance) P-C4' energy: -30.904
flat angles C4'-P-C4' energy: -32.962
flat angles P-C4'-P energy: -20.891
tors. eta vs tors. theta energy: -32.755
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: 7, replica: 5
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -437.029604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.029604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.574081 (E_RNA)
where:
Base-Base interactions energy: -299.821
where: short stacking energy: -111.333
Base-Backbone interact. energy: -1.318
local terms energy: -136.434293
where:
bonds (distance) C4'-P energy: -25.747
bonds (distance) P-C4' energy: -23.804
flat angles C4'-P-C4' energy: -35.551
flat angles P-C4'-P energy: -24.849
tors. eta vs tors. theta energy: -26.483
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -441.076923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.076923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.466014 (E_RNA)
where:
Base-Base interactions energy: -305.582
where: short stacking energy: -127.074
Base-Backbone interact. energy: -0.773
local terms energy: -135.111151
where:
bonds (distance) C4'-P energy: -29.528
bonds (distance) P-C4' energy: -37.179
flat angles C4'-P-C4' energy: -20.780
flat angles P-C4'-P energy: -20.054
tors. eta vs tors. theta energy: -27.571
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -407.103859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.103859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.855814 (E_RNA)
where:
Base-Base interactions energy: -284.063
where: short stacking energy: -111.052
Base-Backbone interact. energy: -1.186
local terms energy: -122.606697
where:
bonds (distance) C4'-P energy: -24.667
bonds (distance) P-C4' energy: -30.587
flat angles C4'-P-C4' energy: -26.510
flat angles P-C4'-P energy: -16.506
tors. eta vs tors. theta energy: -24.337
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: 10, replica: 4
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -386.611540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.611540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.843355 (E_RNA)
where:
Base-Base interactions energy: -259.675
where: short stacking energy: -90.134
Base-Backbone interact. energy: 4.434
local terms energy: -131.602379
where:
bonds (distance) C4'-P energy: -22.781
bonds (distance) P-C4' energy: -33.754
flat angles C4'-P-C4' energy: -36.667
flat angles P-C4'-P energy: -16.071
tors. eta vs tors. theta energy: -22.329
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: 1, replica: 3
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -559.339091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.339091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.454452 (E_RNA)
where:
Base-Base interactions energy: -388.281
where: short stacking energy: -154.692
Base-Backbone interact. energy: -0.836
local terms energy: -170.337409
where:
bonds (distance) C4'-P energy: -34.372
bonds (distance) P-C4' energy: -33.247
flat angles C4'-P-C4' energy: -32.761
flat angles P-C4'-P energy: -25.078
tors. eta vs tors. theta energy: -44.879
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -538.184731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.184731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.496454 (E_RNA)
where:
Base-Base interactions energy: -375.521
where: short stacking energy: -144.218
Base-Backbone interact. energy: -1.313
local terms energy: -161.662577
where:
bonds (distance) C4'-P energy: -32.409
bonds (distance) P-C4' energy: -32.650
flat angles C4'-P-C4' energy: -34.443
flat angles P-C4'-P energy: -22.801
tors. eta vs tors. theta energy: -39.359
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: 8
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -505.468238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.468238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.209848 (E_RNA)
where:
Base-Base interactions energy: -358.796
where: short stacking energy: -140.581
Base-Backbone interact. energy: 0.851
local terms energy: -148.264997
where:
bonds (distance) C4'-P energy: -24.333
bonds (distance) P-C4' energy: -29.471
flat angles C4'-P-C4' energy: -38.244
flat angles P-C4'-P energy: -22.367
tors. eta vs tors. theta energy: -33.850
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -500.172259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.172259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.466634 (E_RNA)
where:
Base-Base interactions energy: -338.889
where: short stacking energy: -129.832
Base-Backbone interact. energy: -0.776
local terms energy: -160.802099
where:
bonds (distance) C4'-P energy: -33.164
bonds (distance) P-C4' energy: -28.508
flat angles C4'-P-C4' energy: -30.144
flat angles P-C4'-P energy: -28.376
tors. eta vs tors. theta energy: -40.610
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -476.494705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.494705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.331837 (E_RNA)
where:
Base-Base interactions energy: -335.872
where: short stacking energy: -121.533
Base-Backbone interact. energy: 0.347
local terms energy: -141.806476
where:
bonds (distance) C4'-P energy: -33.872
bonds (distance) P-C4' energy: -28.375
flat angles C4'-P-C4' energy: -33.553
flat angles P-C4'-P energy: -19.639
tors. eta vs tors. theta energy: -26.367
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: 10
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -456.514755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.514755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.021953 (E_RNA)
where:
Base-Base interactions energy: -325.945
where: short stacking energy: -116.487
Base-Backbone interact. energy: -0.188
local terms energy: -130.889673
where:
bonds (distance) C4'-P energy: -30.858
bonds (distance) P-C4' energy: -18.117
flat angles C4'-P-C4' energy: -28.490
flat angles P-C4'-P energy: -22.751
tors. eta vs tors. theta energy: -30.674
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -425.504224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.504224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.764675 (E_RNA)
where:
Base-Base interactions energy: -284.486
where: short stacking energy: -105.051
Base-Backbone interact. energy: -0.134
local terms energy: -141.144803
where:
bonds (distance) C4'-P energy: -29.455
bonds (distance) P-C4' energy: -32.480
flat angles C4'-P-C4' energy: -35.043
flat angles P-C4'-P energy: -23.026
tors. eta vs tors. theta energy: -21.141
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: 8, replica: 1
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -444.818744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.818744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.191862 (E_RNA)
where:
Base-Base interactions energy: -297.518
where: short stacking energy: -115.889
Base-Backbone interact. energy: -0.559
local terms energy: -147.114498
where:
bonds (distance) C4'-P energy: -28.359
bonds (distance) P-C4' energy: -34.047
flat angles C4'-P-C4' energy: -29.674
flat angles P-C4'-P energy: -21.448
tors. eta vs tors. theta energy: -33.586
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -425.338531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.338531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.909344 (E_RNA)
where:
Base-Base interactions energy: -289.253
where: short stacking energy: -124.862
Base-Backbone interact. energy: -0.878
local terms energy: -135.778511
where:
bonds (distance) C4'-P energy: -21.169
bonds (distance) P-C4' energy: -31.250
flat angles C4'-P-C4' energy: -33.844
flat angles P-C4'-P energy: -17.610
tors. eta vs tors. theta energy: -31.906
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -387.457577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.457577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.290714 (E_RNA)
where:
Base-Base interactions energy: -255.850
where: short stacking energy: -94.641
Base-Backbone interact. energy: -0.283
local terms energy: -133.157187
where:
bonds (distance) C4'-P energy: -30.343
bonds (distance) P-C4' energy: -30.580
flat angles C4'-P-C4' energy: -29.867
flat angles P-C4'-P energy: -18.201
tors. eta vs tors. theta energy: -24.166
Dist. restrs. and SS energy: 1.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -547.847959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.847959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.271441 (E_RNA)
where:
Base-Base interactions energy: -402.347
where: short stacking energy: -162.558
Base-Backbone interact. energy: 1.077
local terms energy: -147.001027
where:
bonds (distance) C4'-P energy: -22.780
bonds (distance) P-C4' energy: -30.825
flat angles C4'-P-C4' energy: -34.179
flat angles P-C4'-P energy: -11.316
tors. eta vs tors. theta energy: -47.901
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -546.614356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.614356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.853211 (E_RNA)
where:
Base-Base interactions energy: -385.919
where: short stacking energy: -142.753
Base-Backbone interact. energy: -0.329
local terms energy: -160.605539
where:
bonds (distance) C4'-P energy: -34.214
bonds (distance) P-C4' energy: -34.360
flat angles C4'-P-C4' energy: -31.285
flat angles P-C4'-P energy: -20.381
tors. eta vs tors. theta energy: -40.366
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: 8
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -510.102438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.102438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.659713 (E_RNA)
where:
Base-Base interactions energy: -361.326
where: short stacking energy: -133.844
Base-Backbone interact. energy: 1.952
local terms energy: -151.286135
where:
bonds (distance) C4'-P energy: -28.007
bonds (distance) P-C4' energy: -29.299
flat angles C4'-P-C4' energy: -34.544
flat angles P-C4'-P energy: -24.016
tors. eta vs tors. theta energy: -35.420
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: 2
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -514.805241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.805241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.949647 (E_RNA)
where:
Base-Base interactions energy: -345.465
where: short stacking energy: -139.353
Base-Backbone interact. energy: -0.024
local terms energy: -170.460617
where:
bonds (distance) C4'-P energy: -27.486
bonds (distance) P-C4' energy: -38.287
flat angles C4'-P-C4' energy: -34.678
flat angles P-C4'-P energy: -25.599
tors. eta vs tors. theta energy: -44.410
Dist. restrs. and SS energy: 1.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -466.271879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.271879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.759510 (E_RNA)
where:
Base-Base interactions energy: -325.567
where: short stacking energy: -132.543
Base-Backbone interact. energy: -0.685
local terms energy: -140.507104
where:
bonds (distance) C4'-P energy: -34.770
bonds (distance) P-C4' energy: -34.820
flat angles C4'-P-C4' energy: -27.478
flat angles P-C4'-P energy: -12.173
tors. eta vs tors. theta energy: -31.266
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -469.015426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.015426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.794920 (E_RNA)
where:
Base-Base interactions energy: -319.781
where: short stacking energy: -129.405
Base-Backbone interact. energy: -0.232
local terms energy: -149.782558
where:
bonds (distance) C4'-P energy: -32.020
bonds (distance) P-C4' energy: -27.995
flat angles C4'-P-C4' energy: -30.962
flat angles P-C4'-P energy: -22.128
tors. eta vs tors. theta energy: -36.677
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: 1
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -443.957114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.957114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.314301 (E_RNA)
where:
Base-Base interactions energy: -308.645
where: short stacking energy: -121.924
Base-Backbone interact. energy: -0.723
local terms energy: -134.946819
where:
bonds (distance) C4'-P energy: -23.571
bonds (distance) P-C4' energy: -30.573
flat angles C4'-P-C4' energy: -29.863
flat angles P-C4'-P energy: -20.566
tors. eta vs tors. theta energy: -30.373
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: 8, replica: 5
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -434.219542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.219542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.180888 (E_RNA)
where:
Base-Base interactions energy: -297.529
where: short stacking energy: -116.026
Base-Backbone interact. energy: 0.093
local terms energy: -138.744094
where:
bonds (distance) C4'-P energy: -26.333
bonds (distance) P-C4' energy: -36.015
flat angles C4'-P-C4' energy: -29.480
flat angles P-C4'-P energy: -18.149
tors. eta vs tors. theta energy: -28.768
Dist. restrs. and SS energy: 1.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -363.196205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.196205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.732098 (E_RNA)
where:
Base-Base interactions energy: -253.811
where: short stacking energy: -93.284
Base-Backbone interact. energy: 0.865
local terms energy: -110.785647
where:
bonds (distance) C4'-P energy: -24.291
bonds (distance) P-C4' energy: -27.074
flat angles C4'-P-C4' energy: -17.314
flat angles P-C4'-P energy: -17.183
tors. eta vs tors. theta energy: -24.925
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: 10, replica: 6
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -402.694224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.694224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.936499 (E_RNA)
where:
Base-Base interactions energy: -281.810
where: short stacking energy: -102.389
Base-Backbone interact. energy: -1.377
local terms energy: -119.748618
where:
bonds (distance) C4'-P energy: -25.940
bonds (distance) P-C4' energy: -25.149
flat angles C4'-P-C4' energy: -27.087
flat angles P-C4'-P energy: -16.216
tors. eta vs tors. theta energy: -25.356
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: 1, replica: 9
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -555.589342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.589342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.361192 (E_RNA)
where:
Base-Base interactions energy: -387.021
where: short stacking energy: -153.398
Base-Backbone interact. energy: -0.812
local terms energy: -168.527693
where:
bonds (distance) C4'-P energy: -37.062
bonds (distance) P-C4' energy: -33.493
flat angles C4'-P-C4' energy: -35.347
flat angles P-C4'-P energy: -19.299
tors. eta vs tors. theta energy: -43.327
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: 2, replica: 3
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -542.686523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.686523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.392706 (E_RNA)
where:
Base-Base interactions energy: -386.825
where: short stacking energy: -152.808
Base-Backbone interact. energy: 0.250
local terms energy: -156.817672
where:
bonds (distance) C4'-P energy: -29.399
bonds (distance) P-C4' energy: -25.944
flat angles C4'-P-C4' energy: -32.527
flat angles P-C4'-P energy: -24.632
tors. eta vs tors. theta energy: -44.315
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -512.695491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.695491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.137036 (E_RNA)
where:
Base-Base interactions energy: -349.173
where: short stacking energy: -141.830
Base-Backbone interact. energy: 0.554
local terms energy: -164.517686
where:
bonds (distance) C4'-P energy: -33.364
bonds (distance) P-C4' energy: -37.784
flat angles C4'-P-C4' energy: -33.531
flat angles P-C4'-P energy: -22.699
tors. eta vs tors. theta energy: -37.140
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: 4, replica: 10
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -472.422483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.422483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.649786 (E_RNA)
where:
Base-Base interactions energy: -321.094
where: short stacking energy: -125.824
Base-Backbone interact. energy: -0.149
local terms energy: -151.407641
where:
bonds (distance) C4'-P energy: -29.575
bonds (distance) P-C4' energy: -33.080
flat angles C4'-P-C4' energy: -33.980
flat angles P-C4'-P energy: -17.750
tors. eta vs tors. theta energy: -37.023
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -484.163810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.163810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.596893 (E_RNA)
where:
Base-Base interactions energy: -313.083
where: short stacking energy: -135.263
Base-Backbone interact. energy: -0.959
local terms energy: -170.555479
where:
bonds (distance) C4'-P energy: -35.689
bonds (distance) P-C4' energy: -31.096
flat angles C4'-P-C4' energy: -35.899
flat angles P-C4'-P energy: -27.714
tors. eta vs tors. theta energy: -40.157
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: 6, replica: 7
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -464.643333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.643333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.845036 (E_RNA)
where:
Base-Base interactions energy: -311.156
where: short stacking energy: -121.466
Base-Backbone interact. energy: -0.294
local terms energy: -153.394745
where:
bonds (distance) C4'-P energy: -29.844
bonds (distance) P-C4' energy: -29.834
flat angles C4'-P-C4' energy: -37.618
flat angles P-C4'-P energy: -26.111
tors. eta vs tors. theta energy: -29.988
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: 7, replica: 1
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -440.064256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.064256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.409001 (E_RNA)
where:
Base-Base interactions energy: -294.836
where: short stacking energy: -115.570
Base-Backbone interact. energy: -0.528
local terms energy: -146.044662
where:
bonds (distance) C4'-P energy: -34.309
bonds (distance) P-C4' energy: -31.140
flat angles C4'-P-C4' energy: -29.317
flat angles P-C4'-P energy: -13.558
tors. eta vs tors. theta energy: -37.720
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: 8, replica: 5
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -439.651524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.651524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.110056 (E_RNA)
where:
Base-Base interactions energy: -309.321
where: short stacking energy: -113.858
Base-Backbone interact. energy: -0.419
local terms energy: -130.370074
where:
bonds (distance) C4'-P energy: -22.651
bonds (distance) P-C4' energy: -26.758
flat angles C4'-P-C4' energy: -32.695
flat angles P-C4'-P energy: -21.710
tors. eta vs tors. theta energy: -26.556
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -350.258932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.258932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.298952 (E_RNA)
where:
Base-Base interactions energy: -229.659
where: short stacking energy: -97.486
Base-Backbone interact. energy: -1.913
local terms energy: -121.727079
where:
bonds (distance) C4'-P energy: -26.828
bonds (distance) P-C4' energy: -26.998
flat angles C4'-P-C4' energy: -33.601
flat angles P-C4'-P energy: -17.197
tors. eta vs tors. theta energy: -17.104
Dist. restrs. and SS energy: 3.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -404.374886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.374886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.052193 (E_RNA)
where:
Base-Base interactions energy: -270.536
where: short stacking energy: -118.189
Base-Backbone interact. energy: -0.253
local terms energy: -135.263447
where:
bonds (distance) C4'-P energy: -32.993
bonds (distance) P-C4' energy: -21.399
flat angles C4'-P-C4' energy: -34.238
flat angles P-C4'-P energy: -12.848
tors. eta vs tors. theta energy: -33.785
Dist. restrs. and SS energy: 1.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -546.778756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.778756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.946261 (E_RNA)
where:
Base-Base interactions energy: -365.938
where: short stacking energy: -142.330
Base-Backbone interact. energy: -1.294
local terms energy: -179.714746
where:
bonds (distance) C4'-P energy: -38.810
bonds (distance) P-C4' energy: -34.300
flat angles C4'-P-C4' energy: -36.906
flat angles P-C4'-P energy: -23.955
tors. eta vs tors. theta energy: -45.744
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: 3
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -546.967696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.967696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.286906 (E_RNA)
where:
Base-Base interactions energy: -387.028
where: short stacking energy: -144.275
Base-Backbone interact. energy: -1.300
local terms energy: -158.958731
where:
bonds (distance) C4'-P energy: -28.030
bonds (distance) P-C4' energy: -38.537
flat angles C4'-P-C4' energy: -37.291
flat angles P-C4'-P energy: -19.566
tors. eta vs tors. theta energy: -35.536
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -493.516896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.516896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.555316 (E_RNA)
where:
Base-Base interactions energy: -340.889
where: short stacking energy: -152.562
Base-Backbone interact. energy: -0.428
local terms energy: -152.238185
where:
bonds (distance) C4'-P energy: -31.454
bonds (distance) P-C4' energy: -30.123
flat angles C4'-P-C4' energy: -33.717
flat angles P-C4'-P energy: -22.006
tors. eta vs tors. theta energy: -34.938
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -499.148362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.148362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.540779 (E_RNA)
where:
Base-Base interactions energy: -341.715
where: short stacking energy: -136.744
Base-Backbone interact. energy: -0.738
local terms energy: -157.087137
where:
bonds (distance) C4'-P energy: -32.043
bonds (distance) P-C4' energy: -33.072
flat angles C4'-P-C4' energy: -25.854
flat angles P-C4'-P energy: -23.080
tors. eta vs tors. theta energy: -43.038
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: 5, replica: 2
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -456.391456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.391456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.904200 (E_RNA)
where:
Base-Base interactions energy: -320.217
where: short stacking energy: -127.516
Base-Backbone interact. energy: -0.972
local terms energy: -135.714638
where:
bonds (distance) C4'-P energy: -20.223
bonds (distance) P-C4' energy: -33.258
flat angles C4'-P-C4' energy: -24.799
flat angles P-C4'-P energy: -19.542
tors. eta vs tors. theta energy: -37.892
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -457.039434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.039434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.508212 (E_RNA)
where:
Base-Base interactions energy: -333.497
where: short stacking energy: -132.183
Base-Backbone interact. energy: -1.008
local terms energy: -123.002863
where:
bonds (distance) C4'-P energy: -19.704
bonds (distance) P-C4' energy: -30.590
flat angles C4'-P-C4' energy: -29.180
flat angles P-C4'-P energy: -10.461
tors. eta vs tors. theta energy: -33.068
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: 5
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -459.587979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.587979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.796167 (E_RNA)
where:
Base-Base interactions energy: -307.785
where: short stacking energy: -124.419
Base-Backbone interact. energy: -1.059
local terms energy: -150.952037
where:
bonds (distance) C4'-P energy: -28.577
bonds (distance) P-C4' energy: -25.102
flat angles C4'-P-C4' energy: -34.259
flat angles P-C4'-P energy: -21.271
tors. eta vs tors. theta energy: -41.742
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -438.080082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.080082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.523973 (E_RNA)
where:
Base-Base interactions energy: -289.194
where: short stacking energy: -115.210
Base-Backbone interact. energy: -1.654
local terms energy: -147.676166
where:
bonds (distance) C4'-P energy: -30.695
bonds (distance) P-C4' energy: -30.681
flat angles C4'-P-C4' energy: -30.106
flat angles P-C4'-P energy: -24.794
tors. eta vs tors. theta energy: -31.399
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -414.263875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.263875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.601138 (E_RNA)
where:
Base-Base interactions energy: -295.680
where: short stacking energy: -114.703
Base-Backbone interact. energy: -0.422
local terms energy: -118.498625
where:
bonds (distance) C4'-P energy: -22.883
bonds (distance) P-C4' energy: -23.836
flat angles C4'-P-C4' energy: -25.886
flat angles P-C4'-P energy: -17.165
tors. eta vs tors. theta energy: -28.729
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: 10, replica: 4
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -368.143080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.143080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.923591 (E_RNA)
where:
Base-Base interactions energy: -263.704
where: short stacking energy: -99.378
Base-Backbone interact. energy: 1.063
local terms energy: -106.282200
where:
bonds (distance) C4'-P energy: -21.993
bonds (distance) P-C4' energy: -22.478
flat angles C4'-P-C4' energy: -27.207
flat angles P-C4'-P energy: -13.123
tors. eta vs tors. theta energy: -21.480
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: 9
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -567.236383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.236383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.524904 (E_RNA)
where:
Base-Base interactions energy: -389.830
where: short stacking energy: -142.036
Base-Backbone interact. energy: -1.718
local terms energy: -175.976278
where:
bonds (distance) C4'-P energy: -36.454
bonds (distance) P-C4' energy: -38.562
flat angles C4'-P-C4' energy: -34.736
flat angles P-C4'-P energy: -22.402
tors. eta vs tors. theta energy: -43.822
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: 3
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -537.385620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.385620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.584533 (E_RNA)
where:
Base-Base interactions energy: -389.400
where: short stacking energy: -142.539
Base-Backbone interact. energy: -0.354
local terms energy: -147.830536
where:
bonds (distance) C4'-P energy: -33.695
bonds (distance) P-C4' energy: -34.906
flat angles C4'-P-C4' energy: -28.736
flat angles P-C4'-P energy: -14.855
tors. eta vs tors. theta energy: -35.640
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: 10
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -489.446476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.446476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.690510 (E_RNA)
where:
Base-Base interactions energy: -336.414
where: short stacking energy: -138.143
Base-Backbone interact. energy: -1.374
local terms energy: -151.903195
where:
bonds (distance) C4'-P energy: -28.700
bonds (distance) P-C4' energy: -33.139
flat angles C4'-P-C4' energy: -30.643
flat angles P-C4'-P energy: -23.808
tors. eta vs tors. theta energy: -35.613
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -504.665569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.665569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.225962 (E_RNA)
where:
Base-Base interactions energy: -357.259
where: short stacking energy: -143.889
Base-Backbone interact. energy: -1.370
local terms energy: -146.597043
where:
bonds (distance) C4'-P energy: -30.004
bonds (distance) P-C4' energy: -27.175
flat angles C4'-P-C4' energy: -32.002
flat angles P-C4'-P energy: -16.963
tors. eta vs tors. theta energy: -40.452
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -468.089958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.089958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.800264 (E_RNA)
where:
Base-Base interactions energy: -311.652
where: short stacking energy: -132.808
Base-Backbone interact. energy: -0.750
local terms energy: -156.398620
where:
bonds (distance) C4'-P energy: -30.257
bonds (distance) P-C4' energy: -29.637
flat angles C4'-P-C4' energy: -30.816
flat angles P-C4'-P energy: -28.402
tors. eta vs tors. theta energy: -37.287
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: 6, replica: 5
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -472.766953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.766953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.613561 (E_RNA)
where:
Base-Base interactions energy: -327.860
where: short stacking energy: -140.428
Base-Backbone interact. energy: -0.413
local terms energy: -145.340020
where:
bonds (distance) C4'-P energy: -30.467
bonds (distance) P-C4' energy: -33.874
flat angles C4'-P-C4' energy: -31.967
flat angles P-C4'-P energy: -14.778
tors. eta vs tors. theta energy: -34.253
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -458.368944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.368944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.725711 (E_RNA)
where:
Base-Base interactions energy: -310.421
where: short stacking energy: -116.261
Base-Backbone interact. energy: 1.524
local terms energy: -149.828179
where:
bonds (distance) C4'-P energy: -30.762
bonds (distance) P-C4' energy: -32.365
flat angles C4'-P-C4' energy: -33.867
flat angles P-C4'-P energy: -25.319
tors. eta vs tors. theta energy: -27.516
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: 8, replica: 6
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -420.657330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.657330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.157837 (E_RNA)
where:
Base-Base interactions energy: -285.941
where: short stacking energy: -104.779
Base-Backbone interact. energy: -0.505
local terms energy: -134.711281
where:
bonds (distance) C4'-P energy: -28.652
bonds (distance) P-C4' energy: -31.951
flat angles C4'-P-C4' energy: -28.963
flat angles P-C4'-P energy: -16.235
tors. eta vs tors. theta energy: -28.910
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -430.418867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.418867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.182813 (E_RNA)
where:
Base-Base interactions energy: -303.777
where: short stacking energy: -116.947
Base-Backbone interact. energy: 2.482
local terms energy: -129.888342
where:
bonds (distance) C4'-P energy: -24.511
bonds (distance) P-C4' energy: -26.945
flat angles C4'-P-C4' energy: -28.092
flat angles P-C4'-P energy: -21.237
tors. eta vs tors. theta energy: -29.103
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -321.016032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.016032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.192493 (E_RNA)
where:
Base-Base interactions energy: -230.790
where: short stacking energy: -85.548
Base-Backbone interact. energy: 0.643
local terms energy: -101.045865
where:
bonds (distance) C4'-P energy: -27.237
bonds (distance) P-C4' energy: -25.802
flat angles C4'-P-C4' energy: -23.522
flat angles P-C4'-P energy: -10.952
tors. eta vs tors. theta energy: -13.534
Dist. restrs. and SS energy: 10.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -560.476816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.476816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.081235 (E_RNA)
where:
Base-Base interactions energy: -388.005
where: short stacking energy: -156.087
Base-Backbone interact. energy: -1.323
local terms energy: -171.753097
where:
bonds (distance) C4'-P energy: -36.431
bonds (distance) P-C4' energy: -34.328
flat angles C4'-P-C4' energy: -34.251
flat angles P-C4'-P energy: -21.694
tors. eta vs tors. theta energy: -45.049
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -534.596294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.596294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.390937 (E_RNA)
where:
Base-Base interactions energy: -367.586
where: short stacking energy: -144.510
Base-Backbone interact. energy: -0.506
local terms energy: -167.298105
where:
bonds (distance) C4'-P energy: -35.883
bonds (distance) P-C4' energy: -37.711
flat angles C4'-P-C4' energy: -33.471
flat angles P-C4'-P energy: -19.805
tors. eta vs tors. theta energy: -40.429
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: 8
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -521.385765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.385765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.393792 (E_RNA)
where:
Base-Base interactions energy: -352.676
where: short stacking energy: -147.978
Base-Backbone interact. energy: -0.871
local terms energy: -167.846419
where:
bonds (distance) C4'-P energy: -35.196
bonds (distance) P-C4' energy: -31.336
flat angles C4'-P-C4' energy: -35.350
flat angles P-C4'-P energy: -25.148
tors. eta vs tors. theta energy: -40.817
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -501.164451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.164451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.310785 (E_RNA)
where:
Base-Base interactions energy: -350.476
where: short stacking energy: -141.716
Base-Backbone interact. energy: -0.750
local terms energy: -150.085259
where:
bonds (distance) C4'-P energy: -27.884
bonds (distance) P-C4' energy: -33.486
flat angles C4'-P-C4' energy: -36.302
flat angles P-C4'-P energy: -22.257
tors. eta vs tors. theta energy: -30.155
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: 5, replica: 5
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -504.194878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.194878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.384040 (E_RNA)
where:
Base-Base interactions energy: -341.664
where: short stacking energy: -146.233
Base-Backbone interact. energy: 1.249
local terms energy: -163.969856
where:
bonds (distance) C4'-P energy: -29.272
bonds (distance) P-C4' energy: -34.840
flat angles C4'-P-C4' energy: -36.196
flat angles P-C4'-P energy: -19.702
tors. eta vs tors. theta energy: -43.959
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -458.332533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.332533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.107280 (E_RNA)
where:
Base-Base interactions energy: -307.741
where: short stacking energy: -119.427
Base-Backbone interact. energy: -0.512
local terms energy: -150.854268
where:
bonds (distance) C4'-P energy: -29.704
bonds (distance) P-C4' energy: -32.345
flat angles C4'-P-C4' energy: -34.067
flat angles P-C4'-P energy: -19.856
tors. eta vs tors. theta energy: -34.882
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: 7, replica: 7
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -453.059994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.059994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.232038 (E_RNA)
where:
Base-Base interactions energy: -312.193
where: short stacking energy: -121.644
Base-Backbone interact. energy: 1.204
local terms energy: -142.242583
where:
bonds (distance) C4'-P energy: -31.045
bonds (distance) P-C4' energy: -34.436
flat angles C4'-P-C4' energy: -28.094
flat angles P-C4'-P energy: -19.128
tors. eta vs tors. theta energy: -29.539
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: 8, replica: 6
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -406.074672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.074672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.046667 (E_RNA)
where:
Base-Base interactions energy: -280.425
where: short stacking energy: -103.982
Base-Backbone interact. energy: -0.257
local terms energy: -126.364370
where:
bonds (distance) C4'-P energy: -18.685
bonds (distance) P-C4' energy: -40.062
flat angles C4'-P-C4' energy: -28.365
flat angles P-C4'-P energy: -18.357
tors. eta vs tors. theta energy: -20.895
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -424.798291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.798291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.012564 (E_RNA)
where:
Base-Base interactions energy: -290.567
where: short stacking energy: -107.432
Base-Backbone interact. energy: 1.888
local terms energy: -136.334030
where:
bonds (distance) C4'-P energy: -25.395
bonds (distance) P-C4' energy: -26.214
flat angles C4'-P-C4' energy: -32.339
flat angles P-C4'-P energy: -21.042
tors. eta vs tors. theta energy: -31.344
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: 10, replica: 4
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -384.486946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.486946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.515969 (E_RNA)
where:
Base-Base interactions energy: -258.504
where: short stacking energy: -97.230
Base-Backbone interact. energy: -0.375
local terms energy: -129.637025
where:
bonds (distance) C4'-P energy: -29.998
bonds (distance) P-C4' energy: -28.670
flat angles C4'-P-C4' energy: -29.162
flat angles P-C4'-P energy: -19.530
tors. eta vs tors. theta energy: -22.277
Dist. restrs. and SS energy: 4.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -568.245458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.245458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.508573 (E_RNA)
where:
Base-Base interactions energy: -396.375
where: short stacking energy: -161.430
Base-Backbone interact. energy: -1.033
local terms energy: -171.101263
where:
bonds (distance) C4'-P energy: -31.613
bonds (distance) P-C4' energy: -34.084
flat angles C4'-P-C4' energy: -39.201
flat angles P-C4'-P energy: -21.669
tors. eta vs tors. theta energy: -44.534
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: 119
Temperature: 0.950000
Total energy: -532.915686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.915686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.629380 (E_RNA)
where:
Base-Base interactions energy: -363.838
where: short stacking energy: -149.902
Base-Backbone interact. energy: -1.210
local terms energy: -168.581345
where:
bonds (distance) C4'-P energy: -32.189
bonds (distance) P-C4' energy: -33.717
flat angles C4'-P-C4' energy: -34.125
flat angles P-C4'-P energy: -21.077
tors. eta vs tors. theta energy: -47.474
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: 3, replica: 3
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -521.425082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.425082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.667775 (E_RNA)
where:
Base-Base interactions energy: -369.639
where: short stacking energy: -144.939
Base-Backbone interact. energy: -1.757
local terms energy: -150.271503
where:
bonds (distance) C4'-P energy: -28.314
bonds (distance) P-C4' energy: -31.242
flat angles C4'-P-C4' energy: -30.334
flat angles P-C4'-P energy: -19.728
tors. eta vs tors. theta energy: -40.654
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: 10
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -488.742817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.742817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.009135 (E_RNA)
where:
Base-Base interactions energy: -329.578
where: short stacking energy: -136.376
Base-Backbone interact. energy: -0.240
local terms energy: -159.190737
where:
bonds (distance) C4'-P energy: -24.618
bonds (distance) P-C4' energy: -34.402
flat angles C4'-P-C4' energy: -34.424
flat angles P-C4'-P energy: -20.707
tors. eta vs tors. theta energy: -45.041
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: 5, replica: 5
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -475.353056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.353056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.512483 (E_RNA)
where:
Base-Base interactions energy: -321.556
where: short stacking energy: -128.451
Base-Backbone interact. energy: -0.753
local terms energy: -154.203442
where:
bonds (distance) C4'-P energy: -30.373
bonds (distance) P-C4' energy: -30.498
flat angles C4'-P-C4' energy: -31.898
flat angles P-C4'-P energy: -22.729
tors. eta vs tors. theta energy: -38.706
Dist. restrs. and SS energy: 1.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -472.610623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.610623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.950638 (E_RNA)
where:
Base-Base interactions energy: -327.742
where: short stacking energy: -128.040
Base-Backbone interact. energy: 0.487
local terms energy: -145.695515
where:
bonds (distance) C4'-P energy: -28.268
bonds (distance) P-C4' energy: -29.284
flat angles C4'-P-C4' energy: -29.811
flat angles P-C4'-P energy: -20.846
tors. eta vs tors. theta energy: -37.487
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -442.959713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.959713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.616003 (E_RNA)
where:
Base-Base interactions energy: -308.996
where: short stacking energy: -117.148
Base-Backbone interact. energy: -2.202
local terms energy: -132.418224
where:
bonds (distance) C4'-P energy: -29.987
bonds (distance) P-C4' energy: -20.858
flat angles C4'-P-C4' energy: -33.988
flat angles P-C4'-P energy: -18.714
tors. eta vs tors. theta energy: -28.871
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -432.062750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.062750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.363341 (E_RNA)
where:
Base-Base interactions energy: -294.379
where: short stacking energy: -112.635
Base-Backbone interact. energy: -0.462
local terms energy: -137.521989
where:
bonds (distance) C4'-P energy: -23.825
bonds (distance) P-C4' energy: -36.436
flat angles C4'-P-C4' energy: -29.741
flat angles P-C4'-P energy: -22.942
tors. eta vs tors. theta energy: -24.578
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: 6
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -386.206917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.206917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.916417 (E_RNA)
where:
Base-Base interactions energy: -275.210
where: short stacking energy: -107.359
Base-Backbone interact. energy: -1.632
local terms energy: -110.073687
where:
bonds (distance) C4'-P energy: -22.262
bonds (distance) P-C4' energy: -30.659
flat angles C4'-P-C4' energy: -26.245
flat angles P-C4'-P energy: -5.531
tors. eta vs tors. theta energy: -25.376
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -369.146503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.146503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.963882 (E_RNA)
where:
Base-Base interactions energy: -258.382
where: short stacking energy: -95.259
Base-Backbone interact. energy: -0.357
local terms energy: -112.224347
where:
bonds (distance) C4'-P energy: -27.992
bonds (distance) P-C4' energy: -33.418
flat angles C4'-P-C4' energy: -21.704
flat angles P-C4'-P energy: -14.814
tors. eta vs tors. theta energy: -14.297
Dist. restrs. and SS energy: 1.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -550.528461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.528461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.742135 (E_RNA)
where:
Base-Base interactions energy: -374.432
where: short stacking energy: -153.694
Base-Backbone interact. energy: -0.911
local terms energy: -175.399561
where:
bonds (distance) C4'-P energy: -35.155
bonds (distance) P-C4' energy: -38.174
flat angles C4'-P-C4' energy: -35.961
flat angles P-C4'-P energy: -23.383
tors. eta vs tors. theta energy: -42.726
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -552.256626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.256626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.904245 (E_RNA)
where:
Base-Base interactions energy: -396.267
where: short stacking energy: -160.879
Base-Backbone interact. energy: -0.251
local terms energy: -156.385730
where:
bonds (distance) C4'-P energy: -28.044
bonds (distance) P-C4' energy: -33.443
flat angles C4'-P-C4' energy: -35.556
flat angles P-C4'-P energy: -14.360
tors. eta vs tors. theta energy: -44.983
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -524.389427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.389427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.978243 (E_RNA)
where:
Base-Base interactions energy: -363.616
where: short stacking energy: -148.878
Base-Backbone interact. energy: -1.471
local terms energy: -159.890776
where:
bonds (distance) C4'-P energy: -27.009
bonds (distance) P-C4' energy: -31.587
flat angles C4'-P-C4' energy: -36.791
flat angles P-C4'-P energy: -20.142
tors. eta vs tors. theta energy: -44.361
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -480.975655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.975655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.061403 (E_RNA)
where:
Base-Base interactions energy: -326.462
where: short stacking energy: -132.666
Base-Backbone interact. energy: -1.087
local terms energy: -153.512848
where:
bonds (distance) C4'-P energy: -22.665
bonds (distance) P-C4' energy: -35.592
flat angles C4'-P-C4' energy: -35.557
flat angles P-C4'-P energy: -18.787
tors. eta vs tors. theta energy: -40.912
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: 5, replica: 5
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -471.598105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.598105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.761625 (E_RNA)
where:
Base-Base interactions energy: -328.362
where: short stacking energy: -126.228
Base-Backbone interact. energy: -2.114
local terms energy: -141.285497
where:
bonds (distance) C4'-P energy: -24.403
bonds (distance) P-C4' energy: -30.686
flat angles C4'-P-C4' energy: -32.117
flat angles P-C4'-P energy: -18.668
tors. eta vs tors. theta energy: -35.411
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -454.960299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.960299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.687726 (E_RNA)
where:
Base-Base interactions energy: -309.359
where: short stacking energy: -112.949
Base-Backbone interact. energy: -2.538
local terms energy: -143.790063
where:
bonds (distance) C4'-P energy: -23.730
bonds (distance) P-C4' energy: -32.246
flat angles C4'-P-C4' energy: -31.408
flat angles P-C4'-P energy: -19.529
tors. eta vs tors. theta energy: -36.877
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: 1
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -444.923048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.923048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.181789 (E_RNA)
where:
Base-Base interactions energy: -310.916
where: short stacking energy: -121.890
Base-Backbone interact. energy: -0.062
local terms energy: -134.203965
where:
bonds (distance) C4'-P energy: -33.714
bonds (distance) P-C4' energy: -20.549
flat angles C4'-P-C4' energy: -32.763
flat angles P-C4'-P energy: -14.384
tors. eta vs tors. theta energy: -32.792
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: 7
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -432.126187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.126187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.373381 (E_RNA)
where:
Base-Base interactions energy: -296.930
where: short stacking energy: -119.818
Base-Backbone interact. energy: -0.336
local terms energy: -135.108102
where:
bonds (distance) C4'-P energy: -23.020
bonds (distance) P-C4' energy: -30.485
flat angles C4'-P-C4' energy: -31.706
flat angles P-C4'-P energy: -12.557
tors. eta vs tors. theta energy: -37.340
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -408.056170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.056170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.315891 (E_RNA)
where:
Base-Base interactions energy: -276.577
where: short stacking energy: -106.111
Base-Backbone interact. energy: 0.649
local terms energy: -132.388433
where:
bonds (distance) C4'-P energy: -28.343
bonds (distance) P-C4' energy: -32.126
flat angles C4'-P-C4' energy: -33.528
flat angles P-C4'-P energy: -15.280
tors. eta vs tors. theta energy: -23.112
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: 10, replica: 6
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -401.549430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.549430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.879527 (E_RNA)
where:
Base-Base interactions energy: -260.155
where: short stacking energy: -99.396
Base-Backbone interact. energy: -0.290
local terms energy: -141.434441
where:
bonds (distance) C4'-P energy: -34.597
bonds (distance) P-C4' energy: -27.218
flat angles C4'-P-C4' energy: -32.028
flat angles P-C4'-P energy: -25.506
tors. eta vs tors. theta energy: -22.085
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -534.875163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.875163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.549456 (E_RNA)
where:
Base-Base interactions energy: -367.080
where: short stacking energy: -156.215
Base-Backbone interact. energy: -0.364
local terms energy: -168.105877
where:
bonds (distance) C4'-P energy: -31.337
bonds (distance) P-C4' energy: -34.694
flat angles C4'-P-C4' energy: -37.200
flat angles P-C4'-P energy: -19.402
tors. eta vs tors. theta energy: -45.474
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: 3
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -533.639363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.639363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.184615 (E_RNA)
where:
Base-Base interactions energy: -365.162
where: short stacking energy: -159.581
Base-Backbone interact. energy: -0.047
local terms energy: -168.975849
where:
bonds (distance) C4'-P energy: -30.591
bonds (distance) P-C4' energy: -30.093
flat angles C4'-P-C4' energy: -40.684
flat angles P-C4'-P energy: -23.094
tors. eta vs tors. theta energy: -44.513
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -512.845205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.845205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.090766 (E_RNA)
where:
Base-Base interactions energy: -360.904
where: short stacking energy: -141.440
Base-Backbone interact. energy: -0.877
local terms energy: -152.309971
where:
bonds (distance) C4'-P energy: -34.463
bonds (distance) P-C4' energy: -28.508
flat angles C4'-P-C4' energy: -38.122
flat angles P-C4'-P energy: -17.204
tors. eta vs tors. theta energy: -34.013
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: 4, replica: 5
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -493.074049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.074049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.349688 (E_RNA)
where:
Base-Base interactions energy: -329.939
where: short stacking energy: -129.203
Base-Backbone interact. energy: -2.191
local terms energy: -162.219599
where:
bonds (distance) C4'-P energy: -29.989
bonds (distance) P-C4' energy: -34.050
flat angles C4'-P-C4' energy: -39.116
flat angles P-C4'-P energy: -21.712
tors. eta vs tors. theta energy: -37.354
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: 5, replica: 10
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -470.784081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.784081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.304416 (E_RNA)
where:
Base-Base interactions energy: -319.568
where: short stacking energy: -127.437
Base-Backbone interact. energy: -0.722
local terms energy: -151.014252
where:
bonds (distance) C4'-P energy: -30.120
bonds (distance) P-C4' energy: -29.462
flat angles C4'-P-C4' energy: -27.012
flat angles P-C4'-P energy: -23.614
tors. eta vs tors. theta energy: -40.806
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -461.135321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.135321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.509599 (E_RNA)
where:
Base-Base interactions energy: -321.062
where: short stacking energy: -123.860
Base-Backbone interact. energy: 0.211
local terms energy: -140.658142
where:
bonds (distance) C4'-P energy: -30.991
bonds (distance) P-C4' energy: -28.679
flat angles C4'-P-C4' energy: -32.921
flat angles P-C4'-P energy: -14.417
tors. eta vs tors. theta energy: -33.651
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: 7, replica: 1
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -452.758334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.758334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.043563 (E_RNA)
where:
Base-Base interactions energy: -306.251
where: short stacking energy: -124.815
Base-Backbone interact. energy: -1.694
local terms energy: -145.098806
where:
bonds (distance) C4'-P energy: -26.265
bonds (distance) P-C4' energy: -28.972
flat angles C4'-P-C4' energy: -35.524
flat angles P-C4'-P energy: -16.083
tors. eta vs tors. theta energy: -38.255
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: 8, replica: 4
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -449.741936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.741936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.220465 (E_RNA)
where:
Base-Base interactions energy: -309.278
where: short stacking energy: -124.137
Base-Backbone interact. energy: -1.334
local terms energy: -139.608250
where:
bonds (distance) C4'-P energy: -25.046
bonds (distance) P-C4' energy: -34.292
flat angles C4'-P-C4' energy: -27.234
flat angles P-C4'-P energy: -18.093
tors. eta vs tors. theta energy: -34.943
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: 9, replica: 7
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -424.101616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.101616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.760502 (E_RNA)
where:
Base-Base interactions energy: -300.783
where: short stacking energy: -115.236
Base-Backbone interact. energy: -0.700
local terms energy: -123.277664
where:
bonds (distance) C4'-P energy: -29.407
bonds (distance) P-C4' energy: -28.163
flat angles C4'-P-C4' energy: -18.043
flat angles P-C4'-P energy: -14.601
tors. eta vs tors. theta energy: -33.063
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -400.301068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.301068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.134244 (E_RNA)
where:
Base-Base interactions energy: -273.800
where: short stacking energy: -108.827
Base-Backbone interact. energy: -0.749
local terms energy: -126.584916
where:
bonds (distance) C4'-P energy: -24.880
bonds (distance) P-C4' energy: -27.887
flat angles C4'-P-C4' energy: -22.661
flat angles P-C4'-P energy: -21.977
tors. eta vs tors. theta energy: -29.180
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: 3
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -537.409303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.409303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.305645 (E_RNA)
where:
Base-Base interactions energy: -372.061
where: short stacking energy: -148.984
Base-Backbone interact. energy: -1.046
local terms energy: -165.198242
where:
bonds (distance) C4'-P energy: -30.394
bonds (distance) P-C4' energy: -35.009
flat angles C4'-P-C4' energy: -35.850
flat angles P-C4'-P energy: -22.272
tors. eta vs tors. theta energy: -41.675
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -531.502382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.502382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.139676 (E_RNA)
where:
Base-Base interactions energy: -378.223
where: short stacking energy: -150.489
Base-Backbone interact. energy: 0.338
local terms energy: -154.255232
where:
bonds (distance) C4'-P energy: -28.898
bonds (distance) P-C4' energy: -31.013
flat angles C4'-P-C4' energy: -35.111
flat angles P-C4'-P energy: -20.955
tors. eta vs tors. theta energy: -38.277
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: 5
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -494.029190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.029190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.560096 (E_RNA)
where:
Base-Base interactions energy: -345.591
where: short stacking energy: -128.245
Base-Backbone interact. energy: -0.744
local terms energy: -148.225436
where:
bonds (distance) C4'-P energy: -33.171
bonds (distance) P-C4' energy: -29.585
flat angles C4'-P-C4' energy: -32.962
flat angles P-C4'-P energy: -20.271
tors. eta vs tors. theta energy: -32.236
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -499.961618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.961618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.106936 (E_RNA)
where:
Base-Base interactions energy: -359.386
where: short stacking energy: -135.894
Base-Backbone interact. energy: -1.453
local terms energy: -139.267781
where:
bonds (distance) C4'-P energy: -25.332
bonds (distance) P-C4' energy: -24.149
flat angles C4'-P-C4' energy: -32.469
flat angles P-C4'-P energy: -21.447
tors. eta vs tors. theta energy: -35.870
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: 5, replica: 10
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -468.585396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.585396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.871614 (E_RNA)
where:
Base-Base interactions energy: -314.432
where: short stacking energy: -110.453
Base-Backbone interact. energy: -0.740
local terms energy: -153.699297
where:
bonds (distance) C4'-P energy: -31.750
bonds (distance) P-C4' energy: -28.130
flat angles C4'-P-C4' energy: -38.006
flat angles P-C4'-P energy: -26.184
tors. eta vs tors. theta energy: -29.629
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -488.785024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.785024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.599053 (E_RNA)
where:
Base-Base interactions energy: -342.187
where: short stacking energy: -138.048
Base-Backbone interact. energy: -0.317
local terms energy: -147.094772
where:
bonds (distance) C4'-P energy: -29.417
bonds (distance) P-C4' energy: -25.427
flat angles C4'-P-C4' energy: -32.852
flat angles P-C4'-P energy: -20.990
tors. eta vs tors. theta energy: -38.409
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: 7, replica: 1
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -424.442848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.442848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.708465 (E_RNA)
where:
Base-Base interactions energy: -294.515
where: short stacking energy: -119.356
Base-Backbone interact. energy: 0.825
local terms energy: -131.018382
where:
bonds (distance) C4'-P energy: -26.981
bonds (distance) P-C4' energy: -29.111
flat angles C4'-P-C4' energy: -26.506
flat angles P-C4'-P energy: -22.996
tors. eta vs tors. theta energy: -25.424
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: 8, replica: 4
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -426.559922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.559922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.992360 (E_RNA)
where:
Base-Base interactions energy: -283.643
where: short stacking energy: -111.689
Base-Backbone interact. energy: -0.558
local terms energy: -142.792176
where:
bonds (distance) C4'-P energy: -30.410
bonds (distance) P-C4' energy: -31.221
flat angles C4'-P-C4' energy: -32.617
flat angles P-C4'-P energy: -21.685
tors. eta vs tors. theta energy: -26.859
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -431.831025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.831025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.124403 (E_RNA)
where:
Base-Base interactions energy: -296.619
where: short stacking energy: -116.743
Base-Backbone interact. energy: 0.207
local terms energy: -135.712075
where:
bonds (distance) C4'-P energy: -27.539
bonds (distance) P-C4' energy: -33.002
flat angles C4'-P-C4' energy: -29.626
flat angles P-C4'-P energy: -8.723
tors. eta vs tors. theta energy: -36.823
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: 6
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -406.590104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.590104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.809276 (E_RNA)
where:
Base-Base interactions energy: -276.068
where: short stacking energy: -104.478
Base-Backbone interact. energy: 0.046
local terms energy: -130.787668
where:
bonds (distance) C4'-P energy: -30.517
bonds (distance) P-C4' energy: -21.229
flat angles C4'-P-C4' energy: -27.350
flat angles P-C4'-P energy: -19.386
tors. eta vs tors. theta energy: -32.306
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: 1, replica: 3
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -547.450640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.450640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.944015 (E_RNA)
where:
Base-Base interactions energy: -378.959
where: short stacking energy: -150.038
Base-Backbone interact. energy: 1.434
local terms energy: -170.419036
where:
bonds (distance) C4'-P energy: -35.859
bonds (distance) P-C4' energy: -38.925
flat angles C4'-P-C4' energy: -33.097
flat angles P-C4'-P energy: -17.819
tors. eta vs tors. theta energy: -44.720
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -530.374761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.374761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.790260 (E_RNA)
where:
Base-Base interactions energy: -367.802
where: short stacking energy: -144.027
Base-Backbone interact. energy: -1.014
local terms energy: -161.974990
where:
bonds (distance) C4'-P energy: -34.235
bonds (distance) P-C4' energy: -27.573
flat angles C4'-P-C4' energy: -34.701
flat angles P-C4'-P energy: -22.271
tors. eta vs tors. theta energy: -43.195
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: 5
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -500.193458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.193458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.947362 (E_RNA)
where:
Base-Base interactions energy: -354.721
where: short stacking energy: -145.519
Base-Backbone interact. energy: -1.061
local terms energy: -146.165618
where:
bonds (distance) C4'-P energy: -30.144
bonds (distance) P-C4' energy: -28.667
flat angles C4'-P-C4' energy: -31.776
flat angles P-C4'-P energy: -21.967
tors. eta vs tors. theta energy: -33.611
Dist. restrs. and SS energy: 1.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -502.525576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.525576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.311192 (E_RNA)
where:
Base-Base interactions energy: -361.251
where: short stacking energy: -137.903
Base-Backbone interact. energy: -0.117
local terms energy: -141.942443
where:
bonds (distance) C4'-P energy: -20.852
bonds (distance) P-C4' energy: -35.068
flat angles C4'-P-C4' energy: -27.014
flat angles P-C4'-P energy: -18.697
tors. eta vs tors. theta energy: -40.310
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: 5, replica: 10
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -476.025693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.025693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.228650 (E_RNA)
where:
Base-Base interactions energy: -328.765
where: short stacking energy: -137.040
Base-Backbone interact. energy: -0.518
local terms energy: -146.945454
where:
bonds (distance) C4'-P energy: -27.683
bonds (distance) P-C4' energy: -31.285
flat angles C4'-P-C4' energy: -32.415
flat angles P-C4'-P energy: -18.426
tors. eta vs tors. theta energy: -37.136
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: 2
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -457.295869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.295869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.254734 (E_RNA)
where:
Base-Base interactions energy: -320.290
where: short stacking energy: -124.533
Base-Backbone interact. energy: -0.658
local terms energy: -137.306654
where:
bonds (distance) C4'-P energy: -28.165
bonds (distance) P-C4' energy: -34.454
flat angles C4'-P-C4' energy: -26.416
flat angles P-C4'-P energy: -19.624
tors. eta vs tors. theta energy: -28.649
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: 7, replica: 1
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -456.729042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.729042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.039577 (E_RNA)
where:
Base-Base interactions energy: -318.894
where: short stacking energy: -122.413
Base-Backbone interact. energy: -0.144
local terms energy: -138.001705
where:
bonds (distance) C4'-P energy: -22.877
bonds (distance) P-C4' energy: -32.797
flat angles C4'-P-C4' energy: -29.343
flat angles P-C4'-P energy: -20.976
tors. eta vs tors. theta energy: -32.008
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: 7
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -449.522812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.522812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.447467 (E_RNA)
where:
Base-Base interactions energy: -303.046
where: short stacking energy: -122.708
Base-Backbone interact. energy: -0.256
local terms energy: -147.144932
where:
bonds (distance) C4'-P energy: -29.111
bonds (distance) P-C4' energy: -29.816
flat angles C4'-P-C4' energy: -34.319
flat angles P-C4'-P energy: -21.711
tors. eta vs tors. theta energy: -32.189
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: 4
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -412.896617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.896617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.521469 (E_RNA)
where:
Base-Base interactions energy: -280.231
where: short stacking energy: -119.646
Base-Backbone interact. energy: 0.539
local terms energy: -133.828902
where:
bonds (distance) C4'-P energy: -26.506
bonds (distance) P-C4' energy: -26.987
flat angles C4'-P-C4' energy: -24.812
flat angles P-C4'-P energy: -25.309
tors. eta vs tors. theta energy: -30.215
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -379.243024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.243024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.738494 (E_RNA)
where:
Base-Base interactions energy: -258.567
where: short stacking energy: -102.059
Base-Backbone interact. energy: 0.475
local terms energy: -121.645952
where:
bonds (distance) C4'-P energy: -20.957
bonds (distance) P-C4' energy: -28.994
flat angles C4'-P-C4' energy: -29.190
flat angles P-C4'-P energy: -17.862
tors. eta vs tors. theta energy: -24.643
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: 1, replica: 3
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -545.812666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.812666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.873754 (E_RNA)
where:
Base-Base interactions energy: -391.133
where: short stacking energy: -145.375
Base-Backbone interact. energy: -0.438
local terms energy: -155.302861
where:
bonds (distance) C4'-P energy: -34.187
bonds (distance) P-C4' energy: -32.005
flat angles C4'-P-C4' energy: -34.170
flat angles P-C4'-P energy: -20.225
tors. eta vs tors. theta energy: -34.716
Dist. restrs. and SS energy: 1.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -544.850833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.850833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.262518 (E_RNA)
where:
Base-Base interactions energy: -364.793
where: short stacking energy: -136.926
Base-Backbone interact. energy: -0.677
local terms energy: -179.792219
where:
bonds (distance) C4'-P energy: -36.020
bonds (distance) P-C4' energy: -38.101
flat angles C4'-P-C4' energy: -39.361
flat angles P-C4'-P energy: -22.901
tors. eta vs tors. theta energy: -43.408
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: 9
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -526.937185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.937185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.188083 (E_RNA)
where:
Base-Base interactions energy: -365.503
where: short stacking energy: -159.450
Base-Backbone interact. energy: -0.649
local terms energy: -161.036204
where:
bonds (distance) C4'-P energy: -33.883
bonds (distance) P-C4' energy: -25.306
flat angles C4'-P-C4' energy: -36.445
flat angles P-C4'-P energy: -26.736
tors. eta vs tors. theta energy: -38.666
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: 5
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -502.624827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.624827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.255726 (E_RNA)
where:
Base-Base interactions energy: -341.697
where: short stacking energy: -137.037
Base-Backbone interact. energy: -0.575
local terms energy: -160.983803
where:
bonds (distance) C4'-P energy: -25.193
bonds (distance) P-C4' energy: -34.137
flat angles C4'-P-C4' energy: -34.951
flat angles P-C4'-P energy: -23.641
tors. eta vs tors. theta energy: -43.062
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -497.751289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.751289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.849176 (E_RNA)
where:
Base-Base interactions energy: -341.296
where: short stacking energy: -144.444
Base-Backbone interact. energy: -1.252
local terms energy: -155.300684
where:
bonds (distance) C4'-P energy: -33.966
bonds (distance) P-C4' energy: -29.244
flat angles C4'-P-C4' energy: -30.373
flat angles P-C4'-P energy: -20.051
tors. eta vs tors. theta energy: -41.666
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: 6, replica: 2
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -458.518005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.518005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.784574 (E_RNA)
where:
Base-Base interactions energy: -317.587
where: short stacking energy: -127.845
Base-Backbone interact. energy: 1.083
local terms energy: -142.280122
where:
bonds (distance) C4'-P energy: -28.546
bonds (distance) P-C4' energy: -28.378
flat angles C4'-P-C4' energy: -26.380
flat angles P-C4'-P energy: -21.194
tors. eta vs tors. theta energy: -37.782
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: 7
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -485.265666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.265666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.902632 (E_RNA)
where:
Base-Base interactions energy: -345.716
where: short stacking energy: -145.031
Base-Backbone interact. energy: -0.426
local terms energy: -139.760849
where:
bonds (distance) C4'-P energy: -24.094
bonds (distance) P-C4' energy: -25.058
flat angles C4'-P-C4' energy: -36.830
flat angles P-C4'-P energy: -16.238
tors. eta vs tors. theta energy: -37.541
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -429.939912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.939912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.689854 (E_RNA)
where:
Base-Base interactions energy: -281.385
where: short stacking energy: -113.809
Base-Backbone interact. energy: 0.564
local terms energy: -149.868707
where:
bonds (distance) C4'-P energy: -24.613
bonds (distance) P-C4' energy: -28.902
flat angles C4'-P-C4' energy: -31.898
flat angles P-C4'-P energy: -26.536
tors. eta vs tors. theta energy: -37.919
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -391.155835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.155835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.033465 (E_RNA)
where:
Base-Base interactions energy: -265.317
where: short stacking energy: -101.648
Base-Backbone interact. energy: -1.816
local terms energy: -124.900675
where:
bonds (distance) C4'-P energy: -31.530
bonds (distance) P-C4' energy: -29.428
flat angles C4'-P-C4' energy: -24.461
flat angles P-C4'-P energy: -15.314
tors. eta vs tors. theta energy: -24.168
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: 10, replica: 6
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -388.076828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.076828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.585372 (E_RNA)
where:
Base-Base interactions energy: -261.607
where: short stacking energy: -104.757
Base-Backbone interact. energy: 0.471
local terms energy: -132.449655
where:
bonds (distance) C4'-P energy: -30.198
bonds (distance) P-C4' energy: -32.731
flat angles C4'-P-C4' energy: -24.906
flat angles P-C4'-P energy: -12.859
tors. eta vs tors. theta energy: -31.756
Dist. restrs. and SS energy: 5.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -556.250126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.250126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.581246 (E_RNA)
where:
Base-Base interactions energy: -395.656
where: short stacking energy: -154.161
Base-Backbone interact. energy: -0.751
local terms energy: -160.174167
where:
bonds (distance) C4'-P energy: -33.761
bonds (distance) P-C4' energy: -33.350
flat angles C4'-P-C4' energy: -36.237
flat angles P-C4'-P energy: -18.775
tors. eta vs tors. theta energy: -38.051
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: 125
Temperature: 0.950000
Total energy: -529.917892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.917892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.793145 (E_RNA)
where:
Base-Base interactions energy: -376.136
where: short stacking energy: -145.890
Base-Backbone interact. energy: -0.711
local terms energy: -153.946222
where:
bonds (distance) C4'-P energy: -30.211
bonds (distance) P-C4' energy: -33.448
flat angles C4'-P-C4' energy: -32.170
flat angles P-C4'-P energy: -21.465
tors. eta vs tors. theta energy: -36.653
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -533.999807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.999807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.451037 (E_RNA)
where:
Base-Base interactions energy: -375.850
where: short stacking energy: -151.228
Base-Backbone interact. energy: 0.919
local terms energy: -159.519473
where:
bonds (distance) C4'-P energy: -31.475
bonds (distance) P-C4' energy: -33.340
flat angles C4'-P-C4' energy: -31.513
flat angles P-C4'-P energy: -21.128
tors. eta vs tors. theta energy: -42.063
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: 10
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -498.785805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.785805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.189315 (E_RNA)
where:
Base-Base interactions energy: -331.585
where: short stacking energy: -135.833
Base-Backbone interact. energy: -1.387
local terms energy: -166.217865
where:
bonds (distance) C4'-P energy: -31.938
bonds (distance) P-C4' energy: -35.107
flat angles C4'-P-C4' energy: -40.229
flat angles P-C4'-P energy: -21.874
tors. eta vs tors. theta energy: -37.070
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -473.782074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.782074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.599265 (E_RNA)
where:
Base-Base interactions energy: -324.375
where: short stacking energy: -129.074
Base-Backbone interact. energy: -0.803
local terms energy: -149.421218
where:
bonds (distance) C4'-P energy: -28.993
bonds (distance) P-C4' energy: -31.038
flat angles C4'-P-C4' energy: -32.839
flat angles P-C4'-P energy: -18.890
tors. eta vs tors. theta energy: -37.661
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -447.249063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.249063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.418558 (E_RNA)
where:
Base-Base interactions energy: -292.657
where: short stacking energy: -128.099
Base-Backbone interact. energy: -1.074
local terms energy: -153.687936
where:
bonds (distance) C4'-P energy: -28.552
bonds (distance) P-C4' energy: -39.868
flat angles C4'-P-C4' energy: -34.540
flat angles P-C4'-P energy: -18.446
tors. eta vs tors. theta energy: -32.282
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -445.714995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.714995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.071449 (E_RNA)
where:
Base-Base interactions energy: -304.689
where: short stacking energy: -119.517
Base-Backbone interact. energy: -0.755
local terms energy: -140.627223
where:
bonds (distance) C4'-P energy: -28.844
bonds (distance) P-C4' energy: -30.731
flat angles C4'-P-C4' energy: -29.350
flat angles P-C4'-P energy: -20.662
tors. eta vs tors. theta energy: -31.040
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -416.913175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.913175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.377777 (E_RNA)
where:
Base-Base interactions energy: -288.196
where: short stacking energy: -108.765
Base-Backbone interact. energy: -0.225
local terms energy: -129.956773
where:
bonds (distance) C4'-P energy: -24.366
bonds (distance) P-C4' energy: -27.373
flat angles C4'-P-C4' energy: -30.697
flat angles P-C4'-P energy: -21.695
tors. eta vs tors. theta energy: -25.826
Dist. restrs. and SS energy: 1.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -436.619990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.619990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.776184 (E_RNA)
where:
Base-Base interactions energy: -304.050
where: short stacking energy: -122.570
Base-Backbone interact. energy: -1.711
local terms energy: -131.014854
where:
bonds (distance) C4'-P energy: -21.969
bonds (distance) P-C4' energy: -24.739
flat angles C4'-P-C4' energy: -27.258
flat angles P-C4'-P energy: -21.050
tors. eta vs tors. theta energy: -35.999
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: 10, replica: 6
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -368.265839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.265839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.132112 (E_RNA)
where:
Base-Base interactions energy: -269.563
where: short stacking energy: -104.307
Base-Backbone interact. energy: -0.265
local terms energy: -102.303731
where:
bonds (distance) C4'-P energy: -22.134
bonds (distance) P-C4' energy: -22.341
flat angles C4'-P-C4' energy: -20.951
flat angles P-C4'-P energy: -12.791
tors. eta vs tors. theta energy: -24.086
Dist. restrs. and SS energy: 3.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -552.258990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.258990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.625259 (E_RNA)
where:
Base-Base interactions energy: -396.803
where: short stacking energy: -148.729
Base-Backbone interact. energy: -0.188
local terms energy: -155.634586
where:
bonds (distance) C4'-P energy: -30.277
bonds (distance) P-C4' energy: -34.210
flat angles C4'-P-C4' energy: -36.024
flat angles P-C4'-P energy: -19.752
tors. eta vs tors. theta energy: -35.372
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -538.361009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.361009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.536193 (E_RNA)
where:
Base-Base interactions energy: -378.996
where: short stacking energy: -149.497
Base-Backbone interact. energy: -1.472
local terms energy: -158.068626
where:
bonds (distance) C4'-P energy: -34.371
bonds (distance) P-C4' energy: -31.320
flat angles C4'-P-C4' energy: -34.472
flat angles P-C4'-P energy: -19.924
tors. eta vs tors. theta energy: -37.981
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -526.957797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.957797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.377471 (E_RNA)
where:
Base-Base interactions energy: -360.411
where: short stacking energy: -136.255
Base-Backbone interact. energy: -1.194
local terms energy: -165.772147
where:
bonds (distance) C4'-P energy: -32.999
bonds (distance) P-C4' energy: -32.928
flat angles C4'-P-C4' energy: -36.971
flat angles P-C4'-P energy: -19.945
tors. eta vs tors. theta energy: -42.928
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: 126
Temperature: 1.050000
Total energy: -488.540232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.540232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.667553 (E_RNA)
where:
Base-Base interactions energy: -343.802
where: short stacking energy: -136.250
Base-Backbone interact. energy: 0.258
local terms energy: -145.124081
where:
bonds (distance) C4'-P energy: -25.914
bonds (distance) P-C4' energy: -29.896
flat angles C4'-P-C4' energy: -28.745
flat angles P-C4'-P energy: -23.166
tors. eta vs tors. theta energy: -37.404
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: 5, replica: 5
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -490.848458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.848458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.025591 (E_RNA)
where:
Base-Base interactions energy: -332.554
where: short stacking energy: -129.399
Base-Backbone interact. energy: 1.322
local terms energy: -159.793420
where:
bonds (distance) C4'-P energy: -33.418
bonds (distance) P-C4' energy: -29.967
flat angles C4'-P-C4' energy: -35.511
flat angles P-C4'-P energy: -24.287
tors. eta vs tors. theta energy: -36.610
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -460.372716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.372716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.744222 (E_RNA)
where:
Base-Base interactions energy: -315.272
where: short stacking energy: -123.898
Base-Backbone interact. energy: 0.101
local terms energy: -145.572432
where:
bonds (distance) C4'-P energy: -27.524
bonds (distance) P-C4' energy: -31.389
flat angles C4'-P-C4' energy: -30.799
flat angles P-C4'-P energy: -20.111
tors. eta vs tors. theta energy: -35.750
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -420.901282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.901282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.672747 (E_RNA)
where:
Base-Base interactions energy: -285.672
where: short stacking energy: -123.735
Base-Backbone interact. energy: -0.480
local terms energy: -137.520110
where:
bonds (distance) C4'-P energy: -40.321
bonds (distance) P-C4' energy: -33.193
flat angles C4'-P-C4' energy: -22.359
flat angles P-C4'-P energy: -16.753
tors. eta vs tors. theta energy: -24.895
Dist. restrs. and SS energy: 2.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -444.579660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.579660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.148041 (E_RNA)
where:
Base-Base interactions energy: -300.412
where: short stacking energy: -121.538
Base-Backbone interact. energy: -1.207
local terms energy: -143.529030
where:
bonds (distance) C4'-P energy: -32.474
bonds (distance) P-C4' energy: -26.379
flat angles C4'-P-C4' energy: -32.462
flat angles P-C4'-P energy: -19.114
tors. eta vs tors. theta energy: -33.100
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: 9, replica: 6
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -389.713825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.713825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.444883 (E_RNA)
where:
Base-Base interactions energy: -268.686
where: short stacking energy: -95.763
Base-Backbone interact. energy: -0.256
local terms energy: -124.503273
where:
bonds (distance) C4'-P energy: -21.199
bonds (distance) P-C4' energy: -28.546
flat angles C4'-P-C4' energy: -35.776
flat angles P-C4'-P energy: -13.863
tors. eta vs tors. theta energy: -25.119
Dist. restrs. and SS energy: 3.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -413.371357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.371357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.823847 (E_RNA)
where:
Base-Base interactions energy: -288.945
where: short stacking energy: -114.658
Base-Backbone interact. energy: 1.023
local terms energy: -125.901097
where:
bonds (distance) C4'-P energy: -32.363
bonds (distance) P-C4' energy: -26.941
flat angles C4'-P-C4' energy: -25.424
flat angles P-C4'-P energy: -16.228
tors. eta vs tors. theta energy: -24.946
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: 3
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -572.717037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.717037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.596250 (E_RNA)
where:
Base-Base interactions energy: -400.593
where: short stacking energy: -150.430
Base-Backbone interact. energy: -1.534
local terms energy: -171.468797
where:
bonds (distance) C4'-P energy: -37.705
bonds (distance) P-C4' energy: -37.605
flat angles C4'-P-C4' energy: -33.115
flat angles P-C4'-P energy: -23.169
tors. eta vs tors. theta energy: -39.875
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: 2, replica: 9
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -543.421009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.421009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.797522 (E_RNA)
where:
Base-Base interactions energy: -393.619
where: short stacking energy: -160.482
Base-Backbone interact. energy: -0.462
local terms energy: -149.716518
where:
bonds (distance) C4'-P energy: -32.675
bonds (distance) P-C4' energy: -32.014
flat angles C4'-P-C4' energy: -28.515
flat angles P-C4'-P energy: -16.831
tors. eta vs tors. theta energy: -39.681
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -536.666839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.666839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.924857 (E_RNA)
where:
Base-Base interactions energy: -369.813
where: short stacking energy: -149.858
Base-Backbone interact. energy: -0.278
local terms energy: -167.833111
where:
bonds (distance) C4'-P energy: -32.347
bonds (distance) P-C4' energy: -34.509
flat angles C4'-P-C4' energy: -34.503
flat angles P-C4'-P energy: -25.826
tors. eta vs tors. theta energy: -40.648
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: 4, replica: 10
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -495.032393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.032393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.226366 (E_RNA)
where:
Base-Base interactions energy: -351.160
where: short stacking energy: -138.237
Base-Backbone interact. energy: 5.496
local terms energy: -149.562757
where:
bonds (distance) C4'-P energy: -32.350
bonds (distance) P-C4' energy: -29.483
flat angles C4'-P-C4' energy: -36.546
flat angles P-C4'-P energy: -19.893
tors. eta vs tors. theta energy: -31.290
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -482.016194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.016194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.294156 (E_RNA)
where:
Base-Base interactions energy: -325.297
where: short stacking energy: -133.674
Base-Backbone interact. energy: -0.770
local terms energy: -156.226390
where:
bonds (distance) C4'-P energy: -32.960
bonds (distance) P-C4' energy: -27.820
flat angles C4'-P-C4' energy: -37.367
flat angles P-C4'-P energy: -17.207
tors. eta vs tors. theta energy: -40.873
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -418.554255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.554255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.967513 (E_RNA)
where:
Base-Base interactions energy: -295.859
where: short stacking energy: -120.288
Base-Backbone interact. energy: -0.303
local terms energy: -122.805776
where:
bonds (distance) C4'-P energy: -25.989
bonds (distance) P-C4' energy: -19.660
flat angles C4'-P-C4' energy: -32.746
flat angles P-C4'-P energy: -18.705
tors. eta vs tors. theta energy: -25.705
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -432.445954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.445954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.311673 (E_RNA)
where:
Base-Base interactions energy: -295.537
where: short stacking energy: -119.159
Base-Backbone interact. energy: -0.980
local terms energy: -136.795390
where:
bonds (distance) C4'-P energy: -33.220
bonds (distance) P-C4' energy: -32.890
flat angles C4'-P-C4' energy: -30.161
flat angles P-C4'-P energy: -10.056
tors. eta vs tors. theta energy: -30.469
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: 8, replica: 7
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -426.390928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.390928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.754131 (E_RNA)
where:
Base-Base interactions energy: -306.833
where: short stacking energy: -127.019
Base-Backbone interact. energy: 0.414
local terms energy: -120.335116
where:
bonds (distance) C4'-P energy: -19.022
bonds (distance) P-C4' energy: -26.501
flat angles C4'-P-C4' energy: -24.006
flat angles P-C4'-P energy: -19.101
tors. eta vs tors. theta energy: -31.704
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -383.334142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.334142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.705334 (E_RNA)
where:
Base-Base interactions energy: -272.709
where: short stacking energy: -101.784
Base-Backbone interact. energy: -1.017
local terms energy: -109.978964
where:
bonds (distance) C4'-P energy: -29.032
bonds (distance) P-C4' energy: -28.622
flat angles C4'-P-C4' energy: -24.674
flat angles P-C4'-P energy: -10.048
tors. eta vs tors. theta energy: -17.602
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: 10, replica: 1
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -411.778757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.778757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.657874 (E_RNA)
where:
Base-Base interactions energy: -281.877
where: short stacking energy: -100.063
Base-Backbone interact. energy: 5.491
local terms energy: -137.271912
where:
bonds (distance) C4'-P energy: -26.980
bonds (distance) P-C4' energy: -31.323
flat angles C4'-P-C4' energy: -35.216
flat angles P-C4'-P energy: -19.740
tors. eta vs tors. theta energy: -24.013
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: 1, replica: 9
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -561.501122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.501122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.841820 (E_RNA)
where:
Base-Base interactions energy: -399.047
where: short stacking energy: -155.232
Base-Backbone interact. energy: 0.378
local terms energy: -163.172930
where:
bonds (distance) C4'-P energy: -28.821
bonds (distance) P-C4' energy: -34.507
flat angles C4'-P-C4' energy: -40.594
flat angles P-C4'-P energy: -19.843
tors. eta vs tors. theta energy: -39.408
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: 3
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -545.347535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.347535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.144655 (E_RNA)
where:
Base-Base interactions energy: -394.759
where: short stacking energy: -143.682
Base-Backbone interact. energy: 0.138
local terms energy: -151.523872
where:
bonds (distance) C4'-P energy: -21.021
bonds (distance) P-C4' energy: -33.953
flat angles C4'-P-C4' energy: -34.746
flat angles P-C4'-P energy: -23.849
tors. eta vs tors. theta energy: -37.955
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -487.985097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.985097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.424021 (E_RNA)
where:
Base-Base interactions energy: -326.922
where: short stacking energy: -138.827
Base-Backbone interact. energy: -0.694
local terms energy: -160.807892
where:
bonds (distance) C4'-P energy: -31.792
bonds (distance) P-C4' energy: -34.968
flat angles C4'-P-C4' energy: -29.532
flat angles P-C4'-P energy: -27.431
tors. eta vs tors. theta energy: -37.084
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -509.817693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.817693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.490439 (E_RNA)
where:
Base-Base interactions energy: -360.613
where: short stacking energy: -136.212
Base-Backbone interact. energy: -0.438
local terms energy: -149.439543
where:
bonds (distance) C4'-P energy: -32.666
bonds (distance) P-C4' energy: -30.522
flat angles C4'-P-C4' energy: -32.476
flat angles P-C4'-P energy: -19.045
tors. eta vs tors. theta energy: -34.731
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -450.238213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.238213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.430471 (E_RNA)
where:
Base-Base interactions energy: -317.086
where: short stacking energy: -124.433
Base-Backbone interact. energy: 0.805
local terms energy: -134.149814
where:
bonds (distance) C4'-P energy: -27.834
bonds (distance) P-C4' energy: -24.412
flat angles C4'-P-C4' energy: -30.759
flat angles P-C4'-P energy: -23.368
tors. eta vs tors. theta energy: -27.776
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -458.995955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.995955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.393436 (E_RNA)
where:
Base-Base interactions energy: -316.447
where: short stacking energy: -127.633
Base-Backbone interact. energy: -0.579
local terms energy: -142.366709
where:
bonds (distance) C4'-P energy: -27.061
bonds (distance) P-C4' energy: -37.384
flat angles C4'-P-C4' energy: -26.459
flat angles P-C4'-P energy: -17.621
tors. eta vs tors. theta energy: -33.841
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: 2
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -428.615727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.615727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.938698 (E_RNA)
where:
Base-Base interactions energy: -301.168
where: short stacking energy: -109.963
Base-Backbone interact. energy: -0.500
local terms energy: -127.270782
where:
bonds (distance) C4'-P energy: -25.699
bonds (distance) P-C4' energy: -37.336
flat angles C4'-P-C4' energy: -27.776
flat angles P-C4'-P energy: -11.309
tors. eta vs tors. theta energy: -25.151
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -431.704079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.704079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.145231 (E_RNA)
where:
Base-Base interactions energy: -304.119
where: short stacking energy: -115.430
Base-Backbone interact. energy: -1.955
local terms energy: -126.071064
where:
bonds (distance) C4'-P energy: -19.428
bonds (distance) P-C4' energy: -24.774
flat angles C4'-P-C4' energy: -30.110
flat angles P-C4'-P energy: -22.239
tors. eta vs tors. theta energy: -29.519
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -411.638023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.638023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.965974 (E_RNA)
where:
Base-Base interactions energy: -277.262
where: short stacking energy: -112.566
Base-Backbone interact. energy: 0.168
local terms energy: -134.872355
where:
bonds (distance) C4'-P energy: -31.928
bonds (distance) P-C4' energy: -24.391
flat angles C4'-P-C4' energy: -27.709
flat angles P-C4'-P energy: -25.328
tors. eta vs tors. theta energy: -25.516
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: 1
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -422.339377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.339377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.731289 (E_RNA)
where:
Base-Base interactions energy: -297.985
where: short stacking energy: -109.421
Base-Backbone interact. energy: -0.654
local terms energy: -124.092185
where:
bonds (distance) C4'-P energy: -24.412
bonds (distance) P-C4' energy: -25.283
flat angles C4'-P-C4' energy: -30.835
flat angles P-C4'-P energy: -13.165
tors. eta vs tors. theta energy: -30.397
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: 1, replica: 9
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -549.771883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.771883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.331973 (E_RNA)
where:
Base-Base interactions energy: -386.781
where: short stacking energy: -148.528
Base-Backbone interact. energy: -0.750
local terms energy: -162.801092
where:
bonds (distance) C4'-P energy: -34.465
bonds (distance) P-C4' energy: -33.963
flat angles C4'-P-C4' energy: -33.595
flat angles P-C4'-P energy: -20.837
tors. eta vs tors. theta energy: -39.941
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -531.870840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.870840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.430091 (E_RNA)
where:
Base-Base interactions energy: -369.452
where: short stacking energy: -146.591
Base-Backbone interact. energy: -0.639
local terms energy: -162.338689
where:
bonds (distance) C4'-P energy: -34.708
bonds (distance) P-C4' energy: -27.493
flat angles C4'-P-C4' energy: -35.133
flat angles P-C4'-P energy: -16.384
tors. eta vs tors. theta energy: -48.620
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -494.512387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.512387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.630863 (E_RNA)
where:
Base-Base interactions energy: -359.135
where: short stacking energy: -140.547
Base-Backbone interact. energy: 8.320
local terms energy: -143.816125
where:
bonds (distance) C4'-P energy: -29.405
bonds (distance) P-C4' energy: -34.792
flat angles C4'-P-C4' energy: -26.547
flat angles P-C4'-P energy: -20.101
tors. eta vs tors. theta energy: -32.972
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: 8
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -499.392453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.392453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.715470 (E_RNA)
where:
Base-Base interactions energy: -341.221
where: short stacking energy: -139.366
Base-Backbone interact. energy: -1.008
local terms energy: -158.486999
where:
bonds (distance) C4'-P energy: -30.408
bonds (distance) P-C4' energy: -29.920
flat angles C4'-P-C4' energy: -35.113
flat angles P-C4'-P energy: -19.638
tors. eta vs tors. theta energy: -43.409
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: 5, replica: 4
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -450.825620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.825620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.227720 (E_RNA)
where:
Base-Base interactions energy: -308.504
where: short stacking energy: -131.785
Base-Backbone interact. energy: -0.382
local terms energy: -142.341498
where:
bonds (distance) C4'-P energy: -33.420
bonds (distance) P-C4' energy: -26.420
flat angles C4'-P-C4' energy: -30.024
flat angles P-C4'-P energy: -18.736
tors. eta vs tors. theta energy: -33.741
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: 5
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -460.265998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.265998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.793480 (E_RNA)
where:
Base-Base interactions energy: -316.917
where: short stacking energy: -134.417
Base-Backbone interact. energy: -1.059
local terms energy: -142.817812
where:
bonds (distance) C4'-P energy: -25.490
bonds (distance) P-C4' energy: -30.641
flat angles C4'-P-C4' energy: -32.199
flat angles P-C4'-P energy: -19.907
tors. eta vs tors. theta energy: -34.582
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: 2
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -437.156172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.156172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.443664 (E_RNA)
where:
Base-Base interactions energy: -295.565
where: short stacking energy: -115.281
Base-Backbone interact. energy: -0.506
local terms energy: -141.372125
where:
bonds (distance) C4'-P energy: -25.970
bonds (distance) P-C4' energy: -33.108
flat angles C4'-P-C4' energy: -37.686
flat angles P-C4'-P energy: -18.854
tors. eta vs tors. theta energy: -25.754
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -417.773018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.773018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.703378 (E_RNA)
where:
Base-Base interactions energy: -278.203
where: short stacking energy: -113.791
Base-Backbone interact. energy: 2.203
local terms energy: -142.703539
where:
bonds (distance) C4'-P energy: -29.496
bonds (distance) P-C4' energy: -27.693
flat angles C4'-P-C4' energy: -31.916
flat angles P-C4'-P energy: -21.404
tors. eta vs tors. theta energy: -32.194
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: 9, replica: 6
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -390.233172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.233172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.665607 (E_RNA)
where:
Base-Base interactions energy: -262.347
where: short stacking energy: -101.726
Base-Backbone interact. energy: -0.434
local terms energy: -127.885096
where:
bonds (distance) C4'-P energy: -29.750
bonds (distance) P-C4' energy: -34.690
flat angles C4'-P-C4' energy: -24.386
flat angles P-C4'-P energy: -16.875
tors. eta vs tors. theta energy: -22.184
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -394.879474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.879474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.529205 (E_RNA)
where:
Base-Base interactions energy: -272.911
where: short stacking energy: -109.821
Base-Backbone interact. energy: -0.590
local terms energy: -122.028969
where:
bonds (distance) C4'-P energy: -21.894
bonds (distance) P-C4' energy: -26.537
flat angles C4'-P-C4' energy: -29.977
flat angles P-C4'-P energy: -18.874
tors. eta vs tors. theta energy: -24.747
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -566.620930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.620930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.076619 (E_RNA)
where:
Base-Base interactions energy: -397.152
where: short stacking energy: -156.299
Base-Backbone interact. energy: -0.449
local terms energy: -169.475663
where:
bonds (distance) C4'-P energy: -34.814
bonds (distance) P-C4' energy: -37.514
flat angles C4'-P-C4' energy: -37.830
flat angles P-C4'-P energy: -19.477
tors. eta vs tors. theta energy: -39.840
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: 3
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -541.851282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.851282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.267331 (E_RNA)
where:
Base-Base interactions energy: -368.409
where: short stacking energy: -139.337
Base-Backbone interact. energy: -1.951
local terms energy: -171.906390
where:
bonds (distance) C4'-P energy: -32.878
bonds (distance) P-C4' energy: -36.728
flat angles C4'-P-C4' energy: -34.974
flat angles P-C4'-P energy: -24.460
tors. eta vs tors. theta energy: -42.867
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -513.975891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.975891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.316538 (E_RNA)
where:
Base-Base interactions energy: -365.830
where: short stacking energy: -149.992
Base-Backbone interact. energy: -2.142
local terms energy: -146.344291
where:
bonds (distance) C4'-P energy: -30.954
bonds (distance) P-C4' energy: -27.674
flat angles C4'-P-C4' energy: -32.997
flat angles P-C4'-P energy: -14.142
tors. eta vs tors. theta energy: -40.577
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: 10
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -466.304356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.304356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.957209 (E_RNA)
where:
Base-Base interactions energy: -322.968
where: short stacking energy: -120.493
Base-Backbone interact. energy: -1.471
local terms energy: -142.517826
where:
bonds (distance) C4'-P energy: -32.111
bonds (distance) P-C4' energy: -29.912
flat angles C4'-P-C4' energy: -35.018
flat angles P-C4'-P energy: -25.474
tors. eta vs tors. theta energy: -20.002
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -470.840764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.840764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.897702 (E_RNA)
where:
Base-Base interactions energy: -312.687
where: short stacking energy: -127.573
Base-Backbone interact. energy: -1.565
local terms energy: -156.645520
where:
bonds (distance) C4'-P energy: -26.743
bonds (distance) P-C4' energy: -24.477
flat angles C4'-P-C4' energy: -38.934
flat angles P-C4'-P energy: -29.901
tors. eta vs tors. theta energy: -36.591
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: 6, replica: 4
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -438.261801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.261801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.696496 (E_RNA)
where:
Base-Base interactions energy: -297.557
where: short stacking energy: -116.884
Base-Backbone interact. energy: -1.080
local terms energy: -140.059322
where:
bonds (distance) C4'-P energy: -28.658
bonds (distance) P-C4' energy: -29.491
flat angles C4'-P-C4' energy: -25.538
flat angles P-C4'-P energy: -21.301
tors. eta vs tors. theta energy: -35.071
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -450.820940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.820940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.724649 (E_RNA)
where:
Base-Base interactions energy: -317.043
where: short stacking energy: -122.661
Base-Backbone interact. energy: 0.357
local terms energy: -135.038263
where:
bonds (distance) C4'-P energy: -25.898
bonds (distance) P-C4' energy: -30.045
flat angles C4'-P-C4' energy: -27.157
flat angles P-C4'-P energy: -14.168
tors. eta vs tors. theta energy: -37.770
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -418.714049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.714049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.108862 (E_RNA)
where:
Base-Base interactions energy: -283.211
where: short stacking energy: -116.815
Base-Backbone interact. energy: -0.822
local terms energy: -135.076094
where:
bonds (distance) C4'-P energy: -21.711
bonds (distance) P-C4' energy: -29.973
flat angles C4'-P-C4' energy: -31.314
flat angles P-C4'-P energy: -22.304
tors. eta vs tors. theta energy: -29.774
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: 9, replica: 1
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -392.201223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.201223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.321014 (E_RNA)
where:
Base-Base interactions energy: -285.671
where: short stacking energy: -103.518
Base-Backbone interact. energy: -0.603
local terms energy: -107.047437
where:
bonds (distance) C4'-P energy: -22.624
bonds (distance) P-C4' energy: -22.656
flat angles C4'-P-C4' energy: -24.909
flat angles P-C4'-P energy: -17.217
tors. eta vs tors. theta energy: -19.643
Dist. restrs. and SS energy: 1.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -381.410391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.410391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.813165 (E_RNA)
where:
Base-Base interactions energy: -254.896
where: short stacking energy: -93.278
Base-Backbone interact. energy: 1.033
local terms energy: -127.949703
where:
bonds (distance) C4'-P energy: -25.806
bonds (distance) P-C4' energy: -37.036
flat angles C4'-P-C4' energy: -30.528
flat angles P-C4'-P energy: -12.696
tors. eta vs tors. theta energy: -21.884
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -560.334692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.334692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.937315 (E_RNA)
where:
Base-Base interactions energy: -396.306
where: short stacking energy: -155.073
Base-Backbone interact. energy: -0.751
local terms energy: -163.879787
where:
bonds (distance) C4'-P energy: -33.882
bonds (distance) P-C4' energy: -32.972
flat angles C4'-P-C4' energy: -36.940
flat angles P-C4'-P energy: -24.284
tors. eta vs tors. theta energy: -35.802
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -524.853850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.853850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.061207 (E_RNA)
where:
Base-Base interactions energy: -353.272
where: short stacking energy: -147.460
Base-Backbone interact. energy: -0.696
local terms energy: -171.092747
where:
bonds (distance) C4'-P energy: -35.265
bonds (distance) P-C4' energy: -30.249
flat angles C4'-P-C4' energy: -35.987
flat angles P-C4'-P energy: -26.760
tors. eta vs tors. theta energy: -42.831
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: 3
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -529.627966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.627966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.819117 (E_RNA)
where:
Base-Base interactions energy: -369.159
where: short stacking energy: -145.895
Base-Backbone interact. energy: -1.396
local terms energy: -159.264015
where:
bonds (distance) C4'-P energy: -37.126
bonds (distance) P-C4' energy: -29.939
flat angles C4'-P-C4' energy: -29.912
flat angles P-C4'-P energy: -18.142
tors. eta vs tors. theta energy: -44.145
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -476.136577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.136577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.506906 (E_RNA)
where:
Base-Base interactions energy: -333.596
where: short stacking energy: -137.221
Base-Backbone interact. energy: -0.909
local terms energy: -142.002507
where:
bonds (distance) C4'-P energy: -21.839
bonds (distance) P-C4' energy: -28.416
flat angles C4'-P-C4' energy: -36.530
flat angles P-C4'-P energy: -16.891
tors. eta vs tors. theta energy: -38.326
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -483.963374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.963374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.234347 (E_RNA)
where:
Base-Base interactions energy: -342.154
where: short stacking energy: -129.263
Base-Backbone interact. energy: -0.095
local terms energy: -141.985212
where:
bonds (distance) C4'-P energy: -28.069
bonds (distance) P-C4' energy: -33.736
flat angles C4'-P-C4' energy: -31.136
flat angles P-C4'-P energy: -16.937
tors. eta vs tors. theta energy: -32.107
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: 6, replica: 4
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -426.921254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.921254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.211774 (E_RNA)
where:
Base-Base interactions energy: -288.852
where: short stacking energy: -111.607
Base-Backbone interact. energy: 2.624
local terms energy: -140.983563
where:
bonds (distance) C4'-P energy: -23.388
bonds (distance) P-C4' energy: -33.211
flat angles C4'-P-C4' energy: -33.588
flat angles P-C4'-P energy: -20.664
tors. eta vs tors. theta energy: -30.132
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: 7
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -443.067411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.067411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.350766 (E_RNA)
where:
Base-Base interactions energy: -296.270
where: short stacking energy: -112.580
Base-Backbone interact. energy: -0.073
local terms energy: -147.008361
where:
bonds (distance) C4'-P energy: -25.292
bonds (distance) P-C4' energy: -35.186
flat angles C4'-P-C4' energy: -40.369
flat angles P-C4'-P energy: -16.666
tors. eta vs tors. theta energy: -29.496
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: 8, replica: 2
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -434.537091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.537091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.208668 (E_RNA)
where:
Base-Base interactions energy: -303.058
where: short stacking energy: -108.025
Base-Backbone interact. energy: -0.619
local terms energy: -131.531312
where:
bonds (distance) C4'-P energy: -33.995
bonds (distance) P-C4' energy: -24.469
flat angles C4'-P-C4' energy: -31.071
flat angles P-C4'-P energy: -16.146
tors. eta vs tors. theta energy: -25.850
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: 1
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -416.800156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.800156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.520003 (E_RNA)
where:
Base-Base interactions energy: -281.790
where: short stacking energy: -108.645
Base-Backbone interact. energy: -0.414
local terms energy: -135.316700
where:
bonds (distance) C4'-P energy: -26.114
bonds (distance) P-C4' energy: -29.957
flat angles C4'-P-C4' energy: -25.274
flat angles P-C4'-P energy: -25.618
tors. eta vs tors. theta energy: -28.353
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: 10, replica: 6
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -380.528157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.528157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.047176 (E_RNA)
where:
Base-Base interactions energy: -270.803
where: short stacking energy: -100.820
Base-Backbone interact. energy: 0.655
local terms energy: -110.899625
where:
bonds (distance) C4'-P energy: -21.944
bonds (distance) P-C4' energy: -24.476
flat angles C4'-P-C4' energy: -30.705
flat angles P-C4'-P energy: -16.458
tors. eta vs tors. theta energy: -17.317
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -572.490392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.490392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.282485 (E_RNA)
where:
Base-Base interactions energy: -410.870
where: short stacking energy: -142.394
Base-Backbone interact. energy: -0.561
local terms energy: -161.851934
where:
bonds (distance) C4'-P energy: -32.025
bonds (distance) P-C4' energy: -32.812
flat angles C4'-P-C4' energy: -34.903
flat angles P-C4'-P energy: -21.726
tors. eta vs tors. theta energy: -40.386
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: 2, replica: 8
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -539.083898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.083898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.063892 (E_RNA)
where:
Base-Base interactions energy: -380.466
where: short stacking energy: -155.233
Base-Backbone interact. energy: -1.093
local terms energy: -158.504361
where:
bonds (distance) C4'-P energy: -24.765
bonds (distance) P-C4' energy: -31.987
flat angles C4'-P-C4' energy: -34.236
flat angles P-C4'-P energy: -21.727
tors. eta vs tors. theta energy: -45.789
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: 3, replica: 3
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -543.713058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.713058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.105104 (E_RNA)
where:
Base-Base interactions energy: -381.889
where: short stacking energy: -143.198
Base-Backbone interact. energy: -1.224
local terms energy: -160.992050
where:
bonds (distance) C4'-P energy: -29.324
bonds (distance) P-C4' energy: -36.067
flat angles C4'-P-C4' energy: -31.191
flat angles P-C4'-P energy: -20.596
tors. eta vs tors. theta energy: -43.814
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: 5
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -494.002648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.002648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.421126 (E_RNA)
where:
Base-Base interactions energy: -348.126
where: short stacking energy: -141.906
Base-Backbone interact. energy: -1.562
local terms energy: -144.733142
where:
bonds (distance) C4'-P energy: -29.971
bonds (distance) P-C4' energy: -28.105
flat angles C4'-P-C4' energy: -30.229
flat angles P-C4'-P energy: -15.051
tors. eta vs tors. theta energy: -41.377
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -489.158731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.158731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.608816 (E_RNA)
where:
Base-Base interactions energy: -326.863
where: short stacking energy: -132.109
Base-Backbone interact. energy: -1.153
local terms energy: -161.592545
where:
bonds (distance) C4'-P energy: -31.111
bonds (distance) P-C4' energy: -36.285
flat angles C4'-P-C4' energy: -36.750
flat angles P-C4'-P energy: -22.004
tors. eta vs tors. theta energy: -35.443
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: 4
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -478.708801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.708801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.493636 (E_RNA)
where:
Base-Base interactions energy: -328.585
where: short stacking energy: -135.812
Base-Backbone interact. energy: 0.305
local terms energy: -151.213667
where:
bonds (distance) C4'-P energy: -25.814
bonds (distance) P-C4' energy: -29.067
flat angles C4'-P-C4' energy: -36.379
flat angles P-C4'-P energy: -21.419
tors. eta vs tors. theta energy: -38.536
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: 7, replica: 2
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -448.327819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.327819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.767965 (E_RNA)
where:
Base-Base interactions energy: -310.244
where: short stacking energy: -116.819
Base-Backbone interact. energy: -0.595
local terms energy: -137.928680
where:
bonds (distance) C4'-P energy: -27.599
bonds (distance) P-C4' energy: -32.229
flat angles C4'-P-C4' energy: -32.357
flat angles P-C4'-P energy: -12.701
tors. eta vs tors. theta energy: -33.042
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: 8, replica: 7
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -443.692371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.692371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.273977 (E_RNA)
where:
Base-Base interactions energy: -307.164
where: short stacking energy: -125.211
Base-Backbone interact. energy: 0.332
local terms energy: -137.442357
where:
bonds (distance) C4'-P energy: -20.579
bonds (distance) P-C4' energy: -22.173
flat angles C4'-P-C4' energy: -33.249
flat angles P-C4'-P energy: -23.102
tors. eta vs tors. theta energy: -38.339
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -413.217843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.217843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.390939 (E_RNA)
where:
Base-Base interactions energy: -287.146
where: short stacking energy: -110.601
Base-Backbone interact. energy: -0.048
local terms energy: -126.196457
where:
bonds (distance) C4'-P energy: -34.898
bonds (distance) P-C4' energy: -26.497
flat angles C4'-P-C4' energy: -26.225
flat angles P-C4'-P energy: -15.466
tors. eta vs tors. theta energy: -23.111
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: 10, replica: 6
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -397.581162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.581162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.057814 (E_RNA)
where:
Base-Base interactions energy: -264.461
where: short stacking energy: -104.957
Base-Backbone interact. energy: -0.175
local terms energy: -133.421988
where:
bonds (distance) C4'-P energy: -21.368
bonds (distance) P-C4' energy: -26.493
flat angles C4'-P-C4' energy: -28.623
flat angles P-C4'-P energy: -23.021
tors. eta vs tors. theta energy: -33.917
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: 9
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -564.607109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.607109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.276366 (E_RNA)
where:
Base-Base interactions energy: -397.210
where: short stacking energy: -146.345
Base-Backbone interact. energy: 1.770
local terms energy: -169.836189
where:
bonds (distance) C4'-P energy: -30.700
bonds (distance) P-C4' energy: -37.212
flat angles C4'-P-C4' energy: -38.052
flat angles P-C4'-P energy: -25.789
tors. eta vs tors. theta energy: -38.083
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -528.042771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.042771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.477049 (E_RNA)
where:
Base-Base interactions energy: -368.493
where: short stacking energy: -147.600
Base-Backbone interact. energy: -1.276
local terms energy: -158.707515
where:
bonds (distance) C4'-P energy: -30.002
bonds (distance) P-C4' energy: -32.219
flat angles C4'-P-C4' energy: -29.844
flat angles P-C4'-P energy: -22.395
tors. eta vs tors. theta energy: -44.247
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -487.966076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.966076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.574991 (E_RNA)
where:
Base-Base interactions energy: -328.781
where: short stacking energy: -134.201
Base-Backbone interact. energy: -1.088
local terms energy: -158.706412
where:
bonds (distance) C4'-P energy: -31.278
bonds (distance) P-C4' energy: -33.282
flat angles C4'-P-C4' energy: -28.122
flat angles P-C4'-P energy: -24.467
tors. eta vs tors. theta energy: -41.558
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: 5
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -492.084755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.084755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.928685 (E_RNA)
where:
Base-Base interactions energy: -340.677
where: short stacking energy: -124.294
Base-Backbone interact. energy: -1.084
local terms energy: -151.167757
where:
bonds (distance) C4'-P energy: -28.963
bonds (distance) P-C4' energy: -39.150
flat angles C4'-P-C4' energy: -30.127
flat angles P-C4'-P energy: -22.354
tors. eta vs tors. theta energy: -30.573
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: 5, replica: 10
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -476.010074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.010074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.389745 (E_RNA)
where:
Base-Base interactions energy: -321.600
where: short stacking energy: -130.277
Base-Backbone interact. energy: 0.498
local terms energy: -155.287812
where:
bonds (distance) C4'-P energy: -30.989
bonds (distance) P-C4' energy: -29.477
flat angles C4'-P-C4' energy: -38.544
flat angles P-C4'-P energy: -22.511
tors. eta vs tors. theta energy: -33.766
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -472.478760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.478760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.058716 (E_RNA)
where:
Base-Base interactions energy: -335.254
where: short stacking energy: -109.151
Base-Backbone interact. energy: 0.763
local terms energy: -138.567898
where:
bonds (distance) C4'-P energy: -20.728
bonds (distance) P-C4' energy: -32.211
flat angles C4'-P-C4' energy: -29.390
flat angles P-C4'-P energy: -23.699
tors. eta vs tors. theta energy: -32.540
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -434.103451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.103451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.313341 (E_RNA)
where:
Base-Base interactions energy: -307.349
where: short stacking energy: -112.378
Base-Backbone interact. energy: -1.140
local terms energy: -125.824046
where:
bonds (distance) C4'-P energy: -25.977
bonds (distance) P-C4' energy: -24.953
flat angles C4'-P-C4' energy: -27.814
flat angles P-C4'-P energy: -16.138
tors. eta vs tors. theta energy: -30.942
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: 8, replica: 7
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -439.170213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.170213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.222758 (E_RNA)
where:
Base-Base interactions energy: -294.226
where: short stacking energy: -119.298
Base-Backbone interact. energy: -2.328
local terms energy: -143.668976
where:
bonds (distance) C4'-P energy: -30.982
bonds (distance) P-C4' energy: -35.693
flat angles C4'-P-C4' energy: -28.319
flat angles P-C4'-P energy: -20.211
tors. eta vs tors. theta energy: -28.463
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: 1
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -420.038530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.038530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.138020 (E_RNA)
where:
Base-Base interactions energy: -294.513
where: short stacking energy: -116.016
Base-Backbone interact. energy: -1.766
local terms energy: -124.859152
where:
bonds (distance) C4'-P energy: -27.140
bonds (distance) P-C4' energy: -29.385
flat angles C4'-P-C4' energy: -32.843
flat angles P-C4'-P energy: -11.124
tors. eta vs tors. theta energy: -24.368
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: 10, replica: 6
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -406.243778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.243778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.508167 (E_RNA)
where:
Base-Base interactions energy: -284.418
where: short stacking energy: -110.401
Base-Backbone interact. energy: 0.033
local terms energy: -122.123233
where:
bonds (distance) C4'-P energy: -28.025
bonds (distance) P-C4' energy: -25.635
flat angles C4'-P-C4' energy: -25.521
flat angles P-C4'-P energy: -11.601
tors. eta vs tors. theta energy: -31.341
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: 1, replica: 9
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -552.046640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.046640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.239448 (E_RNA)
where:
Base-Base interactions energy: -405.392
where: short stacking energy: -150.603
Base-Backbone interact. energy: -0.429
local terms energy: -146.418349
where:
bonds (distance) C4'-P energy: -33.934
bonds (distance) P-C4' energy: -27.374
flat angles C4'-P-C4' energy: -30.206
flat angles P-C4'-P energy: -16.539
tors. eta vs tors. theta energy: -38.365
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: 134
Temperature: 0.950000
Total energy: -520.317320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.317320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.725746 (E_RNA)
where:
Base-Base interactions energy: -355.058
where: short stacking energy: -151.214
Base-Backbone interact. energy: -0.365
local terms energy: -165.303552
where:
bonds (distance) C4'-P energy: -32.570
bonds (distance) P-C4' energy: -37.252
flat angles C4'-P-C4' energy: -30.262
flat angles P-C4'-P energy: -24.030
tors. eta vs tors. theta energy: -41.189
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: 5
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -508.192565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.192565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.389254 (E_RNA)
where:
Base-Base interactions energy: -353.855
where: short stacking energy: -141.558
Base-Backbone interact. energy: -0.657
local terms energy: -153.877062
where:
bonds (distance) C4'-P energy: -28.149
bonds (distance) P-C4' energy: -31.940
flat angles C4'-P-C4' energy: -33.714
flat angles P-C4'-P energy: -22.063
tors. eta vs tors. theta energy: -38.011
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: 3
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -496.851156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.851156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.701947 (E_RNA)
where:
Base-Base interactions energy: -352.484
where: short stacking energy: -134.811
Base-Backbone interact. energy: -0.273
local terms energy: -144.944838
where:
bonds (distance) C4'-P energy: -28.567
bonds (distance) P-C4' energy: -31.153
flat angles C4'-P-C4' energy: -28.271
flat angles P-C4'-P energy: -23.767
tors. eta vs tors. theta energy: -33.187
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: 2
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -465.883355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.883355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.573769 (E_RNA)
where:
Base-Base interactions energy: -333.060
where: short stacking energy: -113.052
Base-Backbone interact. energy: -0.656
local terms energy: -133.857478
where:
bonds (distance) C4'-P energy: -16.851
bonds (distance) P-C4' energy: -35.653
flat angles C4'-P-C4' energy: -31.432
flat angles P-C4'-P energy: -20.537
tors. eta vs tors. theta energy: -29.384
Dist. restrs. and SS energy: 1.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -454.148858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.148858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.409743 (E_RNA)
where:
Base-Base interactions energy: -302.393
where: short stacking energy: -123.182
Base-Backbone interact. energy: -0.713
local terms energy: -151.303899
where:
bonds (distance) C4'-P energy: -29.120
bonds (distance) P-C4' energy: -34.720
flat angles C4'-P-C4' energy: -32.614
flat angles P-C4'-P energy: -23.559
tors. eta vs tors. theta energy: -31.291
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -426.968525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.968525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.604675 (E_RNA)
where:
Base-Base interactions energy: -298.681
where: short stacking energy: -104.399
Base-Backbone interact. energy: -1.425
local terms energy: -127.498581
where:
bonds (distance) C4'-P energy: -28.344
bonds (distance) P-C4' energy: -29.463
flat angles C4'-P-C4' energy: -31.996
flat angles P-C4'-P energy: -9.645
tors. eta vs tors. theta energy: -28.051
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: 7
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -435.004184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.004184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.159319 (E_RNA)
where:
Base-Base interactions energy: -304.878
where: short stacking energy: -120.614
Base-Backbone interact. energy: 3.837
local terms energy: -134.118327
where:
bonds (distance) C4'-P energy: -27.541
bonds (distance) P-C4' energy: -23.904
flat angles C4'-P-C4' energy: -25.427
flat angles P-C4'-P energy: -24.270
tors. eta vs tors. theta energy: -32.975
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -406.871945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.871945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.085873 (E_RNA)
where:
Base-Base interactions energy: -288.514
where: short stacking energy: -112.692
Base-Backbone interact. energy: -1.043
local terms energy: -118.528787
where:
bonds (distance) C4'-P energy: -22.281
bonds (distance) P-C4' energy: -27.539
flat angles C4'-P-C4' energy: -23.232
flat angles P-C4'-P energy: -19.419
tors. eta vs tors. theta energy: -26.058
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: 10, replica: 6
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -405.065946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.065946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.235263 (E_RNA)
where:
Base-Base interactions energy: -291.326
where: short stacking energy: -118.864
Base-Backbone interact. energy: -0.971
local terms energy: -112.938329
where:
bonds (distance) C4'-P energy: -25.102
bonds (distance) P-C4' energy: -17.547
flat angles C4'-P-C4' energy: -26.507
flat angles P-C4'-P energy: -13.612
tors. eta vs tors. theta energy: -30.171
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -553.804971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.804971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.072853 (E_RNA)
where:
Base-Base interactions energy: -403.833
where: short stacking energy: -150.679
Base-Backbone interact. energy: -0.819
local terms energy: -149.421395
where:
bonds (distance) C4'-P energy: -33.874
bonds (distance) P-C4' energy: -28.344
flat angles C4'-P-C4' energy: -30.482
flat angles P-C4'-P energy: -20.154
tors. eta vs tors. theta energy: -36.567
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: 5
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -523.629434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.629434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.718384 (E_RNA)
where:
Base-Base interactions energy: -354.580
where: short stacking energy: -137.052
Base-Backbone interact. energy: -0.640
local terms energy: -168.498192
where:
bonds (distance) C4'-P energy: -33.188
bonds (distance) P-C4' energy: -34.207
flat angles C4'-P-C4' energy: -38.663
flat angles P-C4'-P energy: -19.656
tors. eta vs tors. theta energy: -42.784
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -517.404388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.404388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.987490 (E_RNA)
where:
Base-Base interactions energy: -352.917
where: short stacking energy: -149.679
Base-Backbone interact. energy: 2.445
local terms energy: -167.515398
where:
bonds (distance) C4'-P energy: -36.009
bonds (distance) P-C4' energy: -31.553
flat angles C4'-P-C4' energy: -38.673
flat angles P-C4'-P energy: -20.109
tors. eta vs tors. theta energy: -41.172
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -479.338036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.338036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.575574 (E_RNA)
where:
Base-Base interactions energy: -332.112
where: short stacking energy: -131.102
Base-Backbone interact. energy: 1.920
local terms energy: -149.383768
where:
bonds (distance) C4'-P energy: -28.030
bonds (distance) P-C4' energy: -31.830
flat angles C4'-P-C4' energy: -35.543
flat angles P-C4'-P energy: -20.925
tors. eta vs tors. theta energy: -33.056
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: 3
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -489.757608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.757608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.879531 (E_RNA)
where:
Base-Base interactions energy: -334.676
where: short stacking energy: -108.506
Base-Backbone interact. energy: -0.385
local terms energy: -154.819275
where:
bonds (distance) C4'-P energy: -35.215
bonds (distance) P-C4' energy: -32.626
flat angles C4'-P-C4' energy: -34.432
flat angles P-C4'-P energy: -16.169
tors. eta vs tors. theta energy: -36.378
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: 6, replica: 4
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -443.301404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.301404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.556410 (E_RNA)
where:
Base-Base interactions energy: -314.644
where: short stacking energy: -126.475
Base-Backbone interact. energy: -2.131
local terms energy: -126.781499
where:
bonds (distance) C4'-P energy: -29.478
bonds (distance) P-C4' energy: -27.544
flat angles C4'-P-C4' energy: -30.109
flat angles P-C4'-P energy: -13.329
tors. eta vs tors. theta energy: -26.322
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: 7, replica: 10
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -447.916617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.916617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.219836 (E_RNA)
where:
Base-Base interactions energy: -302.956
where: short stacking energy: -132.830
Base-Backbone interact. energy: -1.052
local terms energy: -144.212122
where:
bonds (distance) C4'-P energy: -25.135
bonds (distance) P-C4' energy: -33.491
flat angles C4'-P-C4' energy: -37.220
flat angles P-C4'-P energy: -12.789
tors. eta vs tors. theta energy: -35.577
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -426.846750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.846750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.426650 (E_RNA)
where:
Base-Base interactions energy: -294.301
where: short stacking energy: -114.063
Base-Backbone interact. energy: -1.533
local terms energy: -131.591715
where:
bonds (distance) C4'-P energy: -21.298
bonds (distance) P-C4' energy: -34.211
flat angles C4'-P-C4' energy: -28.178
flat angles P-C4'-P energy: -21.105
tors. eta vs tors. theta energy: -26.800
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: 1
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -401.460037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.460037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.640853 (E_RNA)
where:
Base-Base interactions energy: -272.149
where: short stacking energy: -100.653
Base-Backbone interact. energy: 0.160
local terms energy: -129.651886
where:
bonds (distance) C4'-P energy: -25.010
bonds (distance) P-C4' energy: -32.058
flat angles C4'-P-C4' energy: -29.169
flat angles P-C4'-P energy: -20.719
tors. eta vs tors. theta energy: -22.696
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: 10, replica: 6
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -366.773060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.773060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.947250 (E_RNA)
where:
Base-Base interactions energy: -244.447
where: short stacking energy: -103.757
Base-Backbone interact. energy: 0.045
local terms energy: -123.545258
where:
bonds (distance) C4'-P energy: -24.465
bonds (distance) P-C4' energy: -24.821
flat angles C4'-P-C4' energy: -29.611
flat angles P-C4'-P energy: -16.552
tors. eta vs tors. theta energy: -28.097
Dist. restrs. and SS energy: 1.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -564.705596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.705596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.327170 (E_RNA)
where:
Base-Base interactions energy: -405.208
where: short stacking energy: -151.834
Base-Backbone interact. energy: 2.127
local terms energy: -162.246757
where:
bonds (distance) C4'-P energy: -29.508
bonds (distance) P-C4' energy: -31.151
flat angles C4'-P-C4' energy: -40.123
flat angles P-C4'-P energy: -22.073
tors. eta vs tors. theta energy: -39.391
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -552.966656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.966656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.598154 (E_RNA)
where:
Base-Base interactions energy: -391.898
where: short stacking energy: -161.490
Base-Backbone interact. energy: 0.891
local terms energy: -162.591100
where:
bonds (distance) C4'-P energy: -29.271
bonds (distance) P-C4' energy: -32.420
flat angles C4'-P-C4' energy: -35.316
flat angles P-C4'-P energy: -27.516
tors. eta vs tors. theta energy: -38.068
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: 8
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -513.301809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.301809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.013666 (E_RNA)
where:
Base-Base interactions energy: -359.596
where: short stacking energy: -150.025
Base-Backbone interact. energy: 1.632
local terms energy: -156.049730
where:
bonds (distance) C4'-P energy: -30.293
bonds (distance) P-C4' energy: -33.420
flat angles C4'-P-C4' energy: -33.084
flat angles P-C4'-P energy: -17.987
tors. eta vs tors. theta energy: -41.265
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: 4, replica: 2
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -488.146790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.146790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.601088 (E_RNA)
where:
Base-Base interactions energy: -349.586
where: short stacking energy: -127.277
Base-Backbone interact. energy: 1.175
local terms energy: -140.190479
where:
bonds (distance) C4'-P energy: -24.286
bonds (distance) P-C4' energy: -35.120
flat angles C4'-P-C4' energy: -29.498
flat angles P-C4'-P energy: -17.600
tors. eta vs tors. theta energy: -33.687
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: 3
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -487.849811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.849811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.258159 (E_RNA)
where:
Base-Base interactions energy: -351.955
where: short stacking energy: -127.921
Base-Backbone interact. energy: 0.092
local terms energy: -136.394906
where:
bonds (distance) C4'-P energy: -29.452
bonds (distance) P-C4' energy: -22.183
flat angles C4'-P-C4' energy: -29.303
flat angles P-C4'-P energy: -17.096
tors. eta vs tors. theta energy: -38.361
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: 4
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -466.744706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.744706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.393515 (E_RNA)
where:
Base-Base interactions energy: -324.164
where: short stacking energy: -126.062
Base-Backbone interact. energy: -1.727
local terms energy: -141.502468
where:
bonds (distance) C4'-P energy: -31.265
bonds (distance) P-C4' energy: -28.919
flat angles C4'-P-C4' energy: -28.842
flat angles P-C4'-P energy: -19.796
tors. eta vs tors. theta energy: -32.681
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: 7, replica: 10
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -446.483030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.483030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.052837 (E_RNA)
where:
Base-Base interactions energy: -297.220
where: short stacking energy: -121.903
Base-Backbone interact. energy: -1.482
local terms energy: -148.350428
where:
bonds (distance) C4'-P energy: -35.754
bonds (distance) P-C4' energy: -32.616
flat angles C4'-P-C4' energy: -30.289
flat angles P-C4'-P energy: -19.477
tors. eta vs tors. theta energy: -30.215
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -410.403959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.403959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.478378 (E_RNA)
where:
Base-Base interactions energy: -284.062
where: short stacking energy: -105.344
Base-Backbone interact. energy: 1.353
local terms energy: -127.769064
where:
bonds (distance) C4'-P energy: -30.017
bonds (distance) P-C4' energy: -28.307
flat angles C4'-P-C4' energy: -29.364
flat angles P-C4'-P energy: -16.563
tors. eta vs tors. theta energy: -23.519
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: 9, replica: 6
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -405.351873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.351873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.346927 (E_RNA)
where:
Base-Base interactions energy: -267.467
where: short stacking energy: -107.166
Base-Backbone interact. energy: 1.345
local terms energy: -140.225464
where:
bonds (distance) C4'-P energy: -27.633
bonds (distance) P-C4' energy: -30.614
flat angles C4'-P-C4' energy: -30.174
flat angles P-C4'-P energy: -21.831
tors. eta vs tors. theta energy: -29.973
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -390.295534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.295534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.631413 (E_RNA)
where:
Base-Base interactions energy: -274.455
where: short stacking energy: -105.892
Base-Backbone interact. energy: -0.326
local terms energy: -119.849957
where:
bonds (distance) C4'-P energy: -24.087
bonds (distance) P-C4' energy: -28.047
flat angles C4'-P-C4' energy: -21.572
flat angles P-C4'-P energy: -18.981
tors. eta vs tors. theta energy: -27.163
Dist. restrs. and SS energy: 4.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -545.144384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.144384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.646437 (E_RNA)
where:
Base-Base interactions energy: -385.526
where: short stacking energy: -142.022
Base-Backbone interact. energy: -0.911
local terms energy: -159.209122
where:
bonds (distance) C4'-P energy: -33.468
bonds (distance) P-C4' energy: -29.930
flat angles C4'-P-C4' energy: -35.992
flat angles P-C4'-P energy: -22.836
tors. eta vs tors. theta energy: -36.984
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: 137
Temperature: 0.950000
Total energy: -546.425044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.425044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.764497 (E_RNA)
where:
Base-Base interactions energy: -405.156
where: short stacking energy: -147.892
Base-Backbone interact. energy: 5.868
local terms energy: -147.475951
where:
bonds (distance) C4'-P energy: -31.538
bonds (distance) P-C4' energy: -36.923
flat angles C4'-P-C4' energy: -30.550
flat angles P-C4'-P energy: -10.720
tors. eta vs tors. theta energy: -37.745
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: 8
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -515.246554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.246554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.041936 (E_RNA)
where:
Base-Base interactions energy: -353.714
where: short stacking energy: -130.080
Base-Backbone interact. energy: -1.755
local terms energy: -160.572621
where:
bonds (distance) C4'-P energy: -32.729
bonds (distance) P-C4' energy: -33.747
flat angles C4'-P-C4' energy: -34.630
flat angles P-C4'-P energy: -21.844
tors. eta vs tors. theta energy: -37.622
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: 4, replica: 2
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -494.967679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.967679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.842270 (E_RNA)
where:
Base-Base interactions energy: -346.931
where: short stacking energy: -135.093
Base-Backbone interact. energy: -0.844
local terms energy: -148.067867
where:
bonds (distance) C4'-P energy: -25.082
bonds (distance) P-C4' energy: -31.663
flat angles C4'-P-C4' energy: -32.089
flat angles P-C4'-P energy: -22.003
tors. eta vs tors. theta energy: -37.232
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: 3
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -505.084233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.084233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.719227 (E_RNA)
where:
Base-Base interactions energy: -358.630
where: short stacking energy: -142.458
Base-Backbone interact. energy: 1.269
local terms energy: -148.358130
where:
bonds (distance) C4'-P energy: -31.018
bonds (distance) P-C4' energy: -24.834
flat angles C4'-P-C4' energy: -31.662
flat angles P-C4'-P energy: -22.828
tors. eta vs tors. theta energy: -38.018
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: 10
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -455.657523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.657523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.998221 (E_RNA)
where:
Base-Base interactions energy: -317.681
where: short stacking energy: -120.113
Base-Backbone interact. energy: -0.297
local terms energy: -138.019722
where:
bonds (distance) C4'-P energy: -26.849
bonds (distance) P-C4' energy: -31.741
flat angles C4'-P-C4' energy: -34.794
flat angles P-C4'-P energy: -21.693
tors. eta vs tors. theta energy: -22.944
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: 7, replica: 4
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -458.788632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.788632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.314195 (E_RNA)
where:
Base-Base interactions energy: -302.506
where: short stacking energy: -120.714
Base-Backbone interact. energy: -0.442
local terms energy: -156.365764
where:
bonds (distance) C4'-P energy: -31.587
bonds (distance) P-C4' energy: -33.514
flat angles C4'-P-C4' energy: -31.474
flat angles P-C4'-P energy: -26.088
tors. eta vs tors. theta energy: -33.702
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: 7
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -414.501330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.501330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.880226 (E_RNA)
where:
Base-Base interactions energy: -286.956
where: short stacking energy: -116.929
Base-Backbone interact. energy: -0.913
local terms energy: -127.011388
where:
bonds (distance) C4'-P energy: -26.947
bonds (distance) P-C4' energy: -27.508
flat angles C4'-P-C4' energy: -29.584
flat angles P-C4'-P energy: -10.617
tors. eta vs tors. theta energy: -32.356
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -422.104404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.104404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.864511 (E_RNA)
where:
Base-Base interactions energy: -288.980
where: short stacking energy: -110.157
Base-Backbone interact. energy: -1.531
local terms energy: -132.353942
where:
bonds (distance) C4'-P energy: -30.730
bonds (distance) P-C4' energy: -29.060
flat angles C4'-P-C4' energy: -33.872
flat angles P-C4'-P energy: -18.024
tors. eta vs tors. theta energy: -20.669
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: 1
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -383.826312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.826312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.140236 (E_RNA)
where:
Base-Base interactions energy: -270.428
where: short stacking energy: -99.327
Base-Backbone interact. energy: 0.799
local terms energy: -114.511639
where:
bonds (distance) C4'-P energy: -25.631
bonds (distance) P-C4' energy: -29.935
flat angles C4'-P-C4' energy: -22.066
flat angles P-C4'-P energy: -11.914
tors. eta vs tors. theta energy: -24.965
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: 9
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -569.453795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.453795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.580869 (E_RNA)
where:
Base-Base interactions energy: -401.635
where: short stacking energy: -155.533
Base-Backbone interact. energy: -0.230
local terms energy: -167.715639
where:
bonds (distance) C4'-P energy: -32.732
bonds (distance) P-C4' energy: -34.405
flat angles C4'-P-C4' energy: -35.830
flat angles P-C4'-P energy: -21.728
tors. eta vs tors. theta energy: -43.021
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -513.615291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.615291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.030342 (E_RNA)
where:
Base-Base interactions energy: -358.275
where: short stacking energy: -142.473
Base-Backbone interact. energy: -0.921
local terms energy: -154.834081
where:
bonds (distance) C4'-P energy: -32.779
bonds (distance) P-C4' energy: -31.393
flat angles C4'-P-C4' energy: -34.123
flat angles P-C4'-P energy: -20.061
tors. eta vs tors. theta energy: -36.478
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: 138
Temperature: 1.000000
Total energy: -504.682003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.682003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.874117 (E_RNA)
where:
Base-Base interactions energy: -342.833
where: short stacking energy: -137.612
Base-Backbone interact. energy: -1.092
local terms energy: -160.948765
where:
bonds (distance) C4'-P energy: -29.181
bonds (distance) P-C4' energy: -34.487
flat angles C4'-P-C4' energy: -31.830
flat angles P-C4'-P energy: -28.293
tors. eta vs tors. theta energy: -37.158
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -485.914365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.914365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.091442 (E_RNA)
where:
Base-Base interactions energy: -333.482
where: short stacking energy: -129.953
Base-Backbone interact. energy: 0.088
local terms energy: -153.696968
where:
bonds (distance) C4'-P energy: -36.226
bonds (distance) P-C4' energy: -33.653
flat angles C4'-P-C4' energy: -35.048
flat angles P-C4'-P energy: -18.988
tors. eta vs tors. theta energy: -29.782
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: 5, replica: 3
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -499.200895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.200895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.968351 (E_RNA)
where:
Base-Base interactions energy: -343.742
where: short stacking energy: -129.669
Base-Backbone interact. energy: -1.117
local terms energy: -155.109917
where:
bonds (distance) C4'-P energy: -29.694
bonds (distance) P-C4' energy: -32.847
flat angles C4'-P-C4' energy: -37.244
flat angles P-C4'-P energy: -17.694
tors. eta vs tors. theta energy: -37.631
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: 6, replica: 10
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -438.503863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.503863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.063568 (E_RNA)
where:
Base-Base interactions energy: -294.465
where: short stacking energy: -117.620
Base-Backbone interact. energy: -0.729
local terms energy: -143.869993
where:
bonds (distance) C4'-P energy: -32.667
bonds (distance) P-C4' energy: -35.138
flat angles C4'-P-C4' energy: -34.429
flat angles P-C4'-P energy: -17.757
tors. eta vs tors. theta energy: -23.879
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: 138
Temperature: 1.200000
Total energy: -459.327501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.327501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.512891 (E_RNA)
where:
Base-Base interactions energy: -314.085
where: short stacking energy: -130.029
Base-Backbone interact. energy: -0.544
local terms energy: -144.884445
where:
bonds (distance) C4'-P energy: -28.794
bonds (distance) P-C4' energy: -34.167
flat angles C4'-P-C4' energy: -33.338
flat angles P-C4'-P energy: -8.841
tors. eta vs tors. theta energy: -39.744
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -433.058232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.058232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.768219 (E_RNA)
where:
Base-Base interactions energy: -302.952
where: short stacking energy: -113.210
Base-Backbone interact. energy: -2.002
local terms energy: -129.814523
where:
bonds (distance) C4'-P energy: -27.620
bonds (distance) P-C4' energy: -29.988
flat angles C4'-P-C4' energy: -28.425
flat angles P-C4'-P energy: -16.788
tors. eta vs tors. theta energy: -26.993
Dist. restrs. and SS energy: 1.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -383.172046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.172046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.837454 (E_RNA)
where:
Base-Base interactions energy: -256.421
where: short stacking energy: -102.503
Base-Backbone interact. energy: 1.165
local terms energy: -128.581381
where:
bonds (distance) C4'-P energy: -29.889
bonds (distance) P-C4' energy: -32.421
flat angles C4'-P-C4' energy: -28.967
flat angles P-C4'-P energy: -12.483
tors. eta vs tors. theta energy: -24.822
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -392.378023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.378023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.587942 (E_RNA)
where:
Base-Base interactions energy: -259.236
where: short stacking energy: -99.699
Base-Backbone interact. energy: 1.412
local terms energy: -134.763672
where:
bonds (distance) C4'-P energy: -21.979
bonds (distance) P-C4' energy: -30.664
flat angles C4'-P-C4' energy: -32.526
flat angles P-C4'-P energy: -23.572
tors. eta vs tors. theta energy: -26.022
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -555.447990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.447990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.734695 (E_RNA)
where:
Base-Base interactions energy: -391.415
where: short stacking energy: -148.571
Base-Backbone interact. energy: 0.136
local terms energy: -164.455834
where:
bonds (distance) C4'-P energy: -36.725
bonds (distance) P-C4' energy: -32.722
flat angles C4'-P-C4' energy: -34.233
flat angles P-C4'-P energy: -22.871
tors. eta vs tors. theta energy: -37.906
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: 8
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -529.333534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.333534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.877631 (E_RNA)
where:
Base-Base interactions energy: -366.670
where: short stacking energy: -159.390
Base-Backbone interact. energy: -0.943
local terms energy: -162.264308
where:
bonds (distance) C4'-P energy: -31.576
bonds (distance) P-C4' energy: -30.448
flat angles C4'-P-C4' energy: -35.431
flat angles P-C4'-P energy: -21.004
tors. eta vs tors. theta energy: -43.805
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -510.502297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.502297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.095955 (E_RNA)
where:
Base-Base interactions energy: -358.920
where: short stacking energy: -141.502
Base-Backbone interact. energy: -1.203
local terms energy: -150.973111
where:
bonds (distance) C4'-P energy: -36.682
bonds (distance) P-C4' energy: -34.120
flat angles C4'-P-C4' energy: -25.816
flat angles P-C4'-P energy: -16.818
tors. eta vs tors. theta energy: -37.537
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -495.330318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.330318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.702815 (E_RNA)
where:
Base-Base interactions energy: -347.922
where: short stacking energy: -135.350
Base-Backbone interact. energy: 0.036
local terms energy: -147.816919
where:
bonds (distance) C4'-P energy: -30.588
bonds (distance) P-C4' energy: -29.690
flat angles C4'-P-C4' energy: -36.445
flat angles P-C4'-P energy: -16.518
tors. eta vs tors. theta energy: -34.576
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: 2
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -483.563494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.563494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.848624 (E_RNA)
where:
Base-Base interactions energy: -326.758
where: short stacking energy: -126.191
Base-Backbone interact. energy: 0.565
local terms energy: -158.655817
where:
bonds (distance) C4'-P energy: -27.344
bonds (distance) P-C4' energy: -34.158
flat angles C4'-P-C4' energy: -36.355
flat angles P-C4'-P energy: -22.872
tors. eta vs tors. theta energy: -37.926
Dist. restrs. and SS energy: 1.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -459.434717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.434717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.499906 (E_RNA)
where:
Base-Base interactions energy: -316.830
where: short stacking energy: -134.591
Base-Backbone interact. energy: -0.244
local terms energy: -143.425794
where:
bonds (distance) C4'-P energy: -23.185
bonds (distance) P-C4' energy: -30.836
flat angles C4'-P-C4' energy: -27.356
flat angles P-C4'-P energy: -23.751
tors. eta vs tors. theta energy: -38.297
Dist. restrs. and SS energy: 1.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -422.531059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.531059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.869482 (E_RNA)
where:
Base-Base interactions energy: -307.227
where: short stacking energy: -122.259
Base-Backbone interact. energy: 1.053
local terms energy: -118.696077
where:
bonds (distance) C4'-P energy: -28.410
bonds (distance) P-C4' energy: -30.174
flat angles C4'-P-C4' energy: -30.528
flat angles P-C4'-P energy: -1.283
tors. eta vs tors. theta energy: -28.301
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: 8, replica: 7
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -419.566997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.566997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.878429 (E_RNA)
where:
Base-Base interactions energy: -286.141
where: short stacking energy: -109.246
Base-Backbone interact. energy: -0.703
local terms energy: -133.033843
where:
bonds (distance) C4'-P energy: -30.020
bonds (distance) P-C4' energy: -27.151
flat angles C4'-P-C4' energy: -27.448
flat angles P-C4'-P energy: -21.833
tors. eta vs tors. theta energy: -26.581
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: 1
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -444.811730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.811730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.257761 (E_RNA)
where:
Base-Base interactions energy: -308.893
where: short stacking energy: -123.879
Base-Backbone interact. energy: -0.875
local terms energy: -135.489868
where:
bonds (distance) C4'-P energy: -24.637
bonds (distance) P-C4' energy: -34.118
flat angles C4'-P-C4' energy: -29.364
flat angles P-C4'-P energy: -13.759
tors. eta vs tors. theta energy: -33.611
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: 6
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -379.654571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.654571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.332999 (E_RNA)
where:
Base-Base interactions energy: -271.687
where: short stacking energy: -94.773
Base-Backbone interact. energy: -0.972
local terms energy: -107.673440
where:
bonds (distance) C4'-P energy: -24.909
bonds (distance) P-C4' energy: -15.970
flat angles C4'-P-C4' energy: -29.033
flat angles P-C4'-P energy: -20.728
tors. eta vs tors. theta energy: -17.033
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: 8
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -530.998219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.998219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.479962 (E_RNA)
where:
Base-Base interactions energy: -357.843
where: short stacking energy: -132.627
Base-Backbone interact. energy: -1.102
local terms energy: -172.534957
where:
bonds (distance) C4'-P energy: -40.499
bonds (distance) P-C4' energy: -36.581
flat angles C4'-P-C4' energy: -35.706
flat angles P-C4'-P energy: -21.613
tors. eta vs tors. theta energy: -38.136
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -549.412163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.412163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.731162 (E_RNA)
where:
Base-Base interactions energy: -388.806
where: short stacking energy: -145.764
Base-Backbone interact. energy: -1.484
local terms energy: -159.441541
where:
bonds (distance) C4'-P energy: -32.762
bonds (distance) P-C4' energy: -32.795
flat angles C4'-P-C4' energy: -37.768
flat angles P-C4'-P energy: -17.755
tors. eta vs tors. theta energy: -38.361
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -500.489701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.489701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.715741 (E_RNA)
where:
Base-Base interactions energy: -352.659
where: short stacking energy: -137.951
Base-Backbone interact. energy: -0.588
local terms energy: -147.469405
where:
bonds (distance) C4'-P energy: -27.598
bonds (distance) P-C4' energy: -29.092
flat angles C4'-P-C4' energy: -38.596
flat angles P-C4'-P energy: -15.981
tors. eta vs tors. theta energy: -36.202
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: 4, replica: 3
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -516.627709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.627709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.762441 (E_RNA)
where:
Base-Base interactions energy: -377.280
where: short stacking energy: -149.484
Base-Backbone interact. energy: 0.594
local terms energy: -140.076560
where:
bonds (distance) C4'-P energy: -33.637
bonds (distance) P-C4' energy: -16.451
flat angles C4'-P-C4' energy: -32.545
flat angles P-C4'-P energy: -18.996
tors. eta vs tors. theta energy: -38.448
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: 5, replica: 4
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -469.034702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.034702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.645493 (E_RNA)
where:
Base-Base interactions energy: -323.737
where: short stacking energy: -123.533
Base-Backbone interact. energy: -0.871
local terms energy: -145.037550
where:
bonds (distance) C4'-P energy: -26.106
bonds (distance) P-C4' energy: -27.697
flat angles C4'-P-C4' energy: -28.724
flat angles P-C4'-P energy: -24.785
tors. eta vs tors. theta energy: -37.726
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: 6, replica: 2
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -472.663638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.663638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.914738 (E_RNA)
where:
Base-Base interactions energy: -340.619
where: short stacking energy: -127.144
Base-Backbone interact. energy: -2.197
local terms energy: -130.098451
where:
bonds (distance) C4'-P energy: -31.606
bonds (distance) P-C4' energy: -26.864
flat angles C4'-P-C4' energy: -29.281
flat angles P-C4'-P energy: -13.088
tors. eta vs tors. theta energy: -29.259
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: 7
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -430.506620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.506620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.848470 (E_RNA)
where:
Base-Base interactions energy: -301.135
where: short stacking energy: -114.945
Base-Backbone interact. energy: -1.085
local terms energy: -128.628629
where:
bonds (distance) C4'-P energy: -26.864
bonds (distance) P-C4' energy: -21.576
flat angles C4'-P-C4' energy: -36.052
flat angles P-C4'-P energy: -12.360
tors. eta vs tors. theta energy: -31.777
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: 8, replica: 10
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -427.015080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.015080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.009319 (E_RNA)
where:
Base-Base interactions energy: -294.909
where: short stacking energy: -113.299
Base-Backbone interact. energy: -1.604
local terms energy: -131.495711
where:
bonds (distance) C4'-P energy: -19.512
bonds (distance) P-C4' energy: -32.180
flat angles C4'-P-C4' energy: -32.026
flat angles P-C4'-P energy: -16.590
tors. eta vs tors. theta energy: -31.189
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: 9, replica: 1
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -410.717127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.717127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.313615 (E_RNA)
where:
Base-Base interactions energy: -268.445
where: short stacking energy: -101.877
Base-Backbone interact. energy: -1.361
local terms energy: -141.507768
where:
bonds (distance) C4'-P energy: -29.395
bonds (distance) P-C4' energy: -33.579
flat angles C4'-P-C4' energy: -32.024
flat angles P-C4'-P energy: -17.652
tors. eta vs tors. theta energy: -28.858
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -396.306785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.306785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.755870 (E_RNA)
where:
Base-Base interactions energy: -256.297
where: short stacking energy: -91.245
Base-Backbone interact. energy: -1.403
local terms energy: -139.055930
where:
bonds (distance) C4'-P energy: -33.656
bonds (distance) P-C4' energy: -28.773
flat angles C4'-P-C4' energy: -35.643
flat angles P-C4'-P energy: -21.813
tors. eta vs tors. theta energy: -19.170
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: 8
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -540.074065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.074065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.571456 (E_RNA)
where:
Base-Base interactions energy: -377.241
where: short stacking energy: -136.000
Base-Backbone interact. energy: 1.049
local terms energy: -164.379504
where:
bonds (distance) C4'-P energy: -33.818
bonds (distance) P-C4' energy: -33.293
flat angles C4'-P-C4' energy: -32.458
flat angles P-C4'-P energy: -25.209
tors. eta vs tors. theta energy: -39.601
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -547.577574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.577574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.466819 (E_RNA)
where:
Base-Base interactions energy: -385.844
where: short stacking energy: -138.147
Base-Backbone interact. energy: 0.461
local terms energy: -163.084099
where:
bonds (distance) C4'-P energy: -29.999
bonds (distance) P-C4' energy: -35.699
flat angles C4'-P-C4' energy: -39.275
flat angles P-C4'-P energy: -25.163
tors. eta vs tors. theta energy: -32.949
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: 3, replica: 5
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -523.049867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.049867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.926400 (E_RNA)
where:
Base-Base interactions energy: -360.701
where: short stacking energy: -141.598
Base-Backbone interact. energy: -1.507
local terms energy: -161.718151
where:
bonds (distance) C4'-P energy: -22.995
bonds (distance) P-C4' energy: -37.130
flat angles C4'-P-C4' energy: -35.440
flat angles P-C4'-P energy: -28.280
tors. eta vs tors. theta energy: -37.873
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: 4, replica: 4
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -496.662519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.662519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.539200 (E_RNA)
where:
Base-Base interactions energy: -350.755
where: short stacking energy: -123.819
Base-Backbone interact. energy: 1.502
local terms energy: -148.286002
where:
bonds (distance) C4'-P energy: -31.879
bonds (distance) P-C4' energy: -30.127
flat angles C4'-P-C4' energy: -34.991
flat angles P-C4'-P energy: -17.997
tors. eta vs tors. theta energy: -33.292
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -499.280912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.280912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.644246 (E_RNA)
where:
Base-Base interactions energy: -364.927
where: short stacking energy: -140.326
Base-Backbone interact. energy: 0.575
local terms energy: -135.292245
where:
bonds (distance) C4'-P energy: -27.407
bonds (distance) P-C4' energy: -26.909
flat angles C4'-P-C4' energy: -36.578
flat angles P-C4'-P energy: -15.909
tors. eta vs tors. theta energy: -28.489
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: 2
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -443.452715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.452715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.566452 (E_RNA)
where:
Base-Base interactions energy: -297.853
where: short stacking energy: -120.133
Base-Backbone interact. energy: -0.240
local terms energy: -145.472729
where:
bonds (distance) C4'-P energy: -31.365
bonds (distance) P-C4' energy: -30.707
flat angles C4'-P-C4' energy: -36.036
flat angles P-C4'-P energy: -19.564
tors. eta vs tors. theta energy: -27.801
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: 7, replica: 7
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -457.050511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.050511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.572912 (E_RNA)
where:
Base-Base interactions energy: -314.792
where: short stacking energy: -127.176
Base-Backbone interact. energy: 1.339
local terms energy: -144.120628
where:
bonds (distance) C4'-P energy: -25.371
bonds (distance) P-C4' energy: -30.259
flat angles C4'-P-C4' energy: -31.073
flat angles P-C4'-P energy: -22.413
tors. eta vs tors. theta energy: -35.004
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -435.080473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.080473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.769547 (E_RNA)
where:
Base-Base interactions energy: -284.948
where: short stacking energy: -109.698
Base-Backbone interact. energy: -0.634
local terms energy: -150.187543
where:
bonds (distance) C4'-P energy: -34.097
bonds (distance) P-C4' energy: -31.183
flat angles C4'-P-C4' energy: -30.047
flat angles P-C4'-P energy: -24.120
tors. eta vs tors. theta energy: -30.740
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -414.632652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.632652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.233071 (E_RNA)
where:
Base-Base interactions energy: -285.227
where: short stacking energy: -100.965
Base-Backbone interact. energy: -1.191
local terms energy: -128.815578
where:
bonds (distance) C4'-P energy: -31.364
bonds (distance) P-C4' energy: -25.219
flat angles C4'-P-C4' energy: -31.772
flat angles P-C4'-P energy: -14.742
tors. eta vs tors. theta energy: -25.718
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -391.996447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.996447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.165240 (E_RNA)
where:
Base-Base interactions energy: -258.033
where: short stacking energy: -96.599
Base-Backbone interact. energy: 1.002
local terms energy: -135.133895
where:
bonds (distance) C4'-P energy: -32.833
bonds (distance) P-C4' energy: -31.375
flat angles C4'-P-C4' energy: -28.706
flat angles P-C4'-P energy: -14.925
tors. eta vs tors. theta energy: -27.295
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -541.184004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.184004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.683868 (E_RNA)
where:
Base-Base interactions energy: -373.306
where: short stacking energy: -146.174
Base-Backbone interact. energy: -0.414
local terms energy: -167.963791
where:
bonds (distance) C4'-P energy: -32.955
bonds (distance) P-C4' energy: -34.290
flat angles C4'-P-C4' energy: -38.660
flat angles P-C4'-P energy: -24.656
tors. eta vs tors. theta energy: -37.402
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: 142
Temperature: 0.950000
Total energy: -523.744894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.744894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.536105 (E_RNA)
where:
Base-Base interactions energy: -361.437
where: short stacking energy: -143.723
Base-Backbone interact. energy: -1.125
local terms energy: -161.973821
where:
bonds (distance) C4'-P energy: -33.966
bonds (distance) P-C4' energy: -28.958
flat angles C4'-P-C4' energy: -38.898
flat angles P-C4'-P energy: -24.786
tors. eta vs tors. theta energy: -35.366
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: 3, replica: 4
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -503.078141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.078141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.430917 (E_RNA)
where:
Base-Base interactions energy: -346.613
where: short stacking energy: -137.580
Base-Backbone interact. energy: -1.713
local terms energy: -155.104565
where:
bonds (distance) C4'-P energy: -30.410
bonds (distance) P-C4' energy: -32.606
flat angles C4'-P-C4' energy: -32.641
flat angles P-C4'-P energy: -21.521
tors. eta vs tors. theta energy: -37.926
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: 5
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -525.622881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.622881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.749307 (E_RNA)
where:
Base-Base interactions energy: -375.703
where: short stacking energy: -145.677
Base-Backbone interact. energy: 0.155
local terms energy: -150.201391
where:
bonds (distance) C4'-P energy: -18.151
bonds (distance) P-C4' energy: -32.243
flat angles C4'-P-C4' energy: -34.859
flat angles P-C4'-P energy: -26.256
tors. eta vs tors. theta energy: -38.694
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -475.704621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.704621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.049625 (E_RNA)
where:
Base-Base interactions energy: -321.310
where: short stacking energy: -128.210
Base-Backbone interact. energy: -0.435
local terms energy: -155.304358
where:
bonds (distance) C4'-P energy: -33.199
bonds (distance) P-C4' energy: -28.374
flat angles C4'-P-C4' energy: -34.318
flat angles P-C4'-P energy: -24.321
tors. eta vs tors. theta energy: -35.092
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: 6, replica: 3
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -479.638799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.638799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.738870 (E_RNA)
where:
Base-Base interactions energy: -329.946
where: short stacking energy: -139.002
Base-Backbone interact. energy: -0.180
local terms energy: -150.613031
where:
bonds (distance) C4'-P energy: -25.625
bonds (distance) P-C4' energy: -27.873
flat angles C4'-P-C4' energy: -36.007
flat angles P-C4'-P energy: -24.165
tors. eta vs tors. theta energy: -36.944
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -427.039591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.039591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.963643 (E_RNA)
where:
Base-Base interactions energy: -269.336
where: short stacking energy: -107.805
Base-Backbone interact. energy: -0.140
local terms energy: -158.487912
where:
bonds (distance) C4'-P energy: -33.811
bonds (distance) P-C4' energy: -31.535
flat angles C4'-P-C4' energy: -31.707
flat angles P-C4'-P energy: -29.747
tors. eta vs tors. theta energy: -31.687
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: 7
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -433.045430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.045430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.567070 (E_RNA)
where:
Base-Base interactions energy: -288.003
where: short stacking energy: -121.357
Base-Backbone interact. energy: 1.449
local terms energy: -147.012283
where:
bonds (distance) C4'-P energy: -30.237
bonds (distance) P-C4' energy: -34.907
flat angles C4'-P-C4' energy: -29.589
flat angles P-C4'-P energy: -19.194
tors. eta vs tors. theta energy: -33.085
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -395.897317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.897317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.276331 (E_RNA)
where:
Base-Base interactions energy: -273.159
where: short stacking energy: -109.681
Base-Backbone interact. energy: -0.393
local terms energy: -123.724715
where:
bonds (distance) C4'-P energy: -22.656
bonds (distance) P-C4' energy: -27.161
flat angles C4'-P-C4' energy: -30.466
flat angles P-C4'-P energy: -14.779
tors. eta vs tors. theta energy: -28.664
Dist. restrs. and SS energy: 1.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -416.609763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.609763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.709990 (E_RNA)
where:
Base-Base interactions energy: -299.965
where: short stacking energy: -114.084
Base-Backbone interact. energy: -1.316
local terms energy: -116.429099
where:
bonds (distance) C4'-P energy: -17.792
bonds (distance) P-C4' energy: -26.664
flat angles C4'-P-C4' energy: -24.328
flat angles P-C4'-P energy: -22.582
tors. eta vs tors. theta energy: -25.063
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: 1, replica: 8
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -525.196048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.196048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.427752 (E_RNA)
where:
Base-Base interactions energy: -358.187
where: short stacking energy: -141.378
Base-Backbone interact. energy: -1.547
local terms energy: -165.694592
where:
bonds (distance) C4'-P energy: -33.309
bonds (distance) P-C4' energy: -33.980
flat angles C4'-P-C4' energy: -35.998
flat angles P-C4'-P energy: -27.797
tors. eta vs tors. theta energy: -34.611
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: 143
Temperature: 0.950000
Total energy: -541.438355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.438355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.430049 (E_RNA)
where:
Base-Base interactions energy: -379.632
where: short stacking energy: -142.972
Base-Backbone interact. energy: -0.082
local terms energy: -162.716105
where:
bonds (distance) C4'-P energy: -29.641
bonds (distance) P-C4' energy: -37.662
flat angles C4'-P-C4' energy: -34.267
flat angles P-C4'-P energy: -24.118
tors. eta vs tors. theta energy: -37.027
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: 4
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -513.801137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.801137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.846491 (E_RNA)
where:
Base-Base interactions energy: -356.701
where: short stacking energy: -139.887
Base-Backbone interact. energy: -1.386
local terms energy: -155.759359
where:
bonds (distance) C4'-P energy: -22.969
bonds (distance) P-C4' energy: -38.416
flat angles C4'-P-C4' energy: -30.487
flat angles P-C4'-P energy: -24.124
tors. eta vs tors. theta energy: -39.763
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -516.025380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.025380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.333732 (E_RNA)
where:
Base-Base interactions energy: -355.026
where: short stacking energy: -143.177
Base-Backbone interact. energy: -2.118
local terms energy: -159.189886
where:
bonds (distance) C4'-P energy: -26.251
bonds (distance) P-C4' energy: -33.221
flat angles C4'-P-C4' energy: -38.019
flat angles P-C4'-P energy: -20.763
tors. eta vs tors. theta energy: -40.936
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -491.710037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.710037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.484402 (E_RNA)
where:
Base-Base interactions energy: -345.789
where: short stacking energy: -139.157
Base-Backbone interact. energy: 1.466
local terms energy: -148.161713
where:
bonds (distance) C4'-P energy: -30.285
bonds (distance) P-C4' energy: -23.624
flat angles C4'-P-C4' energy: -34.054
flat angles P-C4'-P energy: -19.306
tors. eta vs tors. theta energy: -40.892
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -484.282258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.282258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.089241 (E_RNA)
where:
Base-Base interactions energy: -331.615
where: short stacking energy: -139.386
Base-Backbone interact. energy: 0.448
local terms energy: -153.922662
where:
bonds (distance) C4'-P energy: -29.482
bonds (distance) P-C4' energy: -26.825
flat angles C4'-P-C4' energy: -32.502
flat angles P-C4'-P energy: -21.068
tors. eta vs tors. theta energy: -44.045
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -423.579660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.579660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.775556 (E_RNA)
where:
Base-Base interactions energy: -286.132
where: short stacking energy: -119.123
Base-Backbone interact. energy: 0.529
local terms energy: -138.172405
where:
bonds (distance) C4'-P energy: -31.499
bonds (distance) P-C4' energy: -26.702
flat angles C4'-P-C4' energy: -31.737
flat angles P-C4'-P energy: -15.802
tors. eta vs tors. theta energy: -32.433
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -432.133645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.133645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.364151 (E_RNA)
where:
Base-Base interactions energy: -306.902
where: short stacking energy: -123.335
Base-Backbone interact. energy: -0.333
local terms energy: -125.129172
where:
bonds (distance) C4'-P energy: -29.130
bonds (distance) P-C4' energy: -19.824
flat angles C4'-P-C4' energy: -29.480
flat angles P-C4'-P energy: -12.907
tors. eta vs tors. theta energy: -33.788
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: 9, replica: 7
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -423.609346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.609346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.438741 (E_RNA)
where:
Base-Base interactions energy: -288.832
where: short stacking energy: -113.865
Base-Backbone interact. energy: -0.567
local terms energy: -135.039857
where:
bonds (distance) C4'-P energy: -23.050
bonds (distance) P-C4' energy: -31.244
flat angles C4'-P-C4' energy: -33.515
flat angles P-C4'-P energy: -17.584
tors. eta vs tors. theta energy: -29.647
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -416.906906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.906906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.167168 (E_RNA)
where:
Base-Base interactions energy: -276.489
where: short stacking energy: -110.275
Base-Backbone interact. energy: -0.286
local terms energy: -141.391881
where:
bonds (distance) C4'-P energy: -29.966
bonds (distance) P-C4' energy: -30.970
flat angles C4'-P-C4' energy: -25.530
flat angles P-C4'-P energy: -19.823
tors. eta vs tors. theta energy: -35.104
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: 1, replica: 9
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -555.895926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.895926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.348812 (E_RNA)
where:
Base-Base interactions energy: -387.723
where: short stacking energy: -148.887
Base-Backbone interact. energy: -0.230
local terms energy: -168.395083
where:
bonds (distance) C4'-P energy: -34.126
bonds (distance) P-C4' energy: -35.691
flat angles C4'-P-C4' energy: -33.160
flat angles P-C4'-P energy: -25.714
tors. eta vs tors. theta energy: -39.704
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -531.994901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.994901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.554031 (E_RNA)
where:
Base-Base interactions energy: -374.789
where: short stacking energy: -133.279
Base-Backbone interact. energy: -0.602
local terms energy: -157.163568
where:
bonds (distance) C4'-P energy: -30.725
bonds (distance) P-C4' energy: -34.786
flat angles C4'-P-C4' energy: -34.995
flat angles P-C4'-P energy: -19.278
tors. eta vs tors. theta energy: -37.379
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -529.030207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.030207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.650204 (E_RNA)
where:
Base-Base interactions energy: -359.374
where: short stacking energy: -139.147
Base-Backbone interact. energy: -0.107
local terms energy: -170.168993
where:
bonds (distance) C4'-P energy: -35.668
bonds (distance) P-C4' energy: -33.216
flat angles C4'-P-C4' energy: -39.329
flat angles P-C4'-P energy: -19.205
tors. eta vs tors. theta energy: -42.751
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: 4, replica: 4
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -505.418531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.418531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.126148 (E_RNA)
where:
Base-Base interactions energy: -342.303
where: short stacking energy: -144.981
Base-Backbone interact. energy: 0.134
local terms energy: -163.957029
where:
bonds (distance) C4'-P energy: -32.589
bonds (distance) P-C4' energy: -34.141
flat angles C4'-P-C4' energy: -32.594
flat angles P-C4'-P energy: -21.574
tors. eta vs tors. theta energy: -43.059
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: 5, replica: 3
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -488.304617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.304617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.545705 (E_RNA)
where:
Base-Base interactions energy: -335.914
where: short stacking energy: -141.210
Base-Backbone interact. energy: 0.560
local terms energy: -153.191452
where:
bonds (distance) C4'-P energy: -24.354
bonds (distance) P-C4' energy: -33.609
flat angles C4'-P-C4' energy: -33.121
flat angles P-C4'-P energy: -24.726
tors. eta vs tors. theta energy: -37.381
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -461.998754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.998754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.257710 (E_RNA)
where:
Base-Base interactions energy: -323.731
where: short stacking energy: -131.424
Base-Backbone interact. energy: -1.731
local terms energy: -136.795673
where:
bonds (distance) C4'-P energy: -27.367
bonds (distance) P-C4' energy: -21.720
flat angles C4'-P-C4' energy: -29.868
flat angles P-C4'-P energy: -21.503
tors. eta vs tors. theta energy: -36.337
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -428.933615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.933615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.265073 (E_RNA)
where:
Base-Base interactions energy: -286.849
where: short stacking energy: -112.340
Base-Backbone interact. energy: -1.011
local terms energy: -141.405087
where:
bonds (distance) C4'-P energy: -28.175
bonds (distance) P-C4' energy: -28.378
flat angles C4'-P-C4' energy: -33.707
flat angles P-C4'-P energy: -23.089
tors. eta vs tors. theta energy: -28.056
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: 8, replica: 1
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -435.997744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.997744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.131861 (E_RNA)
where:
Base-Base interactions energy: -295.424
where: short stacking energy: -118.748
Base-Backbone interact. energy: -0.768
local terms energy: -139.939712
where:
bonds (distance) C4'-P energy: -22.962
bonds (distance) P-C4' energy: -36.201
flat angles C4'-P-C4' energy: -24.242
flat angles P-C4'-P energy: -24.262
tors. eta vs tors. theta energy: -32.273
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: 9, replica: 7
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -423.608281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.608281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.067778 (E_RNA)
where:
Base-Base interactions energy: -291.826
where: short stacking energy: -115.047
Base-Backbone interact. energy: -1.344
local terms energy: -130.897495
where:
bonds (distance) C4'-P energy: -28.746
bonds (distance) P-C4' energy: -28.251
flat angles C4'-P-C4' energy: -25.795
flat angles P-C4'-P energy: -15.541
tors. eta vs tors. theta energy: -32.564
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: 10
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -403.842245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.842245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.529347 (E_RNA)
where:
Base-Base interactions energy: -288.749
where: short stacking energy: -110.389
Base-Backbone interact. energy: 0.089
local terms energy: -115.869385
where:
bonds (distance) C4'-P energy: -21.277
bonds (distance) P-C4' energy: -28.333
flat angles C4'-P-C4' energy: -22.938
flat angles P-C4'-P energy: -19.618
tors. eta vs tors. theta energy: -23.704
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: 1, replica: 9
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -538.011027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.011027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.047064 (E_RNA)
where:
Base-Base interactions energy: -382.314
where: short stacking energy: -154.526
Base-Backbone interact. energy: -0.864
local terms energy: -154.869498
where:
bonds (distance) C4'-P energy: -27.412
bonds (distance) P-C4' energy: -32.881
flat angles C4'-P-C4' energy: -34.069
flat angles P-C4'-P energy: -20.565
tors. eta vs tors. theta energy: -39.944
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -539.541905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.541905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.041298 (E_RNA)
where:
Base-Base interactions energy: -392.016
where: short stacking energy: -151.413
Base-Backbone interact. energy: -0.625
local terms energy: -147.400661
where:
bonds (distance) C4'-P energy: -24.696
bonds (distance) P-C4' energy: -20.643
flat angles C4'-P-C4' energy: -35.990
flat angles P-C4'-P energy: -25.895
tors. eta vs tors. theta energy: -40.177
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: 8
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -516.538840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.538840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.782837 (E_RNA)
where:
Base-Base interactions energy: -357.014
where: short stacking energy: -150.435
Base-Backbone interact. energy: -0.773
local terms energy: -158.996309
where:
bonds (distance) C4'-P energy: -34.637
bonds (distance) P-C4' energy: -28.417
flat angles C4'-P-C4' energy: -29.431
flat angles P-C4'-P energy: -22.360
tors. eta vs tors. theta energy: -44.151
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -501.885832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.885832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.821596 (E_RNA)
where:
Base-Base interactions energy: -345.746
where: short stacking energy: -139.124
Base-Backbone interact. energy: -0.798
local terms energy: -156.277372
where:
bonds (distance) C4'-P energy: -27.566
bonds (distance) P-C4' energy: -31.225
flat angles C4'-P-C4' energy: -35.760
flat angles P-C4'-P energy: -24.021
tors. eta vs tors. theta energy: -37.706
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: 3
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -475.231936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.231936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.872984 (E_RNA)
where:
Base-Base interactions energy: -326.102
where: short stacking energy: -139.103
Base-Backbone interact. energy: -0.753
local terms energy: -149.017977
where:
bonds (distance) C4'-P energy: -30.521
bonds (distance) P-C4' energy: -29.567
flat angles C4'-P-C4' energy: -26.375
flat angles P-C4'-P energy: -22.212
tors. eta vs tors. theta energy: -40.343
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: 6, replica: 2
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -468.651635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.651635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.130725 (E_RNA)
where:
Base-Base interactions energy: -325.779
where: short stacking energy: -124.530
Base-Backbone interact. energy: -0.040
local terms energy: -143.311822
where:
bonds (distance) C4'-P energy: -25.888
bonds (distance) P-C4' energy: -29.115
flat angles C4'-P-C4' energy: -33.758
flat angles P-C4'-P energy: -21.269
tors. eta vs tors. theta energy: -33.281
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -417.033261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.033261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.222279 (E_RNA)
where:
Base-Base interactions energy: -270.171
where: short stacking energy: -113.551
Base-Backbone interact. energy: -1.286
local terms energy: -145.765655
where:
bonds (distance) C4'-P energy: -22.398
bonds (distance) P-C4' energy: -32.825
flat angles C4'-P-C4' energy: -34.319
flat angles P-C4'-P energy: -22.710
tors. eta vs tors. theta energy: -33.514
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: 8, replica: 1
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -432.068504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.068504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.499501 (E_RNA)
where:
Base-Base interactions energy: -290.045
where: short stacking energy: -110.630
Base-Backbone interact. energy: -0.415
local terms energy: -142.039530
where:
bonds (distance) C4'-P energy: -27.554
bonds (distance) P-C4' energy: -31.626
flat angles C4'-P-C4' energy: -31.053
flat angles P-C4'-P energy: -21.823
tors. eta vs tors. theta energy: -29.984
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: 7
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -429.872171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.872171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.937463 (E_RNA)
where:
Base-Base interactions energy: -298.559
where: short stacking energy: -105.842
Base-Backbone interact. energy: -0.474
local terms energy: -130.904450
where:
bonds (distance) C4'-P energy: -29.982
bonds (distance) P-C4' energy: -22.403
flat angles C4'-P-C4' energy: -37.888
flat angles P-C4'-P energy: -14.157
tors. eta vs tors. theta energy: -26.474
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: 10, replica: 10
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -418.791547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.791547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.981684 (E_RNA)
where:
Base-Base interactions energy: -283.300
where: short stacking energy: -118.219
Base-Backbone interact. energy: 5.392
local terms energy: -141.074352
where:
bonds (distance) C4'-P energy: -31.374
bonds (distance) P-C4' energy: -30.977
flat angles C4'-P-C4' energy: -30.855
flat angles P-C4'-P energy: -14.344
tors. eta vs tors. theta energy: -33.525
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: 1, replica: 5
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -557.176996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.176996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.466599 (E_RNA)
where:
Base-Base interactions energy: -399.624
where: short stacking energy: -152.308
Base-Backbone interact. energy: -0.329
local terms energy: -157.514006
where:
bonds (distance) C4'-P energy: -31.581
bonds (distance) P-C4' energy: -31.531
flat angles C4'-P-C4' energy: -30.559
flat angles P-C4'-P energy: -24.377
tors. eta vs tors. theta energy: -39.466
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -535.604554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.604554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.972276 (E_RNA)
where:
Base-Base interactions energy: -363.661
where: short stacking energy: -137.747
Base-Backbone interact. energy: -0.515
local terms energy: -171.796198
where:
bonds (distance) C4'-P energy: -31.011
bonds (distance) P-C4' energy: -35.763
flat angles C4'-P-C4' energy: -41.529
flat angles P-C4'-P energy: -22.592
tors. eta vs tors. theta energy: -40.901
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -521.332036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.332036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.553652 (E_RNA)
where:
Base-Base interactions energy: -365.069
where: short stacking energy: -146.818
Base-Backbone interact. energy: -0.408
local terms energy: -156.077312
where:
bonds (distance) C4'-P energy: -29.818
bonds (distance) P-C4' energy: -32.218
flat angles C4'-P-C4' energy: -34.230
flat angles P-C4'-P energy: -21.709
tors. eta vs tors. theta energy: -38.103
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -514.554710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.554710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.970979 (E_RNA)
where:
Base-Base interactions energy: -366.511
where: short stacking energy: -150.623
Base-Backbone interact. energy: 0.446
local terms energy: -148.906423
where:
bonds (distance) C4'-P energy: -26.583
bonds (distance) P-C4' energy: -30.711
flat angles C4'-P-C4' energy: -34.014
flat angles P-C4'-P energy: -18.316
tors. eta vs tors. theta energy: -39.282
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -498.559688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.559688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.801050 (E_RNA)
where:
Base-Base interactions energy: -334.486
where: short stacking energy: -138.225
Base-Backbone interact. energy: -1.773
local terms energy: -162.541783
where:
bonds (distance) C4'-P energy: -27.320
bonds (distance) P-C4' energy: -35.010
flat angles C4'-P-C4' energy: -40.233
flat angles P-C4'-P energy: -19.135
tors. eta vs tors. theta energy: -40.844
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -491.666195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.666195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.979055 (E_RNA)
where:
Base-Base interactions energy: -340.170
where: short stacking energy: -146.138
Base-Backbone interact. energy: -0.021
local terms energy: -151.788259
where:
bonds (distance) C4'-P energy: -23.619
bonds (distance) P-C4' energy: -31.609
flat angles C4'-P-C4' energy: -35.291
flat angles P-C4'-P energy: -21.411
tors. eta vs tors. theta energy: -39.859
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: 7, replica: 1
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -437.774344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.774344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.966000 (E_RNA)
where:
Base-Base interactions energy: -296.248
where: short stacking energy: -127.014
Base-Backbone interact. energy: -0.033
local terms energy: -141.685123
where:
bonds (distance) C4'-P energy: -24.324
bonds (distance) P-C4' energy: -25.721
flat angles C4'-P-C4' energy: -35.428
flat angles P-C4'-P energy: -17.854
tors. eta vs tors. theta energy: -38.358
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -418.623713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.623713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.007390 (E_RNA)
where:
Base-Base interactions energy: -301.685
where: short stacking energy: -112.486
Base-Backbone interact. energy: -0.994
local terms energy: -116.328630
where:
bonds (distance) C4'-P energy: -24.480
bonds (distance) P-C4' energy: -23.167
flat angles C4'-P-C4' energy: -35.883
flat angles P-C4'-P energy: -14.411
tors. eta vs tors. theta energy: -18.387
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -418.447719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.447719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.974673 (E_RNA)
where:
Base-Base interactions energy: -288.899
where: short stacking energy: -114.268
Base-Backbone interact. energy: -1.178
local terms energy: -128.897595
where:
bonds (distance) C4'-P energy: -28.832
bonds (distance) P-C4' energy: -30.437
flat angles C4'-P-C4' energy: -32.576
flat angles P-C4'-P energy: -14.806
tors. eta vs tors. theta energy: -22.247
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: 7
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -402.398007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.398007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.729749 (E_RNA)
where:
Base-Base interactions energy: -289.084
where: short stacking energy: -109.404
Base-Backbone interact. energy: -0.102
local terms energy: -113.544666
where:
bonds (distance) C4'-P energy: -28.988
bonds (distance) P-C4' energy: -23.777
flat angles C4'-P-C4' energy: -20.031
flat angles P-C4'-P energy: -9.350
tors. eta vs tors. theta energy: -31.399
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: 1, replica: 5
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -548.175682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.175682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.342287 (E_RNA)
where:
Base-Base interactions energy: -386.824
where: short stacking energy: -154.314
Base-Backbone interact. energy: -1.546
local terms energy: -159.972276
where:
bonds (distance) C4'-P energy: -29.188
bonds (distance) P-C4' energy: -31.193
flat angles C4'-P-C4' energy: -34.909
flat angles P-C4'-P energy: -22.073
tors. eta vs tors. theta energy: -42.609
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: 2, replica: 9
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -554.942109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.942109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.070890 (E_RNA)
where:
Base-Base interactions energy: -399.448
where: short stacking energy: -155.579
Base-Backbone interact. energy: 1.722
local terms energy: -157.345061
where:
bonds (distance) C4'-P energy: -23.444
bonds (distance) P-C4' energy: -39.642
flat angles C4'-P-C4' energy: -28.299
flat angles P-C4'-P energy: -24.960
tors. eta vs tors. theta energy: -41.000
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: 4
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -505.517374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.517374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.684079 (E_RNA)
where:
Base-Base interactions energy: -336.236
where: short stacking energy: -134.230
Base-Backbone interact. energy: -2.748
local terms energy: -166.700043
where:
bonds (distance) C4'-P energy: -26.739
bonds (distance) P-C4' energy: -42.163
flat angles C4'-P-C4' energy: -31.929
flat angles P-C4'-P energy: -24.784
tors. eta vs tors. theta energy: -41.085
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: 4, replica: 8
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -506.250636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.250636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.498307 (E_RNA)
where:
Base-Base interactions energy: -355.323
where: short stacking energy: -157.727
Base-Backbone interact. energy: -0.890
local terms energy: -150.285036
where:
bonds (distance) C4'-P energy: -17.487
bonds (distance) P-C4' energy: -33.420
flat angles C4'-P-C4' energy: -32.144
flat angles P-C4'-P energy: -23.923
tors. eta vs tors. theta energy: -43.312
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -492.376750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.376750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.986467 (E_RNA)
where:
Base-Base interactions energy: -337.488
where: short stacking energy: -130.879
Base-Backbone interact. energy: 1.063
local terms energy: -156.561219
where:
bonds (distance) C4'-P energy: -31.151
bonds (distance) P-C4' energy: -28.737
flat angles C4'-P-C4' energy: -36.147
flat angles P-C4'-P energy: -24.802
tors. eta vs tors. theta energy: -35.725
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -471.491888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.491888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.890461 (E_RNA)
where:
Base-Base interactions energy: -320.776
where: short stacking energy: -130.225
Base-Backbone interact. energy: -0.483
local terms energy: -150.630995
where:
bonds (distance) C4'-P energy: -33.534
bonds (distance) P-C4' energy: -33.953
flat angles C4'-P-C4' energy: -21.112
flat angles P-C4'-P energy: -25.390
tors. eta vs tors. theta energy: -36.641
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -457.334738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.334738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.757324 (E_RNA)
where:
Base-Base interactions energy: -314.996
where: short stacking energy: -134.711
Base-Backbone interact. energy: -0.889
local terms energy: -141.873183
where:
bonds (distance) C4'-P energy: -28.493
bonds (distance) P-C4' energy: -27.071
flat angles C4'-P-C4' energy: -29.693
flat angles P-C4'-P energy: -21.516
tors. eta vs tors. theta energy: -35.101
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -439.940755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.940755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.553558 (E_RNA)
where:
Base-Base interactions energy: -308.366
where: short stacking energy: -120.533
Base-Backbone interact. energy: -1.097
local terms energy: -132.090687
where:
bonds (distance) C4'-P energy: -23.382
bonds (distance) P-C4' energy: -38.858
flat angles C4'-P-C4' energy: -29.367
flat angles P-C4'-P energy: -16.086
tors. eta vs tors. theta energy: -24.397
Dist. restrs. and SS energy: 1.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -407.970882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.970882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.601031 (E_RNA)
where:
Base-Base interactions energy: -273.137
where: short stacking energy: -104.328
Base-Backbone interact. energy: -0.646
local terms energy: -134.818478
where:
bonds (distance) C4'-P energy: -29.107
bonds (distance) P-C4' energy: -27.858
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -17.772
tors. eta vs tors. theta energy: -29.245
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -407.330625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.330625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.520306 (E_RNA)
where:
Base-Base interactions energy: -298.910
where: short stacking energy: -106.087
Base-Backbone interact. energy: -0.517
local terms energy: -108.092485
where:
bonds (distance) C4'-P energy: -17.629
bonds (distance) P-C4' energy: -28.971
flat angles C4'-P-C4' energy: -26.782
flat angles P-C4'-P energy: -9.741
tors. eta vs tors. theta energy: -24.970
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: 1, replica: 9
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -555.144694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.144694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.442807 (E_RNA)
where:
Base-Base interactions energy: -395.857
where: short stacking energy: -151.573
Base-Backbone interact. energy: -0.101
local terms energy: -159.485157
where:
bonds (distance) C4'-P energy: -33.001
bonds (distance) P-C4' energy: -37.857
flat angles C4'-P-C4' energy: -33.795
flat angles P-C4'-P energy: -15.476
tors. eta vs tors. theta energy: -39.356
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: 5
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -532.820691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.820691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.477743 (E_RNA)
where:
Base-Base interactions energy: -370.233
where: short stacking energy: -155.384
Base-Backbone interact. energy: -1.008
local terms energy: -162.237175
where:
bonds (distance) C4'-P energy: -31.479
bonds (distance) P-C4' energy: -35.018
flat angles C4'-P-C4' energy: -35.362
flat angles P-C4'-P energy: -19.120
tors. eta vs tors. theta energy: -41.259
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: 4
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -525.437521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.437521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.764333 (E_RNA)
where:
Base-Base interactions energy: -361.927
where: short stacking energy: -149.469
Base-Backbone interact. energy: -1.877
local terms energy: -161.960535
where:
bonds (distance) C4'-P energy: -26.155
bonds (distance) P-C4' energy: -32.604
flat angles C4'-P-C4' energy: -34.391
flat angles P-C4'-P energy: -24.577
tors. eta vs tors. theta energy: -44.234
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: 8
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -494.211520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.211520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.757263 (E_RNA)
where:
Base-Base interactions energy: -330.884
where: short stacking energy: -145.168
Base-Backbone interact. energy: -1.514
local terms energy: -162.359883
where:
bonds (distance) C4'-P energy: -30.343
bonds (distance) P-C4' energy: -35.709
flat angles C4'-P-C4' energy: -29.917
flat angles P-C4'-P energy: -28.230
tors. eta vs tors. theta energy: -38.162
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: 2
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -479.818170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.818170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.290221 (E_RNA)
where:
Base-Base interactions energy: -329.058
where: short stacking energy: -134.402
Base-Backbone interact. energy: -0.711
local terms energy: -150.520735
where:
bonds (distance) C4'-P energy: -26.844
bonds (distance) P-C4' energy: -24.779
flat angles C4'-P-C4' energy: -30.919
flat angles P-C4'-P energy: -24.438
tors. eta vs tors. theta energy: -43.541
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -471.797740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.797740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.559418 (E_RNA)
where:
Base-Base interactions energy: -325.427
where: short stacking energy: -133.919
Base-Backbone interact. energy: 1.883
local terms energy: -149.015439
where:
bonds (distance) C4'-P energy: -36.417
bonds (distance) P-C4' energy: -33.968
flat angles C4'-P-C4' energy: -26.871
flat angles P-C4'-P energy: -11.440
tors. eta vs tors. theta energy: -40.320
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -469.977889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.977889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.509651 (E_RNA)
where:
Base-Base interactions energy: -335.966
where: short stacking energy: -141.144
Base-Backbone interact. energy: 0.860
local terms energy: -135.403245
where:
bonds (distance) C4'-P energy: -21.915
bonds (distance) P-C4' energy: -24.412
flat angles C4'-P-C4' energy: -35.700
flat angles P-C4'-P energy: -26.094
tors. eta vs tors. theta energy: -27.283
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: 8, replica: 1
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -428.096616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.096616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.388840 (E_RNA)
where:
Base-Base interactions energy: -295.884
where: short stacking energy: -108.899
Base-Backbone interact. energy: -0.414
local terms energy: -132.090289
where:
bonds (distance) C4'-P energy: -20.942
bonds (distance) P-C4' energy: -27.237
flat angles C4'-P-C4' energy: -34.856
flat angles P-C4'-P energy: -20.592
tors. eta vs tors. theta energy: -28.463
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: 9, replica: 7
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -426.962221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.962221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.233252 (E_RNA)
where:
Base-Base interactions energy: -297.481
where: short stacking energy: -124.198
Base-Backbone interact. energy: -0.251
local terms energy: -129.500465
where:
bonds (distance) C4'-P energy: -25.843
bonds (distance) P-C4' energy: -28.552
flat angles C4'-P-C4' energy: -31.854
flat angles P-C4'-P energy: -8.677
tors. eta vs tors. theta energy: -34.575
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -373.257890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.257890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.252182 (E_RNA)
where:
Base-Base interactions energy: -252.361
where: short stacking energy: -89.406
Base-Backbone interact. energy: 2.168
local terms energy: -124.059133
where:
bonds (distance) C4'-P energy: -26.485
bonds (distance) P-C4' energy: -30.094
flat angles C4'-P-C4' energy: -31.324
flat angles P-C4'-P energy: -16.115
tors. eta vs tors. theta energy: -20.042
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: 1, replica: 9
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -543.702200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.702200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.996461 (E_RNA)
where:
Base-Base interactions energy: -373.558
where: short stacking energy: -159.996
Base-Backbone interact. energy: 2.338
local terms energy: -172.776438
where:
bonds (distance) C4'-P energy: -37.296
bonds (distance) P-C4' energy: -29.540
flat angles C4'-P-C4' energy: -38.276
flat angles P-C4'-P energy: -24.879
tors. eta vs tors. theta energy: -42.785
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: 2, replica: 4
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -519.193833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.193833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.728695 (E_RNA)
where:
Base-Base interactions energy: -363.277
where: short stacking energy: -154.509
Base-Backbone interact. energy: -0.919
local terms energy: -155.532668
where:
bonds (distance) C4'-P energy: -28.114
bonds (distance) P-C4' energy: -27.079
flat angles C4'-P-C4' energy: -40.863
flat angles P-C4'-P energy: -20.101
tors. eta vs tors. theta energy: -39.376
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: 5
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -536.976217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.976217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.308877 (E_RNA)
where:
Base-Base interactions energy: -386.327
where: short stacking energy: -155.196
Base-Backbone interact. energy: -1.153
local terms energy: -149.829373
where:
bonds (distance) C4'-P energy: -28.280
bonds (distance) P-C4' energy: -25.565
flat angles C4'-P-C4' energy: -32.615
flat angles P-C4'-P energy: -23.743
tors. eta vs tors. theta energy: -39.626
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: 2
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -502.124122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.124122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.679399 (E_RNA)
where:
Base-Base interactions energy: -344.066
where: short stacking energy: -133.938
Base-Backbone interact. energy: -0.728
local terms energy: -157.885630
where:
bonds (distance) C4'-P energy: -31.322
bonds (distance) P-C4' energy: -33.339
flat angles C4'-P-C4' energy: -33.233
flat angles P-C4'-P energy: -17.788
tors. eta vs tors. theta energy: -42.204
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -480.740683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.740683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.613506 (E_RNA)
where:
Base-Base interactions energy: -328.321
where: short stacking energy: -132.870
Base-Backbone interact. energy: -0.737
local terms energy: -152.554814
where:
bonds (distance) C4'-P energy: -28.357
bonds (distance) P-C4' energy: -29.724
flat angles C4'-P-C4' energy: -34.688
flat angles P-C4'-P energy: -21.844
tors. eta vs tors. theta energy: -37.941
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -502.110025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.110025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.713096 (E_RNA)
where:
Base-Base interactions energy: -357.177
where: short stacking energy: -129.343
Base-Backbone interact. energy: -0.730
local terms energy: -144.806707
where:
bonds (distance) C4'-P energy: -33.539
bonds (distance) P-C4' energy: -27.003
flat angles C4'-P-C4' energy: -33.108
flat angles P-C4'-P energy: -20.070
tors. eta vs tors. theta energy: -31.085
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: 3
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -447.320948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.320948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.672665 (E_RNA)
where:
Base-Base interactions energy: -305.765
where: short stacking energy: -119.717
Base-Backbone interact. energy: 1.005
local terms energy: -143.911968
where:
bonds (distance) C4'-P energy: -34.856
bonds (distance) P-C4' energy: -32.163
flat angles C4'-P-C4' energy: -26.660
flat angles P-C4'-P energy: -20.667
tors. eta vs tors. theta energy: -29.566
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: 7
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -433.918910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.918910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.043686 (E_RNA)
where:
Base-Base interactions energy: -300.078
where: short stacking energy: -116.751
Base-Backbone interact. energy: -0.121
local terms energy: -134.844458
where:
bonds (distance) C4'-P energy: -25.537
bonds (distance) P-C4' energy: -34.167
flat angles C4'-P-C4' energy: -24.966
flat angles P-C4'-P energy: -20.979
tors. eta vs tors. theta energy: -29.196
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: 1
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -407.137758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.137758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.183067 (E_RNA)
where:
Base-Base interactions energy: -279.214
where: short stacking energy: -110.915
Base-Backbone interact. energy: 0.183
local terms energy: -128.151440
where:
bonds (distance) C4'-P energy: -24.642
bonds (distance) P-C4' energy: -29.739
flat angles C4'-P-C4' energy: -26.205
flat angles P-C4'-P energy: -13.170
tors. eta vs tors. theta energy: -34.395
Dist. restrs. and SS energy: 0.045 (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: 6
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -406.185263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.185263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.703199 (E_RNA)
where:
Base-Base interactions energy: -271.400
where: short stacking energy: -108.424
Base-Backbone interact. energy: 4.852
local terms energy: -141.154751
where:
bonds (distance) C4'-P energy: -27.957
bonds (distance) P-C4' energy: -30.098
flat angles C4'-P-C4' energy: -33.368
flat angles P-C4'-P energy: -20.320
tors. eta vs tors. theta energy: -29.411
Dist. restrs. and SS energy: 1.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -553.362013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.362013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.067316 (E_RNA)
where:
Base-Base interactions energy: -391.303
where: short stacking energy: -158.736
Base-Backbone interact. energy: 0.001
local terms energy: -162.765062
where:
bonds (distance) C4'-P energy: -28.165
bonds (distance) P-C4' energy: -30.096
flat angles C4'-P-C4' energy: -39.015
flat angles P-C4'-P energy: -19.789
tors. eta vs tors. theta energy: -45.701
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: 4
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -528.260898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.260898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.718136 (E_RNA)
where:
Base-Base interactions energy: -362.161
where: short stacking energy: -150.570
Base-Backbone interact. energy: 1.656
local terms energy: -168.212916
where:
bonds (distance) C4'-P energy: -33.351
bonds (distance) P-C4' energy: -37.927
flat angles C4'-P-C4' energy: -35.453
flat angles P-C4'-P energy: -19.882
tors. eta vs tors. theta energy: -41.601
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: 150
Temperature: 1.000000
Total energy: -544.254933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.254933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.583700 (E_RNA)
where:
Base-Base interactions energy: -389.193
where: short stacking energy: -154.713
Base-Backbone interact. energy: -0.460
local terms energy: -154.930950
where:
bonds (distance) C4'-P energy: -31.585
bonds (distance) P-C4' energy: -36.231
flat angles C4'-P-C4' energy: -35.183
flat angles P-C4'-P energy: -14.935
tors. eta vs tors. theta energy: -36.997
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -490.582017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.582017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.862303 (E_RNA)
where:
Base-Base interactions energy: -321.639
where: short stacking energy: -133.788
Base-Backbone interact. energy: -1.015
local terms energy: -168.208069
where:
bonds (distance) C4'-P energy: -38.994
bonds (distance) P-C4' energy: -32.796
flat angles C4'-P-C4' energy: -35.123
flat angles P-C4'-P energy: -26.934
tors. eta vs tors. theta energy: -34.361
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -502.145367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.145367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.807461 (E_RNA)
where:
Base-Base interactions energy: -354.611
where: short stacking energy: -124.156
Base-Backbone interact. energy: 0.627
local terms energy: -148.823032
where:
bonds (distance) C4'-P energy: -30.355
bonds (distance) P-C4' energy: -28.459
flat angles C4'-P-C4' energy: -33.576
flat angles P-C4'-P energy: -20.738
tors. eta vs tors. theta energy: -35.694
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -469.755330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.755330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.266758 (E_RNA)
where:
Base-Base interactions energy: -323.169
where: short stacking energy: -119.576
Base-Backbone interact. energy: -0.964
local terms energy: -146.133156
where:
bonds (distance) C4'-P energy: -26.651
bonds (distance) P-C4' energy: -36.506
flat angles C4'-P-C4' energy: -35.518
flat angles P-C4'-P energy: -13.928
tors. eta vs tors. theta energy: -33.530
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: 150
Temperature: 1.200000
Total energy: -454.602171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.602171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.699436 (E_RNA)
where:
Base-Base interactions energy: -318.089
where: short stacking energy: -111.660
Base-Backbone interact. energy: -2.450
local terms energy: -134.159819
where:
bonds (distance) C4'-P energy: -32.139
bonds (distance) P-C4' energy: -30.101
flat angles C4'-P-C4' energy: -26.889
flat angles P-C4'-P energy: -20.219
tors. eta vs tors. theta energy: -24.812
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -482.746293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.746293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.189285 (E_RNA)
where:
Base-Base interactions energy: -345.607
where: short stacking energy: -138.599
Base-Backbone interact. energy: -0.196
local terms energy: -137.386589
where:
bonds (distance) C4'-P energy: -22.096
bonds (distance) P-C4' energy: -28.796
flat angles C4'-P-C4' energy: -30.507
flat angles P-C4'-P energy: -17.608
tors. eta vs tors. theta energy: -38.380
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: 6
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -414.803524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.803524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.399015 (E_RNA)
where:
Base-Base interactions energy: -268.254
where: short stacking energy: -107.488
Base-Backbone interact. energy: -0.263
local terms energy: -146.882084
where:
bonds (distance) C4'-P energy: -32.841
bonds (distance) P-C4' energy: -33.391
flat angles C4'-P-C4' energy: -32.914
flat angles P-C4'-P energy: -12.941
tors. eta vs tors. theta energy: -34.795
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -382.537119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.537119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.973679 (E_RNA)
where:
Base-Base interactions energy: -266.601
where: short stacking energy: -103.338
Base-Backbone interact. energy: -0.269
local terms energy: -116.103514
where:
bonds (distance) C4'-P energy: -26.027
bonds (distance) P-C4' energy: -20.052
flat angles C4'-P-C4' energy: -26.811
flat angles P-C4'-P energy: -15.903
tors. eta vs tors. theta energy: -27.310
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -556.995512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.995512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.209703 (E_RNA)
where:
Base-Base interactions energy: -390.152
where: short stacking energy: -156.865
Base-Backbone interact. energy: -0.965
local terms energy: -166.091996
where:
bonds (distance) C4'-P energy: -35.177
bonds (distance) P-C4' energy: -33.366
flat angles C4'-P-C4' energy: -35.311
flat angles P-C4'-P energy: -19.140
tors. eta vs tors. theta energy: -43.098
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -546.015321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.015321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.333975 (E_RNA)
where:
Base-Base interactions energy: -379.986
where: short stacking energy: -154.573
Base-Backbone interact. energy: -0.082
local terms energy: -166.266503
where:
bonds (distance) C4'-P energy: -35.237
bonds (distance) P-C4' energy: -32.102
flat angles C4'-P-C4' energy: -37.366
flat angles P-C4'-P energy: -20.732
tors. eta vs tors. theta energy: -40.830
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -524.704569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.704569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.393005 (E_RNA)
where:
Base-Base interactions energy: -356.071
where: short stacking energy: -141.737
Base-Backbone interact. energy: -1.163
local terms energy: -168.158981
where:
bonds (distance) C4'-P energy: -28.808
bonds (distance) P-C4' energy: -35.245
flat angles C4'-P-C4' energy: -37.610
flat angles P-C4'-P energy: -19.269
tors. eta vs tors. theta energy: -47.226
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: 4, replica: 10
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -516.914808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.914808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.101077 (E_RNA)
where:
Base-Base interactions energy: -364.387
where: short stacking energy: -146.999
Base-Backbone interact. energy: -0.120
local terms energy: -154.594548
where:
bonds (distance) C4'-P energy: -32.201
bonds (distance) P-C4' energy: -26.438
flat angles C4'-P-C4' energy: -34.945
flat angles P-C4'-P energy: -20.112
tors. eta vs tors. theta energy: -40.899
Dist. restrs. and SS energy: 2.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -478.153869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.153869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.476480 (E_RNA)
where:
Base-Base interactions energy: -336.984
where: short stacking energy: -140.810
Base-Backbone interact. energy: -0.931
local terms energy: -141.560802
where:
bonds (distance) C4'-P energy: -26.250
bonds (distance) P-C4' energy: -32.130
flat angles C4'-P-C4' energy: -32.493
flat angles P-C4'-P energy: -17.907
tors. eta vs tors. theta energy: -32.781
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: 6, replica: 8
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -486.955382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.955382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.118503 (E_RNA)
where:
Base-Base interactions energy: -343.906
where: short stacking energy: -145.010
Base-Backbone interact. energy: -0.299
local terms energy: -143.912971
where:
bonds (distance) C4'-P energy: -26.983
bonds (distance) P-C4' energy: -25.354
flat angles C4'-P-C4' energy: -31.733
flat angles P-C4'-P energy: -18.291
tors. eta vs tors. theta energy: -41.551
Dist. restrs. and SS energy: 1.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -444.955201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.955201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.525160 (E_RNA)
where:
Base-Base interactions energy: -302.832
where: short stacking energy: -119.939
Base-Backbone interact. energy: -1.334
local terms energy: -141.358583
where:
bonds (distance) C4'-P energy: -28.873
bonds (distance) P-C4' energy: -25.813
flat angles C4'-P-C4' energy: -34.828
flat angles P-C4'-P energy: -14.348
tors. eta vs tors. theta energy: -37.496
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -438.825912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.825912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.555111 (E_RNA)
where:
Base-Base interactions energy: -296.681
where: short stacking energy: -117.145
Base-Backbone interact. energy: -0.967
local terms energy: -141.906736
where:
bonds (distance) C4'-P energy: -29.405
bonds (distance) P-C4' energy: -29.264
flat angles C4'-P-C4' energy: -35.792
flat angles P-C4'-P energy: -20.936
tors. eta vs tors. theta energy: -26.510
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: 6
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -399.436640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.436640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.677589 (E_RNA)
where:
Base-Base interactions energy: -266.870
where: short stacking energy: -104.618
Base-Backbone interact. energy: 0.019
local terms energy: -133.827179
where:
bonds (distance) C4'-P energy: -27.831
bonds (distance) P-C4' energy: -36.420
flat angles C4'-P-C4' energy: -24.135
flat angles P-C4'-P energy: -16.762
tors. eta vs tors. theta energy: -28.680
Dist. restrs. and SS energy: 1.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -376.438091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.438091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.592126 (E_RNA)
where:
Base-Base interactions energy: -260.375
where: short stacking energy: -99.981
Base-Backbone interact. energy: -1.403
local terms energy: -117.814240
where:
bonds (distance) C4'-P energy: -21.722
bonds (distance) P-C4' energy: -25.519
flat angles C4'-P-C4' energy: -32.177
flat angles P-C4'-P energy: -17.077
tors. eta vs tors. theta energy: -21.319
Dist. restrs. and SS energy: 3.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -537.266169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.266169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.546178 (E_RNA)
where:
Base-Base interactions energy: -366.433
where: short stacking energy: -145.574
Base-Backbone interact. energy: -1.147
local terms energy: -169.966206
where:
bonds (distance) C4'-P energy: -30.978
bonds (distance) P-C4' energy: -34.919
flat angles C4'-P-C4' energy: -37.597
flat angles P-C4'-P energy: -23.657
tors. eta vs tors. theta energy: -42.815
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: 9
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -552.051013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.051013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.369947 (E_RNA)
where:
Base-Base interactions energy: -388.635
where: short stacking energy: -157.591
Base-Backbone interact. energy: -1.090
local terms energy: -162.645000
where:
bonds (distance) C4'-P energy: -29.392
bonds (distance) P-C4' energy: -28.276
flat angles C4'-P-C4' energy: -37.104
flat angles P-C4'-P energy: -22.704
tors. eta vs tors. theta energy: -45.170
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -535.956351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.956351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.320590 (E_RNA)
where:
Base-Base interactions energy: -364.548
where: short stacking energy: -152.144
Base-Backbone interact. energy: -0.710
local terms energy: -171.062802
where:
bonds (distance) C4'-P energy: -35.361
bonds (distance) P-C4' energy: -31.894
flat angles C4'-P-C4' energy: -34.156
flat angles P-C4'-P energy: -20.234
tors. eta vs tors. theta energy: -49.419
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -534.005688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.005688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.372953 (E_RNA)
where:
Base-Base interactions energy: -369.292
where: short stacking energy: -149.802
Base-Backbone interact. energy: -0.508
local terms energy: -164.573061
where:
bonds (distance) C4'-P energy: -26.192
bonds (distance) P-C4' energy: -29.297
flat angles C4'-P-C4' energy: -39.899
flat angles P-C4'-P energy: -26.140
tors. eta vs tors. theta energy: -43.044
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -474.461039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.461039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.572328 (E_RNA)
where:
Base-Base interactions energy: -323.251
where: short stacking energy: -128.262
Base-Backbone interact. energy: -0.740
local terms energy: -151.580700
where:
bonds (distance) C4'-P energy: -30.879
bonds (distance) P-C4' energy: -30.545
flat angles C4'-P-C4' energy: -26.830
flat angles P-C4'-P energy: -25.158
tors. eta vs tors. theta energy: -38.168
Dist. restrs. and SS energy: 1.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -458.902129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.902129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.931073 (E_RNA)
where:
Base-Base interactions energy: -312.029
where: short stacking energy: -136.960
Base-Backbone interact. energy: -0.147
local terms energy: -147.754932
where:
bonds (distance) C4'-P energy: -26.726
bonds (distance) P-C4' energy: -25.948
flat angles C4'-P-C4' energy: -35.567
flat angles P-C4'-P energy: -21.962
tors. eta vs tors. theta energy: -37.552
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -457.428728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.428728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.649327 (E_RNA)
where:
Base-Base interactions energy: -307.181
where: short stacking energy: -124.298
Base-Backbone interact. energy: -1.636
local terms energy: -149.832703
where:
bonds (distance) C4'-P energy: -30.966
bonds (distance) P-C4' energy: -32.426
flat angles C4'-P-C4' energy: -33.354
flat angles P-C4'-P energy: -16.687
tors. eta vs tors. theta energy: -36.400
Dist. restrs. and SS energy: 1.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -438.498305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.498305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.597730 (E_RNA)
where:
Base-Base interactions energy: -306.321
where: short stacking energy: -118.230
Base-Backbone interact. energy: -0.527
local terms energy: -132.750106
where:
bonds (distance) C4'-P energy: -27.912
bonds (distance) P-C4' energy: -32.123
flat angles C4'-P-C4' energy: -29.338
flat angles P-C4'-P energy: -13.867
tors. eta vs tors. theta energy: -29.510
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: 9, replica: 1
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -408.814717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.814717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.782457 (E_RNA)
where:
Base-Base interactions energy: -269.864
where: short stacking energy: -98.267
Base-Backbone interact. energy: 0.414
local terms energy: -140.332628
where:
bonds (distance) C4'-P energy: -32.992
bonds (distance) P-C4' energy: -31.919
flat angles C4'-P-C4' energy: -28.874
flat angles P-C4'-P energy: -23.898
tors. eta vs tors. theta energy: -22.649
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: 6
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -399.807597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.807597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.106714 (E_RNA)
where:
Base-Base interactions energy: -283.965
where: short stacking energy: -103.826
Base-Backbone interact. energy: -0.478
local terms energy: -115.663724
where:
bonds (distance) C4'-P energy: -25.028
bonds (distance) P-C4' energy: -25.007
flat angles C4'-P-C4' energy: -30.842
flat angles P-C4'-P energy: -10.402
tors. eta vs tors. theta energy: -24.385
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: 5
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -538.926835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.926835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.071121 (E_RNA)
where:
Base-Base interactions energy: -376.653
where: short stacking energy: -139.274
Base-Backbone interact. energy: -1.437
local terms energy: -160.981739
where:
bonds (distance) C4'-P energy: -33.999
bonds (distance) P-C4' energy: -35.854
flat angles C4'-P-C4' energy: -38.318
flat angles P-C4'-P energy: -21.188
tors. eta vs tors. theta energy: -31.624
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -555.324939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.324939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.505159 (E_RNA)
where:
Base-Base interactions energy: -386.271
where: short stacking energy: -154.957
Base-Backbone interact. energy: -1.913
local terms energy: -167.321022
where:
bonds (distance) C4'-P energy: -29.876
bonds (distance) P-C4' energy: -37.294
flat angles C4'-P-C4' energy: -39.433
flat angles P-C4'-P energy: -23.226
tors. eta vs tors. theta energy: -37.493
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: 4
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -529.664565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.664565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.133304 (E_RNA)
where:
Base-Base interactions energy: -365.433
where: short stacking energy: -146.243
Base-Backbone interact. energy: -0.631
local terms energy: -164.069490
where:
bonds (distance) C4'-P energy: -29.769
bonds (distance) P-C4' energy: -29.985
flat angles C4'-P-C4' energy: -35.817
flat angles P-C4'-P energy: -25.639
tors. eta vs tors. theta energy: -42.859
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: 10
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -538.502463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.502463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.843798 (E_RNA)
where:
Base-Base interactions energy: -381.638
where: short stacking energy: -154.278
Base-Backbone interact. energy: 0.054
local terms energy: -157.259896
where:
bonds (distance) C4'-P energy: -29.193
bonds (distance) P-C4' energy: -34.595
flat angles C4'-P-C4' energy: -31.038
flat angles P-C4'-P energy: -20.645
tors. eta vs tors. theta energy: -41.789
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: 8
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -499.678258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.678258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.161702 (E_RNA)
where:
Base-Base interactions energy: -346.127
where: short stacking energy: -136.946
Base-Backbone interact. energy: -0.351
local terms energy: -153.682883
where:
bonds (distance) C4'-P energy: -31.482
bonds (distance) P-C4' energy: -31.160
flat angles C4'-P-C4' energy: -34.394
flat angles P-C4'-P energy: -16.689
tors. eta vs tors. theta energy: -39.957
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: 2
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -455.675636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.675636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.099538 (E_RNA)
where:
Base-Base interactions energy: -318.047
where: short stacking energy: -136.336
Base-Backbone interact. energy: -0.467
local terms energy: -137.585509
where:
bonds (distance) C4'-P energy: -32.059
bonds (distance) P-C4' energy: -22.866
flat angles C4'-P-C4' energy: -32.906
flat angles P-C4'-P energy: -17.166
tors. eta vs tors. theta energy: -32.590
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: 7
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -451.385730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.385730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.411235 (E_RNA)
where:
Base-Base interactions energy: -291.590
where: short stacking energy: -107.627
Base-Backbone interact. energy: -0.559
local terms energy: -161.262500
where:
bonds (distance) C4'-P energy: -27.171
bonds (distance) P-C4' energy: -37.500
flat angles C4'-P-C4' energy: -34.429
flat angles P-C4'-P energy: -26.094
tors. eta vs tors. theta energy: -36.069
Dist. restrs. and SS energy: 2.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -446.997203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.997203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.189568 (E_RNA)
where:
Base-Base interactions energy: -304.583
where: short stacking energy: -118.267
Base-Backbone interact. energy: -0.491
local terms energy: -142.115554
where:
bonds (distance) C4'-P energy: -31.209
bonds (distance) P-C4' energy: -26.804
flat angles C4'-P-C4' energy: -27.501
flat angles P-C4'-P energy: -22.051
tors. eta vs tors. theta energy: -34.551
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -405.985118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.985118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.642765 (E_RNA)
where:
Base-Base interactions energy: -288.498
where: short stacking energy: -121.224
Base-Backbone interact. energy: -1.088
local terms energy: -123.056903
where:
bonds (distance) C4'-P energy: -23.379
bonds (distance) P-C4' energy: -25.668
flat angles C4'-P-C4' energy: -27.601
flat angles P-C4'-P energy: -15.943
tors. eta vs tors. theta energy: -30.465
Dist. restrs. and SS energy: 6.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -377.234193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.234193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.190411 (E_RNA)
where:
Base-Base interactions energy: -255.781
where: short stacking energy: -105.018
Base-Backbone interact. energy: -0.699
local terms energy: -123.710244
where:
bonds (distance) C4'-P energy: -31.433
bonds (distance) P-C4' energy: -28.177
flat angles C4'-P-C4' energy: -28.824
flat angles P-C4'-P energy: -11.819
tors. eta vs tors. theta energy: -23.457
Dist. restrs. and SS energy: 2.956 (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: 9
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -551.309504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.309504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.388423 (E_RNA)
where:
Base-Base interactions energy: -382.169
where: short stacking energy: -157.056
Base-Backbone interact. energy: -1.542
local terms energy: -167.678098
where:
bonds (distance) C4'-P energy: -30.674
bonds (distance) P-C4' energy: -33.545
flat angles C4'-P-C4' energy: -33.928
flat angles P-C4'-P energy: -21.950
tors. eta vs tors. theta energy: -47.582
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: 2, replica: 5
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -517.543375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.543375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.663221 (E_RNA)
where:
Base-Base interactions energy: -362.437
where: short stacking energy: -141.628
Base-Backbone interact. energy: -0.280
local terms energy: -154.947044
where:
bonds (distance) C4'-P energy: -28.829
bonds (distance) P-C4' energy: -34.237
flat angles C4'-P-C4' energy: -36.178
flat angles P-C4'-P energy: -19.940
tors. eta vs tors. theta energy: -35.763
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: 3, replica: 10
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -531.950917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.950917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.289782 (E_RNA)
where:
Base-Base interactions energy: -376.521
where: short stacking energy: -143.486
Base-Backbone interact. energy: -0.841
local terms energy: -154.927933
where:
bonds (distance) C4'-P energy: -34.562
bonds (distance) P-C4' energy: -36.949
flat angles C4'-P-C4' energy: -31.674
flat angles P-C4'-P energy: -18.270
tors. eta vs tors. theta energy: -33.472
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: 4
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -516.462423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.462423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.765885 (E_RNA)
where:
Base-Base interactions energy: -349.018
where: short stacking energy: -143.796
Base-Backbone interact. energy: -1.059
local terms energy: -166.689431
where:
bonds (distance) C4'-P energy: -33.725
bonds (distance) P-C4' energy: -30.910
flat angles C4'-P-C4' energy: -33.290
flat angles P-C4'-P energy: -24.123
tors. eta vs tors. theta energy: -44.641
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: 8
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -498.834736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.834736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.547130 (E_RNA)
where:
Base-Base interactions energy: -351.380
where: short stacking energy: -144.374
Base-Backbone interact. energy: -0.709
local terms energy: -147.458632
where:
bonds (distance) C4'-P energy: -30.277
bonds (distance) P-C4' energy: -23.502
flat angles C4'-P-C4' energy: -35.407
flat angles P-C4'-P energy: -19.265
tors. eta vs tors. theta energy: -39.008
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -450.815964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.815964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.277498 (E_RNA)
where:
Base-Base interactions energy: -304.140
where: short stacking energy: -129.281
Base-Backbone interact. energy: -1.427
local terms energy: -145.709864
where:
bonds (distance) C4'-P energy: -24.946
bonds (distance) P-C4' energy: -31.001
flat angles C4'-P-C4' energy: -31.828
flat angles P-C4'-P energy: -22.944
tors. eta vs tors. theta energy: -34.991
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: 7, replica: 3
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -453.420394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.420394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.785242 (E_RNA)
where:
Base-Base interactions energy: -315.100
where: short stacking energy: -128.606
Base-Backbone interact. energy: -0.560
local terms energy: -138.124702
where:
bonds (distance) C4'-P energy: -28.080
bonds (distance) P-C4' energy: -30.171
flat angles C4'-P-C4' energy: -30.182
flat angles P-C4'-P energy: -15.366
tors. eta vs tors. theta energy: -34.326
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: 8, replica: 7
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -441.542759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.542759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.070062 (E_RNA)
where:
Base-Base interactions energy: -298.094
where: short stacking energy: -120.150
Base-Backbone interact. energy: -1.165
local terms energy: -142.811345
where:
bonds (distance) C4'-P energy: -26.648
bonds (distance) P-C4' energy: -33.254
flat angles C4'-P-C4' energy: -28.731
flat angles P-C4'-P energy: -20.113
tors. eta vs tors. theta energy: -34.065
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -404.767378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.767378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.419895 (E_RNA)
where:
Base-Base interactions energy: -276.050
where: short stacking energy: -107.524
Base-Backbone interact. energy: -1.653
local terms energy: -128.717012
where:
bonds (distance) C4'-P energy: -24.659
bonds (distance) P-C4' energy: -30.443
flat angles C4'-P-C4' energy: -33.879
flat angles P-C4'-P energy: -17.259
tors. eta vs tors. theta energy: -22.476
Dist. restrs. and SS energy: 1.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -381.304350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.304350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.041386 (E_RNA)
where:
Base-Base interactions energy: -277.022
where: short stacking energy: -109.581
Base-Backbone interact. energy: -0.571
local terms energy: -105.448423
where:
bonds (distance) C4'-P energy: -20.174
bonds (distance) P-C4' energy: -24.471
flat angles C4'-P-C4' energy: -26.455
flat angles P-C4'-P energy: -12.225
tors. eta vs tors. theta energy: -22.124
Dist. restrs. and SS energy: 1.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -545.940266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.940266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.056862 (E_RNA)
where:
Base-Base interactions energy: -392.007
where: short stacking energy: -144.866
Base-Backbone interact. energy: -1.095
local terms energy: -152.953998
where:
bonds (distance) C4'-P energy: -31.247
bonds (distance) P-C4' energy: -33.560
flat angles C4'-P-C4' energy: -31.867
flat angles P-C4'-P energy: -22.254
tors. eta vs tors. theta energy: -34.026
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: 5
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -530.287578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.287578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.490939 (E_RNA)
where:
Base-Base interactions energy: -363.571
where: short stacking energy: -135.678
Base-Backbone interact. energy: -1.604
local terms energy: -165.315988
where:
bonds (distance) C4'-P energy: -36.388
bonds (distance) P-C4' energy: -35.405
flat angles C4'-P-C4' energy: -35.682
flat angles P-C4'-P energy: -24.468
tors. eta vs tors. theta energy: -33.372
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: 155
Temperature: 1.000000
Total energy: -505.907721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.907721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.166172 (E_RNA)
where:
Base-Base interactions energy: -336.400
where: short stacking energy: -121.721
Base-Backbone interact. energy: -1.662
local terms energy: -168.103590
where:
bonds (distance) C4'-P energy: -33.768
bonds (distance) P-C4' energy: -39.435
flat angles C4'-P-C4' energy: -36.812
flat angles P-C4'-P energy: -26.670
tors. eta vs tors. theta energy: -31.418
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: 4
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -511.254149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.254149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.841462 (E_RNA)
where:
Base-Base interactions energy: -354.017
where: short stacking energy: -144.484
Base-Backbone interact. energy: -0.389
local terms energy: -157.435133
where:
bonds (distance) C4'-P energy: -19.682
bonds (distance) P-C4' energy: -34.167
flat angles C4'-P-C4' energy: -40.220
flat angles P-C4'-P energy: -21.574
tors. eta vs tors. theta energy: -41.792
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: 5, replica: 8
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -496.588770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.588770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.874213 (E_RNA)
where:
Base-Base interactions energy: -342.381
where: short stacking energy: -137.378
Base-Backbone interact. energy: 0.921
local terms energy: -155.414538
where:
bonds (distance) C4'-P energy: -26.782
bonds (distance) P-C4' energy: -31.006
flat angles C4'-P-C4' energy: -36.060
flat angles P-C4'-P energy: -21.192
tors. eta vs tors. theta energy: -40.375
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: 155
Temperature: 1.150000
Total energy: -456.500276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.500276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.914722 (E_RNA)
where:
Base-Base interactions energy: -312.764
where: short stacking energy: -131.103
Base-Backbone interact. energy: -1.098
local terms energy: -143.052893
where:
bonds (distance) C4'-P energy: -27.523
bonds (distance) P-C4' energy: -30.384
flat angles C4'-P-C4' energy: -30.804
flat angles P-C4'-P energy: -17.795
tors. eta vs tors. theta energy: -36.546
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -442.045072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.045072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.362203 (E_RNA)
where:
Base-Base interactions energy: -305.108
where: short stacking energy: -120.777
Base-Backbone interact. energy: -0.108
local terms energy: -139.146369
where:
bonds (distance) C4'-P energy: -30.224
bonds (distance) P-C4' energy: -22.095
flat angles C4'-P-C4' energy: -30.097
flat angles P-C4'-P energy: -20.944
tors. eta vs tors. theta energy: -35.787
Dist. restrs. and SS energy: 2.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -429.560698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.560698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.071979 (E_RNA)
where:
Base-Base interactions energy: -309.097
where: short stacking energy: -111.115
Base-Backbone interact. energy: 0.916
local terms energy: -121.891064
where:
bonds (distance) C4'-P energy: -21.505
bonds (distance) P-C4' energy: -27.804
flat angles C4'-P-C4' energy: -32.068
flat angles P-C4'-P energy: -15.522
tors. eta vs tors. theta energy: -24.992
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: 9, replica: 7
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -428.120007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.120007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.721191 (E_RNA)
where:
Base-Base interactions energy: -285.604
where: short stacking energy: -113.228
Base-Backbone interact. energy: -0.417
local terms energy: -144.700709
where:
bonds (distance) C4'-P energy: -34.380
bonds (distance) P-C4' energy: -33.230
flat angles C4'-P-C4' energy: -28.706
flat angles P-C4'-P energy: -14.239
tors. eta vs tors. theta energy: -34.147
Dist. restrs. and SS energy: 2.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -381.464163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.464163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.808550 (E_RNA)
where:
Base-Base interactions energy: -275.590
where: short stacking energy: -97.652
Base-Backbone interact. energy: -1.529
local terms energy: -104.688886
where:
bonds (distance) C4'-P energy: -19.268
bonds (distance) P-C4' energy: -26.505
flat angles C4'-P-C4' energy: -30.689
flat angles P-C4'-P energy: -8.539
tors. eta vs tors. theta energy: -19.688
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: 1, replica: 9
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -560.797908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.797908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.259913 (E_RNA)
where:
Base-Base interactions energy: -390.172
where: short stacking energy: -146.830
Base-Backbone interact. energy: -1.507
local terms energy: -169.580546
where:
bonds (distance) C4'-P energy: -39.424
bonds (distance) P-C4' energy: -32.091
flat angles C4'-P-C4' energy: -32.714
flat angles P-C4'-P energy: -20.945
tors. eta vs tors. theta energy: -44.407
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: 2, replica: 5
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -531.880415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.880415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.133937 (E_RNA)
where:
Base-Base interactions energy: -367.890
where: short stacking energy: -138.856
Base-Backbone interact. energy: 3.913
local terms energy: -168.157004
where:
bonds (distance) C4'-P energy: -34.992
bonds (distance) P-C4' energy: -39.898
flat angles C4'-P-C4' energy: -31.180
flat angles P-C4'-P energy: -23.277
tors. eta vs tors. theta energy: -38.809
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -517.272951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.272951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.479612 (E_RNA)
where:
Base-Base interactions energy: -358.070
where: short stacking energy: -143.789
Base-Backbone interact. energy: 2.843
local terms energy: -162.252863
where:
bonds (distance) C4'-P energy: -38.073
bonds (distance) P-C4' energy: -22.147
flat angles C4'-P-C4' energy: -37.752
flat angles P-C4'-P energy: -20.552
tors. eta vs tors. theta energy: -43.730
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: 10
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -508.940677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.940677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.239501 (E_RNA)
where:
Base-Base interactions energy: -373.471
where: short stacking energy: -125.848
Base-Backbone interact. energy: -0.532
local terms energy: -135.236293
where:
bonds (distance) C4'-P energy: -31.849
bonds (distance) P-C4' energy: -28.239
flat angles C4'-P-C4' energy: -27.572
flat angles P-C4'-P energy: -17.994
tors. eta vs tors. theta energy: -29.582
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: 8
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -487.275128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.275128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.522396 (E_RNA)
where:
Base-Base interactions energy: -332.898
where: short stacking energy: -149.630
Base-Backbone interact. energy: -1.519
local terms energy: -154.105757
where:
bonds (distance) C4'-P energy: -25.662
bonds (distance) P-C4' energy: -22.684
flat angles C4'-P-C4' energy: -33.904
flat angles P-C4'-P energy: -22.725
tors. eta vs tors. theta energy: -49.131
Dist. restrs. and SS energy: 1.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -468.242819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.242819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.307886 (E_RNA)
where:
Base-Base interactions energy: -330.680
where: short stacking energy: -132.716
Base-Backbone interact. energy: -1.369
local terms energy: -136.258997
where:
bonds (distance) C4'-P energy: -27.183
bonds (distance) P-C4' energy: -21.452
flat angles C4'-P-C4' energy: -30.145
flat angles P-C4'-P energy: -17.768
tors. eta vs tors. theta energy: -39.711
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: 2
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -438.327123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.327123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.006721 (E_RNA)
where:
Base-Base interactions energy: -295.830
where: short stacking energy: -120.805
Base-Backbone interact. energy: 3.787
local terms energy: -146.963358
where:
bonds (distance) C4'-P energy: -32.337
bonds (distance) P-C4' energy: -32.248
flat angles C4'-P-C4' energy: -33.008
flat angles P-C4'-P energy: -19.976
tors. eta vs tors. theta energy: -29.395
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -429.908708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.908708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.009748 (E_RNA)
where:
Base-Base interactions energy: -296.606
where: short stacking energy: -109.172
Base-Backbone interact. energy: -0.714
local terms energy: -134.689445
where:
bonds (distance) C4'-P energy: -20.219
bonds (distance) P-C4' energy: -33.123
flat angles C4'-P-C4' energy: -28.777
flat angles P-C4'-P energy: -20.019
tors. eta vs tors. theta energy: -32.551
Dist. restrs. and SS energy: 2.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -379.446154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.446154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.123384 (E_RNA)
where:
Base-Base interactions energy: -254.919
where: short stacking energy: -98.539
Base-Backbone interact. energy: -0.618
local terms energy: -124.585924
where:
bonds (distance) C4'-P energy: -28.413
bonds (distance) P-C4' energy: -32.074
flat angles C4'-P-C4' energy: -25.040
flat angles P-C4'-P energy: -13.391
tors. eta vs tors. theta energy: -25.669
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -401.123313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.123313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.069691 (E_RNA)
where:
Base-Base interactions energy: -283.719
where: short stacking energy: -102.928
Base-Backbone interact. energy: 2.207
local terms energy: -120.557720
where:
bonds (distance) C4'-P energy: -26.052
bonds (distance) P-C4' energy: -24.233
flat angles C4'-P-C4' energy: -30.612
flat angles P-C4'-P energy: -19.618
tors. eta vs tors. theta energy: -20.042
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: 9
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -555.780989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.780989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.299224 (E_RNA)
where:
Base-Base interactions energy: -389.821
where: short stacking energy: -151.294
Base-Backbone interact. energy: -1.134
local terms energy: -165.344339
where:
bonds (distance) C4'-P energy: -32.988
bonds (distance) P-C4' energy: -33.340
flat angles C4'-P-C4' energy: -39.120
flat angles P-C4'-P energy: -17.390
tors. eta vs tors. theta energy: -42.507
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: 4
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -521.015215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.015215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.648579 (E_RNA)
where:
Base-Base interactions energy: -352.931
where: short stacking energy: -143.257
Base-Backbone interact. energy: -1.235
local terms energy: -167.482386
where:
bonds (distance) C4'-P energy: -29.613
bonds (distance) P-C4' energy: -35.202
flat angles C4'-P-C4' energy: -35.489
flat angles P-C4'-P energy: -24.562
tors. eta vs tors. theta energy: -42.617
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -507.268902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.268902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.485094 (E_RNA)
where:
Base-Base interactions energy: -358.020
where: short stacking energy: -137.664
Base-Backbone interact. energy: -0.969
local terms energy: -148.496498
where:
bonds (distance) C4'-P energy: -23.144
bonds (distance) P-C4' energy: -30.990
flat angles C4'-P-C4' energy: -33.975
flat angles P-C4'-P energy: -22.268
tors. eta vs tors. theta energy: -38.119
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -485.327564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.327564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.994099 (E_RNA)
where:
Base-Base interactions energy: -334.198
where: short stacking energy: -142.457
Base-Backbone interact. energy: -0.661
local terms energy: -151.134788
where:
bonds (distance) C4'-P energy: -24.242
bonds (distance) P-C4' energy: -33.550
flat angles C4'-P-C4' energy: -34.248
flat angles P-C4'-P energy: -19.943
tors. eta vs tors. theta energy: -39.152
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -493.589082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.589082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.801852 (E_RNA)
where:
Base-Base interactions energy: -351.057
where: short stacking energy: -129.524
Base-Backbone interact. energy: -1.636
local terms energy: -141.108852
where:
bonds (distance) C4'-P energy: -23.487
bonds (distance) P-C4' energy: -29.290
flat angles C4'-P-C4' energy: -32.435
flat angles P-C4'-P energy: -19.726
tors. eta vs tors. theta energy: -36.172
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: 3
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -476.474078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.474078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.750216 (E_RNA)
where:
Base-Base interactions energy: -332.256
where: short stacking energy: -136.183
Base-Backbone interact. energy: -0.918
local terms energy: -143.576504
where:
bonds (distance) C4'-P energy: -22.922
bonds (distance) P-C4' energy: -33.708
flat angles C4'-P-C4' energy: -30.772
flat angles P-C4'-P energy: -17.388
tors. eta vs tors. theta energy: -38.785
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: 7, replica: 2
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -440.061009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.061009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.952921 (E_RNA)
where:
Base-Base interactions energy: -308.990
where: short stacking energy: -113.840
Base-Backbone interact. energy: -0.891
local terms energy: -132.071924
where:
bonds (distance) C4'-P energy: -27.304
bonds (distance) P-C4' energy: -25.553
flat angles C4'-P-C4' energy: -28.570
flat angles P-C4'-P energy: -22.393
tors. eta vs tors. theta energy: -28.252
Dist. restrs. and SS energy: 1.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -435.701425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.701425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.027162 (E_RNA)
where:
Base-Base interactions energy: -301.001
where: short stacking energy: -113.356
Base-Backbone interact. energy: 1.008
local terms energy: -136.034244
where:
bonds (distance) C4'-P energy: -28.128
bonds (distance) P-C4' energy: -29.633
flat angles C4'-P-C4' energy: -31.388
flat angles P-C4'-P energy: -18.996
tors. eta vs tors. theta energy: -27.889
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -390.050097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.050097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.173919 (E_RNA)
where:
Base-Base interactions energy: -275.529
where: short stacking energy: -106.141
Base-Backbone interact. energy: -0.344
local terms energy: -114.300229
where:
bonds (distance) C4'-P energy: -24.887
bonds (distance) P-C4' energy: -27.274
flat angles C4'-P-C4' energy: -22.676
flat angles P-C4'-P energy: -18.148
tors. eta vs tors. theta energy: -21.315
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: 10, replica: 7
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -416.245774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.245774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.141949 (E_RNA)
where:
Base-Base interactions energy: -280.581
where: short stacking energy: -117.640
Base-Backbone interact. energy: -0.605
local terms energy: -135.955712
where:
bonds (distance) C4'-P energy: -31.669
bonds (distance) P-C4' energy: -23.344
flat angles C4'-P-C4' energy: -29.243
flat angles P-C4'-P energy: -20.973
tors. eta vs tors. theta energy: -30.727
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: 1, replica: 4
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -543.572585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.572585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.118458 (E_RNA)
where:
Base-Base interactions energy: -375.903
where: short stacking energy: -146.930
Base-Backbone interact. energy: 0.076
local terms energy: -168.291008
where:
bonds (distance) C4'-P energy: -32.778
bonds (distance) P-C4' energy: -38.831
flat angles C4'-P-C4' energy: -33.113
flat angles P-C4'-P energy: -19.824
tors. eta vs tors. theta energy: -43.744
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -539.985970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.985970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.144760 (E_RNA)
where:
Base-Base interactions energy: -377.772
where: short stacking energy: -154.202
Base-Backbone interact. energy: -1.388
local terms energy: -160.984434
where:
bonds (distance) C4'-P energy: -34.180
bonds (distance) P-C4' energy: -30.160
flat angles C4'-P-C4' energy: -36.060
flat angles P-C4'-P energy: -22.894
tors. eta vs tors. theta energy: -37.691
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -512.444604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.444604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.154764 (E_RNA)
where:
Base-Base interactions energy: -358.792
where: short stacking energy: -137.647
Base-Backbone interact. energy: -1.038
local terms energy: -153.324188
where:
bonds (distance) C4'-P energy: -35.979
bonds (distance) P-C4' energy: -26.558
flat angles C4'-P-C4' energy: -32.602
flat angles P-C4'-P energy: -22.600
tors. eta vs tors. theta energy: -35.586
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -507.532152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.532152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.630279 (E_RNA)
where:
Base-Base interactions energy: -356.873
where: short stacking energy: -132.404
Base-Backbone interact. energy: -0.827
local terms energy: -149.930466
where:
bonds (distance) C4'-P energy: -33.287
bonds (distance) P-C4' energy: -32.401
flat angles C4'-P-C4' energy: -34.061
flat angles P-C4'-P energy: -21.909
tors. eta vs tors. theta energy: -28.273
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: 5, replica: 3
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -474.731151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.731151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.859912 (E_RNA)
where:
Base-Base interactions energy: -323.507
where: short stacking energy: -120.357
Base-Backbone interact. energy: 0.565
local terms energy: -151.917238
where:
bonds (distance) C4'-P energy: -26.633
bonds (distance) P-C4' energy: -33.430
flat angles C4'-P-C4' energy: -37.307
flat angles P-C4'-P energy: -25.824
tors. eta vs tors. theta energy: -28.723
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: 6, replica: 10
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -463.940891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.940891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.374920 (E_RNA)
where:
Base-Base interactions energy: -313.666
where: short stacking energy: -134.547
Base-Backbone interact. energy: -0.708
local terms energy: -150.000700
where:
bonds (distance) C4'-P energy: -28.051
bonds (distance) P-C4' energy: -28.298
flat angles C4'-P-C4' energy: -33.433
flat angles P-C4'-P energy: -24.075
tors. eta vs tors. theta energy: -36.142
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: 2
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -465.411483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.411483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.062614 (E_RNA)
where:
Base-Base interactions energy: -308.528
where: short stacking energy: -127.949
Base-Backbone interact. energy: -2.097
local terms energy: -156.437559
where:
bonds (distance) C4'-P energy: -26.591
bonds (distance) P-C4' energy: -35.887
flat angles C4'-P-C4' energy: -36.697
flat angles P-C4'-P energy: -15.956
tors. eta vs tors. theta energy: -41.308
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: 8, replica: 6
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -426.822835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.822835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.768638 (E_RNA)
where:
Base-Base interactions energy: -298.214
where: short stacking energy: -103.907
Base-Backbone interact. energy: -1.303
local terms energy: -128.251714
where:
bonds (distance) C4'-P energy: -37.269
bonds (distance) P-C4' energy: -26.159
flat angles C4'-P-C4' energy: -28.859
flat angles P-C4'-P energy: -15.143
tors. eta vs tors. theta energy: -20.822
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: 9, replica: 7
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -400.539725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.539725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.977669 (E_RNA)
where:
Base-Base interactions energy: -284.089
where: short stacking energy: -108.261
Base-Backbone interact. energy: -0.545
local terms energy: -116.344027
where:
bonds (distance) C4'-P energy: -26.083
bonds (distance) P-C4' energy: -22.114
flat angles C4'-P-C4' energy: -24.993
flat angles P-C4'-P energy: -16.073
tors. eta vs tors. theta energy: -27.081
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -376.946065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.946065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.011838 (E_RNA)
where:
Base-Base interactions energy: -260.479
where: short stacking energy: -99.012
Base-Backbone interact. energy: 1.663
local terms energy: -119.196457
where:
bonds (distance) C4'-P energy: -28.394
bonds (distance) P-C4' energy: -27.064
flat angles C4'-P-C4' energy: -31.380
flat angles P-C4'-P energy: -11.909
tors. eta vs tors. theta energy: -20.449
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -554.299137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.299137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.441736 (E_RNA)
where:
Base-Base interactions energy: -389.817
where: short stacking energy: -156.746
Base-Backbone interact. energy: 2.530
local terms energy: -167.154425
where:
bonds (distance) C4'-P energy: -27.142
bonds (distance) P-C4' energy: -34.124
flat angles C4'-P-C4' energy: -40.945
flat angles P-C4'-P energy: -25.238
tors. eta vs tors. theta energy: -39.705
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -541.409388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.409388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.991902 (E_RNA)
where:
Base-Base interactions energy: -393.093
where: short stacking energy: -147.692
Base-Backbone interact. energy: 0.385
local terms energy: -149.283988
where:
bonds (distance) C4'-P energy: -19.149
bonds (distance) P-C4' energy: -33.329
flat angles C4'-P-C4' energy: -32.437
flat angles P-C4'-P energy: -24.464
tors. eta vs tors. theta energy: -39.906
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -523.677803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.677803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.120015 (E_RNA)
where:
Base-Base interactions energy: -352.936
where: short stacking energy: -147.999
Base-Backbone interact. energy: -0.606
local terms energy: -170.578072
where:
bonds (distance) C4'-P energy: -28.521
bonds (distance) P-C4' energy: -34.631
flat angles C4'-P-C4' energy: -37.006
flat angles P-C4'-P energy: -26.788
tors. eta vs tors. theta energy: -43.633
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: 4, replica: 3
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -477.718858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.718858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.127114 (E_RNA)
where:
Base-Base interactions energy: -332.152
where: short stacking energy: -123.182
Base-Backbone interact. energy: -0.627
local terms energy: -145.348302
where:
bonds (distance) C4'-P energy: -27.536
bonds (distance) P-C4' energy: -28.720
flat angles C4'-P-C4' energy: -32.918
flat angles P-C4'-P energy: -24.311
tors. eta vs tors. theta energy: -31.864
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: 159
Temperature: 1.100000
Total energy: -497.227299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.227299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.402067 (E_RNA)
where:
Base-Base interactions energy: -352.096
where: short stacking energy: -143.057
Base-Backbone interact. energy: 0.448
local terms energy: -145.753829
where:
bonds (distance) C4'-P energy: -31.934
bonds (distance) P-C4' energy: -24.101
flat angles C4'-P-C4' energy: -35.972
flat angles P-C4'-P energy: -20.122
tors. eta vs tors. theta energy: -33.624
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: 6, replica: 2
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -455.050349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.050349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.240839 (E_RNA)
where:
Base-Base interactions energy: -321.926
where: short stacking energy: -128.490
Base-Backbone interact. energy: -1.717
local terms energy: -133.598041
where:
bonds (distance) C4'-P energy: -27.111
bonds (distance) P-C4' energy: -26.816
flat angles C4'-P-C4' energy: -28.180
flat angles P-C4'-P energy: -19.490
tors. eta vs tors. theta energy: -32.001
Dist. restrs. and SS energy: 2.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -450.162514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.162514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.482359 (E_RNA)
where:
Base-Base interactions energy: -321.525
where: short stacking energy: -117.062
Base-Backbone interact. energy: -0.370
local terms energy: -129.587782
where:
bonds (distance) C4'-P energy: -15.129
bonds (distance) P-C4' energy: -26.576
flat angles C4'-P-C4' energy: -34.726
flat angles P-C4'-P energy: -19.684
tors. eta vs tors. theta energy: -33.473
Dist. restrs. and SS energy: 1.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -444.743930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.743930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.543232 (E_RNA)
where:
Base-Base interactions energy: -334.331
where: short stacking energy: -124.669
Base-Backbone interact. energy: -0.554
local terms energy: -110.657911
where:
bonds (distance) C4'-P energy: -12.152
bonds (distance) P-C4' energy: -23.400
flat angles C4'-P-C4' energy: -26.629
flat angles P-C4'-P energy: -16.714
tors. eta vs tors. theta energy: -31.764
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: 7
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -419.323422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.323422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.254908 (E_RNA)
where:
Base-Base interactions energy: -286.403
where: short stacking energy: -111.534
Base-Backbone interact. energy: 0.796
local terms energy: -134.647564
where:
bonds (distance) C4'-P energy: -26.964
bonds (distance) P-C4' energy: -29.864
flat angles C4'-P-C4' energy: -30.441
flat angles P-C4'-P energy: -14.911
tors. eta vs tors. theta energy: -32.466
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: 10, replica: 1
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -394.648833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.648833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.195743 (E_RNA)
where:
Base-Base interactions energy: -278.195
where: short stacking energy: -107.217
Base-Backbone interact. energy: -1.947
local terms energy: -115.054249
where:
bonds (distance) C4'-P energy: -27.905
bonds (distance) P-C4' energy: -15.095
flat angles C4'-P-C4' energy: -25.740
flat angles P-C4'-P energy: -18.004
tors. eta vs tors. theta energy: -28.310
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -546.583763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.583763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.125363 (E_RNA)
where:
Base-Base interactions energy: -378.874
where: short stacking energy: -160.954
Base-Backbone interact. energy: -0.464
local terms energy: -167.787785
where:
bonds (distance) C4'-P energy: -36.011
bonds (distance) P-C4' energy: -27.046
flat angles C4'-P-C4' energy: -37.968
flat angles P-C4'-P energy: -22.181
tors. eta vs tors. theta energy: -44.583
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: 2, replica: 9
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -549.204026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.204026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.509667 (E_RNA)
where:
Base-Base interactions energy: -382.958
where: short stacking energy: -153.529
Base-Backbone interact. energy: 0.366
local terms energy: -166.917725
where:
bonds (distance) C4'-P energy: -30.042
bonds (distance) P-C4' energy: -34.144
flat angles C4'-P-C4' energy: -36.513
flat angles P-C4'-P energy: -24.455
tors. eta vs tors. theta energy: -41.763
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -490.189940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.189940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.478002 (E_RNA)
where:
Base-Base interactions energy: -334.887
where: short stacking energy: -144.099
Base-Backbone interact. energy: -0.155
local terms energy: -155.435667
where:
bonds (distance) C4'-P energy: -30.860
bonds (distance) P-C4' energy: -38.636
flat angles C4'-P-C4' energy: -28.584
flat angles P-C4'-P energy: -23.398
tors. eta vs tors. theta energy: -33.958
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: 4, replica: 3
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -496.129079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.129079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.764817 (E_RNA)
where:
Base-Base interactions energy: -345.648
where: short stacking energy: -141.210
Base-Backbone interact. energy: -0.661
local terms energy: -150.456198
where:
bonds (distance) C4'-P energy: -22.788
bonds (distance) P-C4' energy: -33.439
flat angles C4'-P-C4' energy: -32.020
flat angles P-C4'-P energy: -19.611
tors. eta vs tors. theta energy: -42.599
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -475.111840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.111840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.465733 (E_RNA)
where:
Base-Base interactions energy: -329.111
where: short stacking energy: -120.211
Base-Backbone interact. energy: -0.331
local terms energy: -146.023684
where:
bonds (distance) C4'-P energy: -30.518
bonds (distance) P-C4' energy: -33.582
flat angles C4'-P-C4' energy: -33.989
flat angles P-C4'-P energy: -15.545
tors. eta vs tors. theta energy: -32.389
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -463.832325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.832325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.398627 (E_RNA)
where:
Base-Base interactions energy: -321.958
where: short stacking energy: -124.867
Base-Backbone interact. energy: -0.769
local terms energy: -147.671270
where:
bonds (distance) C4'-P energy: -27.050
bonds (distance) P-C4' energy: -34.236
flat angles C4'-P-C4' energy: -33.339
flat angles P-C4'-P energy: -14.408
tors. eta vs tors. theta energy: -38.639
Dist. restrs. and SS energy: 6.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -467.194529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.194529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.166093 (E_RNA)
where:
Base-Base interactions energy: -326.557
where: short stacking energy: -126.677
Base-Backbone interact. energy: -0.971
local terms energy: -140.638262
where:
bonds (distance) C4'-P energy: -30.553
bonds (distance) P-C4' energy: -29.704
flat angles C4'-P-C4' energy: -23.227
flat angles P-C4'-P energy: -19.450
tors. eta vs tors. theta energy: -37.703
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: 8, replica: 6
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -435.613489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.613489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.207106 (E_RNA)
where:
Base-Base interactions energy: -311.748
where: short stacking energy: -117.969
Base-Backbone interact. energy: 0.130
local terms energy: -124.589415
where:
bonds (distance) C4'-P energy: -25.985
bonds (distance) P-C4' energy: -28.614
flat angles C4'-P-C4' energy: -29.517
flat angles P-C4'-P energy: -7.886
tors. eta vs tors. theta energy: -32.587
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: 7
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -421.837325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.837325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.234245 (E_RNA)
where:
Base-Base interactions energy: -298.296
where: short stacking energy: -114.263
Base-Backbone interact. energy: -0.702
local terms energy: -123.235736
where:
bonds (distance) C4'-P energy: -29.607
bonds (distance) P-C4' energy: -26.300
flat angles C4'-P-C4' energy: -19.533
flat angles P-C4'-P energy: -17.211
tors. eta vs tors. theta energy: -30.585
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -376.681238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.681238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.120172 (E_RNA)
where:
Base-Base interactions energy: -254.730
where: short stacking energy: -91.683
Base-Backbone interact. energy: -1.189
local terms energy: -121.201471
where:
bonds (distance) C4'-P energy: -20.718
bonds (distance) P-C4' energy: -33.095
flat angles C4'-P-C4' energy: -26.156
flat angles P-C4'-P energy: -23.736
tors. eta vs tors. theta energy: -17.496
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: 1, replica: 4
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -546.271149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.271149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.703360 (E_RNA)
where:
Base-Base interactions energy: -370.389
where: short stacking energy: -151.642
Base-Backbone interact. energy: 0.075
local terms energy: -176.390059
where:
bonds (distance) C4'-P energy: -36.124
bonds (distance) P-C4' energy: -39.446
flat angles C4'-P-C4' energy: -33.476
flat angles P-C4'-P energy: -20.808
tors. eta vs tors. theta energy: -46.536
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: 161
Temperature: 0.950000
Total energy: -542.856161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.856161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.491599 (E_RNA)
where:
Base-Base interactions energy: -386.037
where: short stacking energy: -150.633
Base-Backbone interact. energy: 0.197
local terms energy: -157.651851
where:
bonds (distance) C4'-P energy: -31.321
bonds (distance) P-C4' energy: -30.656
flat angles C4'-P-C4' energy: -34.997
flat angles P-C4'-P energy: -22.478
tors. eta vs tors. theta energy: -38.200
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: 8
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -502.717595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.717595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.735518 (E_RNA)
where:
Base-Base interactions energy: -342.631
where: short stacking energy: -144.401
Base-Backbone interact. energy: -0.533
local terms energy: -160.571373
where:
bonds (distance) C4'-P energy: -31.667
bonds (distance) P-C4' energy: -31.610
flat angles C4'-P-C4' energy: -38.889
flat angles P-C4'-P energy: -16.970
tors. eta vs tors. theta energy: -41.435
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: 4, replica: 3
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -508.577476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.577476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.062049 (E_RNA)
where:
Base-Base interactions energy: -360.078
where: short stacking energy: -142.618
Base-Backbone interact. energy: 0.470
local terms energy: -149.453784
where:
bonds (distance) C4'-P energy: -27.116
bonds (distance) P-C4' energy: -31.336
flat angles C4'-P-C4' energy: -33.463
flat angles P-C4'-P energy: -17.987
tors. eta vs tors. theta energy: -39.551
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: 5
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -451.081002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.081002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.161592 (E_RNA)
where:
Base-Base interactions energy: -318.467
where: short stacking energy: -124.931
Base-Backbone interact. energy: 1.101
local terms energy: -133.795308
where:
bonds (distance) C4'-P energy: -24.242
bonds (distance) P-C4' energy: -31.077
flat angles C4'-P-C4' energy: -30.200
flat angles P-C4'-P energy: -14.788
tors. eta vs tors. theta energy: -33.487
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: 6, replica: 10
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -483.616198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.616198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.764456 (E_RNA)
where:
Base-Base interactions energy: -328.937
where: short stacking energy: -129.457
Base-Backbone interact. energy: -2.069
local terms energy: -153.758368
where:
bonds (distance) C4'-P energy: -30.282
bonds (distance) P-C4' energy: -34.314
flat angles C4'-P-C4' energy: -31.502
flat angles P-C4'-P energy: -24.080
tors. eta vs tors. theta energy: -33.581
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: 7, replica: 2
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -462.228281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.228281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.817132 (E_RNA)
where:
Base-Base interactions energy: -311.141
where: short stacking energy: -136.748
Base-Backbone interact. energy: -1.380
local terms energy: -150.295983
where:
bonds (distance) C4'-P energy: -26.838
bonds (distance) P-C4' energy: -27.779
flat angles C4'-P-C4' energy: -33.438
flat angles P-C4'-P energy: -16.419
tors. eta vs tors. theta energy: -45.821
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -423.033822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.033822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.858240 (E_RNA)
where:
Base-Base interactions energy: -300.655
where: short stacking energy: -120.646
Base-Backbone interact. energy: 0.039
local terms energy: -123.241528
where:
bonds (distance) C4'-P energy: -18.574
bonds (distance) P-C4' energy: -24.328
flat angles C4'-P-C4' energy: -30.796
flat angles P-C4'-P energy: -16.123
tors. eta vs tors. theta energy: -33.420
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: 9, replica: 6
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -424.574641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.574641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.546141 (E_RNA)
where:
Base-Base interactions energy: -304.262
where: short stacking energy: -109.847
Base-Backbone interact. energy: -1.011
local terms energy: -120.272858
where:
bonds (distance) C4'-P energy: -21.900
bonds (distance) P-C4' energy: -27.029
flat angles C4'-P-C4' energy: -30.649
flat angles P-C4'-P energy: -16.312
tors. eta vs tors. theta energy: -24.382
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: 1
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -395.452316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.452316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.123177 (E_RNA)
where:
Base-Base interactions energy: -277.481
where: short stacking energy: -104.829
Base-Backbone interact. energy: -0.389
local terms energy: -118.253506
where:
bonds (distance) C4'-P energy: -20.581
bonds (distance) P-C4' energy: -26.497
flat angles C4'-P-C4' energy: -24.896
flat angles P-C4'-P energy: -18.250
tors. eta vs tors. theta energy: -28.029
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -561.289009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.289009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.486908 (E_RNA)
where:
Base-Base interactions energy: -403.227
where: short stacking energy: -153.139
Base-Backbone interact. energy: -0.754
local terms energy: -158.505824
where:
bonds (distance) C4'-P energy: -34.844
bonds (distance) P-C4' energy: -31.518
flat angles C4'-P-C4' energy: -32.296
flat angles P-C4'-P energy: -19.734
tors. eta vs tors. theta energy: -40.114
Dist. restrs. and SS energy: 1.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -531.703056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.703056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.251720 (E_RNA)
where:
Base-Base interactions energy: -364.222
where: short stacking energy: -156.387
Base-Backbone interact. energy: 1.370
local terms energy: -169.399129
where:
bonds (distance) C4'-P energy: -31.198
bonds (distance) P-C4' energy: -29.781
flat angles C4'-P-C4' energy: -39.882
flat angles P-C4'-P energy: -25.455
tors. eta vs tors. theta energy: -43.084
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: 3
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -520.299616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.299616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.542643 (E_RNA)
where:
Base-Base interactions energy: -362.199
where: short stacking energy: -144.010
Base-Backbone interact. energy: -0.322
local terms energy: -158.021911
where:
bonds (distance) C4'-P energy: -24.511
bonds (distance) P-C4' energy: -33.875
flat angles C4'-P-C4' energy: -35.255
flat angles P-C4'-P energy: -24.241
tors. eta vs tors. theta energy: -40.140
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: 8
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -483.639072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.639072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.954317 (E_RNA)
where:
Base-Base interactions energy: -331.971
where: short stacking energy: -130.467
Base-Backbone interact. energy: -0.578
local terms energy: -152.405514
where:
bonds (distance) C4'-P energy: -32.444
bonds (distance) P-C4' energy: -32.654
flat angles C4'-P-C4' energy: -30.859
flat angles P-C4'-P energy: -19.119
tors. eta vs tors. theta energy: -37.329
Dist. restrs. and SS energy: 1.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -470.778931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.778931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.799600 (E_RNA)
where:
Base-Base interactions energy: -314.541
where: short stacking energy: -125.904
Base-Backbone interact. energy: -1.843
local terms energy: -155.414959
where:
bonds (distance) C4'-P energy: -31.554
bonds (distance) P-C4' energy: -34.073
flat angles C4'-P-C4' energy: -30.758
flat angles P-C4'-P energy: -24.100
tors. eta vs tors. theta energy: -34.930
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: 6, replica: 5
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -452.368988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.368988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.471645 (E_RNA)
where:
Base-Base interactions energy: -310.039
where: short stacking energy: -117.767
Base-Backbone interact. energy: -0.365
local terms energy: -142.066910
where:
bonds (distance) C4'-P energy: -29.718
bonds (distance) P-C4' energy: -36.447
flat angles C4'-P-C4' energy: -29.278
flat angles P-C4'-P energy: -15.575
tors. eta vs tors. theta energy: -31.049
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -464.269146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.269146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.445954 (E_RNA)
where:
Base-Base interactions energy: -325.519
where: short stacking energy: -118.385
Base-Backbone interact. energy: -1.586
local terms energy: -138.340583
where:
bonds (distance) C4'-P energy: -27.943
bonds (distance) P-C4' energy: -29.583
flat angles C4'-P-C4' energy: -30.592
flat angles P-C4'-P energy: -19.251
tors. eta vs tors. theta energy: -30.971
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: 7
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -438.355294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.355294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.535207 (E_RNA)
where:
Base-Base interactions energy: -312.409
where: short stacking energy: -118.112
Base-Backbone interact. energy: -0.194
local terms energy: -126.932552
where:
bonds (distance) C4'-P energy: -18.013
bonds (distance) P-C4' energy: -26.660
flat angles C4'-P-C4' energy: -30.916
flat angles P-C4'-P energy: -15.288
tors. eta vs tors. theta energy: -36.056
Dist. restrs. and SS energy: 1.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -446.420947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.420947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.854973 (E_RNA)
where:
Base-Base interactions energy: -298.953
where: short stacking energy: -117.622
Base-Backbone interact. energy: -0.580
local terms energy: -147.321827
where:
bonds (distance) C4'-P energy: -34.526
bonds (distance) P-C4' energy: -28.256
flat angles C4'-P-C4' energy: -33.216
flat angles P-C4'-P energy: -21.814
tors. eta vs tors. theta energy: -29.509
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -403.932395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.932395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.062760 (E_RNA)
where:
Base-Base interactions energy: -289.893
where: short stacking energy: -96.001
Base-Backbone interact. energy: -0.508
local terms energy: -113.661114
where:
bonds (distance) C4'-P energy: -23.894
bonds (distance) P-C4' energy: -24.757
flat angles C4'-P-C4' energy: -27.591
flat angles P-C4'-P energy: -17.771
tors. eta vs tors. theta energy: -19.647
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: 1, replica: 9
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -558.747383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.747383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.779243 (E_RNA)
where:
Base-Base interactions energy: -398.728
where: short stacking energy: -152.471
Base-Backbone interact. energy: -2.121
local terms energy: -158.930752
where:
bonds (distance) C4'-P energy: -30.838
bonds (distance) P-C4' energy: -33.848
flat angles C4'-P-C4' energy: -31.256
flat angles P-C4'-P energy: -26.641
tors. eta vs tors. theta energy: -36.347
Dist. restrs. and SS energy: 1.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -545.867495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.867495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.326424 (E_RNA)
where:
Base-Base interactions energy: -371.100
where: short stacking energy: -134.969
Base-Backbone interact. energy: 1.237
local terms energy: -176.463297
where:
bonds (distance) C4'-P energy: -35.898
bonds (distance) P-C4' energy: -36.964
flat angles C4'-P-C4' energy: -38.389
flat angles P-C4'-P energy: -24.951
tors. eta vs tors. theta energy: -40.262
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: 163
Temperature: 1.000000
Total energy: -510.346431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.346431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.831439 (E_RNA)
where:
Base-Base interactions energy: -351.128
where: short stacking energy: -132.335
Base-Backbone interact. energy: -2.900
local terms energy: -156.803007
where:
bonds (distance) C4'-P energy: -23.546
bonds (distance) P-C4' energy: -31.541
flat angles C4'-P-C4' energy: -36.250
flat angles P-C4'-P energy: -23.185
tors. eta vs tors. theta energy: -42.280
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: 4, replica: 10
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -497.436169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.436169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.160992 (E_RNA)
where:
Base-Base interactions energy: -348.519
where: short stacking energy: -135.531
Base-Backbone interact. energy: -1.235
local terms energy: -148.406584
where:
bonds (distance) C4'-P energy: -26.925
bonds (distance) P-C4' energy: -28.835
flat angles C4'-P-C4' energy: -32.237
flat angles P-C4'-P energy: -23.400
tors. eta vs tors. theta energy: -37.009
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -490.131348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.131348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.274871 (E_RNA)
where:
Base-Base interactions energy: -323.532
where: short stacking energy: -140.224
Base-Backbone interact. energy: -1.931
local terms energy: -165.811593
where:
bonds (distance) C4'-P energy: -33.521
bonds (distance) P-C4' energy: -34.368
flat angles C4'-P-C4' energy: -34.038
flat angles P-C4'-P energy: -24.061
tors. eta vs tors. theta energy: -39.822
Dist. restrs. and SS energy: 1.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -489.329450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.329450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.603109 (E_RNA)
where:
Base-Base interactions energy: -334.527
where: short stacking energy: -135.443
Base-Backbone interact. energy: -0.567
local terms energy: -154.509246
where:
bonds (distance) C4'-P energy: -23.768
bonds (distance) P-C4' energy: -31.849
flat angles C4'-P-C4' energy: -34.700
flat angles P-C4'-P energy: -25.740
tors. eta vs tors. theta energy: -38.453
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -453.623371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.623371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.011139 (E_RNA)
where:
Base-Base interactions energy: -319.782
where: short stacking energy: -118.155
Base-Backbone interact. energy: -0.038
local terms energy: -134.190736
where:
bonds (distance) C4'-P energy: -32.818
bonds (distance) P-C4' energy: -29.606
flat angles C4'-P-C4' energy: -27.513
flat angles P-C4'-P energy: -15.265
tors. eta vs tors. theta energy: -28.988
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: 7
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -434.002238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.002238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.414779 (E_RNA)
where:
Base-Base interactions energy: -296.376
where: short stacking energy: -98.500
Base-Backbone interact. energy: -0.455
local terms energy: -137.583251
where:
bonds (distance) C4'-P energy: -28.957
bonds (distance) P-C4' energy: -34.108
flat angles C4'-P-C4' energy: -26.032
flat angles P-C4'-P energy: -17.648
tors. eta vs tors. theta energy: -30.839
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -421.612870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.612870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.131492 (E_RNA)
where:
Base-Base interactions energy: -295.211
where: short stacking energy: -108.312
Base-Backbone interact. energy: -0.991
local terms energy: -125.929690
where:
bonds (distance) C4'-P energy: -24.378
bonds (distance) P-C4' energy: -21.927
flat angles C4'-P-C4' energy: -29.640
flat angles P-C4'-P energy: -15.093
tors. eta vs tors. theta energy: -34.892
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: 163
Temperature: 1.350000
Total energy: -390.231422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.231422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.133480 (E_RNA)
where:
Base-Base interactions energy: -268.977
where: short stacking energy: -106.780
Base-Backbone interact. energy: -0.760
local terms energy: -121.396947
where:
bonds (distance) C4'-P energy: -28.208
bonds (distance) P-C4' energy: -32.212
flat angles C4'-P-C4' energy: -28.461
flat angles P-C4'-P energy: -7.729
tors. eta vs tors. theta energy: -24.787
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: 1, replica: 9
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -555.284920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.284920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.293471 (E_RNA)
where:
Base-Base interactions energy: -390.878
where: short stacking energy: -151.325
Base-Backbone interact. energy: -1.698
local terms energy: -163.716680
where:
bonds (distance) C4'-P energy: -34.384
bonds (distance) P-C4' energy: -34.922
flat angles C4'-P-C4' energy: -34.791
flat angles P-C4'-P energy: -17.414
tors. eta vs tors. theta energy: -42.205
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -523.284532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.284532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.132330 (E_RNA)
where:
Base-Base interactions energy: -358.341
where: short stacking energy: -134.439
Base-Backbone interact. energy: -0.159
local terms energy: -165.632387
where:
bonds (distance) C4'-P energy: -34.059
bonds (distance) P-C4' energy: -28.699
flat angles C4'-P-C4' energy: -37.588
flat angles P-C4'-P energy: -26.838
tors. eta vs tors. theta energy: -38.449
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: 3, replica: 4
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -521.848447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.848447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.378795 (E_RNA)
where:
Base-Base interactions energy: -349.699
where: short stacking energy: -139.726
Base-Backbone interact. energy: -0.315
local terms energy: -173.363977
where:
bonds (distance) C4'-P energy: -30.239
bonds (distance) P-C4' energy: -29.692
flat angles C4'-P-C4' energy: -35.826
flat angles P-C4'-P energy: -30.230
tors. eta vs tors. theta energy: -47.377
Dist. restrs. and SS energy: 1.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -488.852283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.852283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.541542 (E_RNA)
where:
Base-Base interactions energy: -332.162
where: short stacking energy: -148.540
Base-Backbone interact. energy: -0.311
local terms energy: -157.068426
where:
bonds (distance) C4'-P energy: -31.462
bonds (distance) P-C4' energy: -29.844
flat angles C4'-P-C4' energy: -31.336
flat angles P-C4'-P energy: -21.171
tors. eta vs tors. theta energy: -43.255
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: 164
Temperature: 1.100000
Total energy: -513.015959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.015959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.274809 (E_RNA)
where:
Base-Base interactions energy: -338.570
where: short stacking energy: -131.881
Base-Backbone interact. energy: -1.414
local terms energy: -174.290411
where:
bonds (distance) C4'-P energy: -32.322
bonds (distance) P-C4' energy: -35.055
flat angles C4'-P-C4' energy: -40.344
flat angles P-C4'-P energy: -23.961
tors. eta vs tors. theta energy: -42.607
Dist. restrs. and SS energy: 1.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -464.977189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.977189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.555555 (E_RNA)
where:
Base-Base interactions energy: -324.954
where: short stacking energy: -127.071
Base-Backbone interact. energy: -0.916
local terms energy: -139.685571
where:
bonds (distance) C4'-P energy: -21.737
bonds (distance) P-C4' energy: -31.472
flat angles C4'-P-C4' energy: -32.630
flat angles P-C4'-P energy: -17.811
tors. eta vs tors. theta energy: -36.035
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -459.994781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.994781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.355857 (E_RNA)
where:
Base-Base interactions energy: -301.720
where: short stacking energy: -128.723
Base-Backbone interact. energy: -0.615
local terms energy: -159.021096
where:
bonds (distance) C4'-P energy: -27.031
bonds (distance) P-C4' energy: -36.264
flat angles C4'-P-C4' energy: -37.875
flat angles P-C4'-P energy: -19.865
tors. eta vs tors. theta energy: -37.986
Dist. restrs. and SS energy: 1.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -419.215933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.215933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.555821 (E_RNA)
where:
Base-Base interactions energy: -286.611
where: short stacking energy: -105.298
Base-Backbone interact. energy: -0.075
local terms energy: -132.870181
where:
bonds (distance) C4'-P energy: -33.860
bonds (distance) P-C4' energy: -29.462
flat angles C4'-P-C4' energy: -29.154
flat angles P-C4'-P energy: -20.032
tors. eta vs tors. theta energy: -20.362
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: 9, replica: 1
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -409.174693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.174693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.948600 (E_RNA)
where:
Base-Base interactions energy: -296.074
where: short stacking energy: -109.101
Base-Backbone interact. energy: 0.016
local terms energy: -113.890355
where:
bonds (distance) C4'-P energy: -16.387
bonds (distance) P-C4' energy: -23.227
flat angles C4'-P-C4' energy: -33.897
flat angles P-C4'-P energy: -11.642
tors. eta vs tors. theta energy: -28.738
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: 6
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -416.432568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.432568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.706770 (E_RNA)
where:
Base-Base interactions energy: -302.090
where: short stacking energy: -116.767
Base-Backbone interact. energy: -1.039
local terms energy: -113.577624
where:
bonds (distance) C4'-P energy: -25.691
bonds (distance) P-C4' energy: -27.035
flat angles C4'-P-C4' energy: -23.909
flat angles P-C4'-P energy: -12.541
tors. eta vs tors. theta energy: -24.402
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -558.280705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.280705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.035435 (E_RNA)
where:
Base-Base interactions energy: -398.873
where: short stacking energy: -154.466
Base-Backbone interact. energy: 0.178
local terms energy: -160.340560
where:
bonds (distance) C4'-P energy: -30.552
bonds (distance) P-C4' energy: -38.330
flat angles C4'-P-C4' energy: -33.438
flat angles P-C4'-P energy: -17.927
tors. eta vs tors. theta energy: -40.094
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: 2, replica: 3
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -532.084150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.084150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.787377 (E_RNA)
where:
Base-Base interactions energy: -378.097
where: short stacking energy: -154.019
Base-Backbone interact. energy: -2.508
local terms energy: -152.181933
where:
bonds (distance) C4'-P energy: -25.202
bonds (distance) P-C4' energy: -30.631
flat angles C4'-P-C4' energy: -32.904
flat angles P-C4'-P energy: -21.882
tors. eta vs tors. theta energy: -41.562
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -523.738350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.738350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.189067 (E_RNA)
where:
Base-Base interactions energy: -354.217
where: short stacking energy: -153.670
Base-Backbone interact. energy: 0.278
local terms energy: -170.249934
where:
bonds (distance) C4'-P energy: -35.084
bonds (distance) P-C4' energy: -33.440
flat angles C4'-P-C4' energy: -37.250
flat angles P-C4'-P energy: -20.644
tors. eta vs tors. theta energy: -43.833
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: 10
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -497.246079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.246079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.320652 (E_RNA)
where:
Base-Base interactions energy: -331.992
where: short stacking energy: -137.773
Base-Backbone interact. energy: -0.471
local terms energy: -164.858248
where:
bonds (distance) C4'-P energy: -32.285
bonds (distance) P-C4' energy: -32.580
flat angles C4'-P-C4' energy: -34.602
flat angles P-C4'-P energy: -27.175
tors. eta vs tors. theta energy: -38.216
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -482.717789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.717789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.302016 (E_RNA)
where:
Base-Base interactions energy: -334.763
where: short stacking energy: -139.157
Base-Backbone interact. energy: -1.681
local terms energy: -146.858333
where:
bonds (distance) C4'-P energy: -31.869
bonds (distance) P-C4' energy: -27.236
flat angles C4'-P-C4' energy: -31.134
flat angles P-C4'-P energy: -22.169
tors. eta vs tors. theta energy: -34.450
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: 6, replica: 2
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -463.510726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.510726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.531770 (E_RNA)
where:
Base-Base interactions energy: -320.553
where: short stacking energy: -128.389
Base-Backbone interact. energy: -0.681
local terms energy: -143.297928
where:
bonds (distance) C4'-P energy: -24.848
bonds (distance) P-C4' energy: -27.951
flat angles C4'-P-C4' energy: -31.759
flat angles P-C4'-P energy: -18.191
tors. eta vs tors. theta energy: -40.549
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: 7
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -432.643009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.643009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.866695 (E_RNA)
where:
Base-Base interactions energy: -308.297
where: short stacking energy: -132.599
Base-Backbone interact. energy: 0.762
local terms energy: -125.331466
where:
bonds (distance) C4'-P energy: -19.919
bonds (distance) P-C4' energy: -24.882
flat angles C4'-P-C4' energy: -31.559
flat angles P-C4'-P energy: -12.510
tors. eta vs tors. theta energy: -36.461
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -418.980555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.980555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.303711 (E_RNA)
where:
Base-Base interactions energy: -299.516
where: short stacking energy: -119.964
Base-Backbone interact. energy: -0.377
local terms energy: -119.411419
where:
bonds (distance) C4'-P energy: -14.206
bonds (distance) P-C4' energy: -26.818
flat angles C4'-P-C4' energy: -29.611
flat angles P-C4'-P energy: -17.026
tors. eta vs tors. theta energy: -31.751
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: 9, replica: 5
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -411.589890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.589890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.858446 (E_RNA)
where:
Base-Base interactions energy: -296.909
where: short stacking energy: -114.111
Base-Backbone interact. energy: -1.285
local terms energy: -113.663894
where:
bonds (distance) C4'-P energy: -29.759
bonds (distance) P-C4' energy: -20.527
flat angles C4'-P-C4' energy: -23.883
flat angles P-C4'-P energy: -13.782
tors. eta vs tors. theta energy: -25.713
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: 10, replica: 6
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -372.887882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.887882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.072622 (E_RNA)
where:
Base-Base interactions energy: -258.988
where: short stacking energy: -88.848
Base-Backbone interact. energy: -0.484
local terms energy: -113.600514
where:
bonds (distance) C4'-P energy: -23.021
bonds (distance) P-C4' energy: -29.018
flat angles C4'-P-C4' energy: -26.643
flat angles P-C4'-P energy: -14.578
tors. eta vs tors. theta energy: -20.341
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -540.509897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.509897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.916938 (E_RNA)
where:
Base-Base interactions energy: -366.216
where: short stacking energy: -145.212
Base-Backbone interact. energy: -0.318
local terms energy: -174.382748
where:
bonds (distance) C4'-P energy: -33.694
bonds (distance) P-C4' energy: -36.923
flat angles C4'-P-C4' energy: -35.415
flat angles P-C4'-P energy: -29.672
tors. eta vs tors. theta energy: -38.678
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -550.988696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.988696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.302466 (E_RNA)
where:
Base-Base interactions energy: -393.127
where: short stacking energy: -153.805
Base-Backbone interact. energy: -0.789
local terms energy: -157.386616
where:
bonds (distance) C4'-P energy: -33.590
bonds (distance) P-C4' energy: -23.725
flat angles C4'-P-C4' energy: -38.266
flat angles P-C4'-P energy: -21.497
tors. eta vs tors. theta energy: -40.308
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -519.044673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.044673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.117063 (E_RNA)
where:
Base-Base interactions energy: -359.521
where: short stacking energy: -155.770
Base-Backbone interact. energy: -0.397
local terms energy: -159.199140
where:
bonds (distance) C4'-P energy: -25.446
bonds (distance) P-C4' energy: -27.757
flat angles C4'-P-C4' energy: -37.246
flat angles P-C4'-P energy: -23.029
tors. eta vs tors. theta energy: -45.721
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: 10
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -485.044239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.044239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.474069 (E_RNA)
where:
Base-Base interactions energy: -327.605
where: short stacking energy: -141.816
Base-Backbone interact. energy: -0.251
local terms energy: -157.618195
where:
bonds (distance) C4'-P energy: -35.984
bonds (distance) P-C4' energy: -35.121
flat angles C4'-P-C4' energy: -28.650
flat angles P-C4'-P energy: -20.056
tors. eta vs tors. theta energy: -37.807
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -471.757237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.757237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.058248 (E_RNA)
where:
Base-Base interactions energy: -329.455
where: short stacking energy: -125.133
Base-Backbone interact. energy: 0.947
local terms energy: -143.550040
where:
bonds (distance) C4'-P energy: -25.089
bonds (distance) P-C4' energy: -31.530
flat angles C4'-P-C4' energy: -31.514
flat angles P-C4'-P energy: -23.326
tors. eta vs tors. theta energy: -32.091
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: 6, replica: 8
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -473.448952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.448952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.496594 (E_RNA)
where:
Base-Base interactions energy: -324.900
where: short stacking energy: -122.700
Base-Backbone interact. energy: -1.609
local terms energy: -146.988059
where:
bonds (distance) C4'-P energy: -29.847
bonds (distance) P-C4' energy: -30.632
flat angles C4'-P-C4' energy: -35.193
flat angles P-C4'-P energy: -19.154
tors. eta vs tors. theta energy: -32.162
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: 7, replica: 1
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -441.236798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.236798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.105415 (E_RNA)
where:
Base-Base interactions energy: -302.776
where: short stacking energy: -119.758
Base-Backbone interact. energy: 0.262
local terms energy: -139.591296
where:
bonds (distance) C4'-P energy: -27.059
bonds (distance) P-C4' energy: -24.041
flat angles C4'-P-C4' energy: -34.935
flat angles P-C4'-P energy: -16.061
tors. eta vs tors. theta energy: -37.495
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -436.364009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.364009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.668197 (E_RNA)
where:
Base-Base interactions energy: -311.597
where: short stacking energy: -125.597
Base-Backbone interact. energy: 4.199
local terms energy: -129.270186
where:
bonds (distance) C4'-P energy: -22.936
bonds (distance) P-C4' energy: -21.671
flat angles C4'-P-C4' energy: -26.999
flat angles P-C4'-P energy: -23.435
tors. eta vs tors. theta energy: -34.230
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -431.694782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.694782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.793972 (E_RNA)
where:
Base-Base interactions energy: -288.828
where: short stacking energy: -109.722
Base-Backbone interact. energy: -1.278
local terms energy: -141.688288
where:
bonds (distance) C4'-P energy: -31.810
bonds (distance) P-C4' energy: -28.021
flat angles C4'-P-C4' energy: -31.687
flat angles P-C4'-P energy: -19.716
tors. eta vs tors. theta energy: -30.454
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: 10, replica: 5
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -400.814790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.814790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.376640 (E_RNA)
where:
Base-Base interactions energy: -270.153
where: short stacking energy: -117.020
Base-Backbone interact. energy: -1.187
local terms energy: -130.036100
where:
bonds (distance) C4'-P energy: -26.488
bonds (distance) P-C4' energy: -26.770
flat angles C4'-P-C4' energy: -21.658
flat angles P-C4'-P energy: -23.227
tors. eta vs tors. theta energy: -31.892
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -537.377422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.377422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.984389 (E_RNA)
where:
Base-Base interactions energy: -377.038
where: short stacking energy: -144.375
Base-Backbone interact. energy: -0.009
local terms energy: -160.937783
where:
bonds (distance) C4'-P energy: -28.935
bonds (distance) P-C4' energy: -39.291
flat angles C4'-P-C4' energy: -36.034
flat angles P-C4'-P energy: -22.058
tors. eta vs tors. theta energy: -34.620
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -543.628937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.628937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.049488 (E_RNA)
where:
Base-Base interactions energy: -378.582
where: short stacking energy: -149.341
Base-Backbone interact. energy: -1.288
local terms energy: -164.179546
where:
bonds (distance) C4'-P energy: -31.721
bonds (distance) P-C4' energy: -38.125
flat angles C4'-P-C4' energy: -37.027
flat angles P-C4'-P energy: -22.948
tors. eta vs tors. theta energy: -34.358
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: 167
Temperature: 1.000000
Total energy: -508.123943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.123943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.685086 (E_RNA)
where:
Base-Base interactions energy: -356.629
where: short stacking energy: -137.768
Base-Backbone interact. energy: -0.705
local terms energy: -151.350364
where:
bonds (distance) C4'-P energy: -29.876
bonds (distance) P-C4' energy: -37.655
flat angles C4'-P-C4' energy: -27.126
flat angles P-C4'-P energy: -23.497
tors. eta vs tors. theta energy: -33.197
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: 4, replica: 2
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -509.543197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.543197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.547065 (E_RNA)
where:
Base-Base interactions energy: -341.632
where: short stacking energy: -141.391
Base-Backbone interact. energy: -0.855
local terms energy: -168.060467
where:
bonds (distance) C4'-P energy: -29.643
bonds (distance) P-C4' energy: -34.965
flat angles C4'-P-C4' energy: -36.970
flat angles P-C4'-P energy: -23.496
tors. eta vs tors. theta energy: -42.987
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -501.851368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.851368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.086452 (E_RNA)
where:
Base-Base interactions energy: -350.238
where: short stacking energy: -146.545
Base-Backbone interact. energy: 2.077
local terms energy: -153.925773
where:
bonds (distance) C4'-P energy: -23.103
bonds (distance) P-C4' energy: -30.975
flat angles C4'-P-C4' energy: -32.881
flat angles P-C4'-P energy: -27.460
tors. eta vs tors. theta energy: -39.507
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -482.789228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.789228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.343798 (E_RNA)
where:
Base-Base interactions energy: -333.911
where: short stacking energy: -134.645
Base-Backbone interact. energy: -1.086
local terms energy: -148.346704
where:
bonds (distance) C4'-P energy: -19.308
bonds (distance) P-C4' energy: -31.094
flat angles C4'-P-C4' energy: -37.398
flat angles P-C4'-P energy: -20.698
tors. eta vs tors. theta energy: -39.849
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: 7, replica: 1
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -433.768502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.768502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.531306 (E_RNA)
where:
Base-Base interactions energy: -308.868
where: short stacking energy: -119.996
Base-Backbone interact. energy: -0.764
local terms energy: -124.899790
where:
bonds (distance) C4'-P energy: -18.144
bonds (distance) P-C4' energy: -23.795
flat angles C4'-P-C4' energy: -31.761
flat angles P-C4'-P energy: -20.373
tors. eta vs tors. theta energy: -30.827
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: 8, replica: 7
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -440.356374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.356374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.154631 (E_RNA)
where:
Base-Base interactions energy: -304.408
where: short stacking energy: -129.226
Base-Backbone interact. energy: -0.215
local terms energy: -136.531824
where:
bonds (distance) C4'-P energy: -22.022
bonds (distance) P-C4' energy: -32.963
flat angles C4'-P-C4' energy: -29.438
flat angles P-C4'-P energy: -19.267
tors. eta vs tors. theta energy: -32.843
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -414.371723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.371723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.139182 (E_RNA)
where:
Base-Base interactions energy: -283.192
where: short stacking energy: -102.040
Base-Backbone interact. energy: -1.732
local terms energy: -130.215233
where:
bonds (distance) C4'-P energy: -26.980
bonds (distance) P-C4' energy: -27.781
flat angles C4'-P-C4' energy: -34.876
flat angles P-C4'-P energy: -11.996
tors. eta vs tors. theta energy: -28.582
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: 10, replica: 5
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -402.369059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.369059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.000623 (E_RNA)
where:
Base-Base interactions energy: -284.499
where: short stacking energy: -99.255
Base-Backbone interact. energy: -1.320
local terms energy: -117.180704
where:
bonds (distance) C4'-P energy: -23.803
bonds (distance) P-C4' energy: -29.843
flat angles C4'-P-C4' energy: -22.768
flat angles P-C4'-P energy: -12.583
tors. eta vs tors. theta energy: -28.184
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: 1, replica: 3
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -547.726884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.726884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.830570 (E_RNA)
where:
Base-Base interactions energy: -387.650
where: short stacking energy: -154.297
Base-Backbone interact. energy: -1.143
local terms energy: -159.038175
where:
bonds (distance) C4'-P energy: -31.527
bonds (distance) P-C4' energy: -32.434
flat angles C4'-P-C4' energy: -36.333
flat angles P-C4'-P energy: -24.314
tors. eta vs tors. theta energy: -34.430
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: 2, replica: 9
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -549.869229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.869229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.203191 (E_RNA)
where:
Base-Base interactions energy: -388.829
where: short stacking energy: -152.177
Base-Backbone interact. energy: -1.088
local terms energy: -160.286737
where:
bonds (distance) C4'-P energy: -32.848
bonds (distance) P-C4' energy: -28.745
flat angles C4'-P-C4' energy: -34.194
flat angles P-C4'-P energy: -23.899
tors. eta vs tors. theta energy: -40.602
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -501.301925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.301925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.610637 (E_RNA)
where:
Base-Base interactions energy: -343.176
where: short stacking energy: -145.370
Base-Backbone interact. energy: -0.799
local terms energy: -157.635346
where:
bonds (distance) C4'-P energy: -31.448
bonds (distance) P-C4' energy: -31.876
flat angles C4'-P-C4' energy: -31.362
flat angles P-C4'-P energy: -17.922
tors. eta vs tors. theta energy: -45.027
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: 4
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -499.481640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.481640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.211732 (E_RNA)
where:
Base-Base interactions energy: -351.806
where: short stacking energy: -136.957
Base-Backbone interact. energy: 0.462
local terms energy: -148.868339
where:
bonds (distance) C4'-P energy: -27.623
bonds (distance) P-C4' energy: -33.129
flat angles C4'-P-C4' energy: -26.583
flat angles P-C4'-P energy: -21.627
tors. eta vs tors. theta energy: -39.907
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -468.816069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.816069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.013843 (E_RNA)
where:
Base-Base interactions energy: -327.343
where: short stacking energy: -133.895
Base-Backbone interact. energy: -0.898
local terms energy: -140.773255
where:
bonds (distance) C4'-P energy: -23.493
bonds (distance) P-C4' energy: -26.988
flat angles C4'-P-C4' energy: -34.611
flat angles P-C4'-P energy: -18.058
tors. eta vs tors. theta energy: -37.622
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -479.499336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.499336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.542812 (E_RNA)
where:
Base-Base interactions energy: -349.609
where: short stacking energy: -148.925
Base-Backbone interact. energy: 1.478
local terms energy: -132.412438
where:
bonds (distance) C4'-P energy: -24.308
bonds (distance) P-C4' energy: -28.428
flat angles C4'-P-C4' energy: -26.913
flat angles P-C4'-P energy: -15.085
tors. eta vs tors. theta energy: -37.678
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: 7, replica: 1
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -445.550587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.550587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.805634 (E_RNA)
where:
Base-Base interactions energy: -309.245
where: short stacking energy: -124.694
Base-Backbone interact. energy: -0.409
local terms energy: -136.151029
where:
bonds (distance) C4'-P energy: -32.174
bonds (distance) P-C4' energy: -25.384
flat angles C4'-P-C4' energy: -29.708
flat angles P-C4'-P energy: -14.855
tors. eta vs tors. theta energy: -34.029
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -436.756478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.756478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.164402 (E_RNA)
where:
Base-Base interactions energy: -297.381
where: short stacking energy: -119.066
Base-Backbone interact. energy: 0.819
local terms energy: -140.602425
where:
bonds (distance) C4'-P energy: -31.728
bonds (distance) P-C4' energy: -30.802
flat angles C4'-P-C4' energy: -26.382
flat angles P-C4'-P energy: -19.142
tors. eta vs tors. theta energy: -32.549
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: 9, replica: 6
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -419.660831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.660831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.355333 (E_RNA)
where:
Base-Base interactions energy: -284.621
where: short stacking energy: -116.865
Base-Backbone interact. energy: -0.663
local terms energy: -136.071102
where:
bonds (distance) C4'-P energy: -32.700
bonds (distance) P-C4' energy: -30.695
flat angles C4'-P-C4' energy: -32.437
flat angles P-C4'-P energy: -15.810
tors. eta vs tors. theta energy: -24.429
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: 10, replica: 5
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -372.430851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.430851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.231673 (E_RNA)
where:
Base-Base interactions energy: -239.676
where: short stacking energy: -95.565
Base-Backbone interact. energy: -0.515
local terms energy: -133.041235
where:
bonds (distance) C4'-P energy: -31.243
bonds (distance) P-C4' energy: -33.251
flat angles C4'-P-C4' energy: -34.623
flat angles P-C4'-P energy: -11.078
tors. eta vs tors. theta energy: -22.846
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: 3
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -539.610365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.610365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.891135 (E_RNA)
where:
Base-Base interactions energy: -378.188
where: short stacking energy: -137.552
Base-Backbone interact. energy: -0.499
local terms energy: -161.204042
where:
bonds (distance) C4'-P energy: -36.556
bonds (distance) P-C4' energy: -34.959
flat angles C4'-P-C4' energy: -33.814
flat angles P-C4'-P energy: -15.190
tors. eta vs tors. theta energy: -40.685
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: 9
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -547.404363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.404363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.011692 (E_RNA)
where:
Base-Base interactions energy: -378.458
where: short stacking energy: -152.416
Base-Backbone interact. energy: -0.828
local terms energy: -168.725898
where:
bonds (distance) C4'-P energy: -35.489
bonds (distance) P-C4' energy: -30.775
flat angles C4'-P-C4' energy: -36.129
flat angles P-C4'-P energy: -27.217
tors. eta vs tors. theta energy: -39.116
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -513.574580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.574580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.830909 (E_RNA)
where:
Base-Base interactions energy: -352.614
where: short stacking energy: -151.308
Base-Backbone interact. energy: -0.935
local terms energy: -160.282308
where:
bonds (distance) C4'-P energy: -30.981
bonds (distance) P-C4' energy: -28.810
flat angles C4'-P-C4' energy: -37.268
flat angles P-C4'-P energy: -18.480
tors. eta vs tors. theta energy: -44.744
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: 8
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -492.690691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.690691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.966224 (E_RNA)
where:
Base-Base interactions energy: -332.598
where: short stacking energy: -136.605
Base-Backbone interact. energy: -0.636
local terms energy: -159.732395
where:
bonds (distance) C4'-P energy: -30.103
bonds (distance) P-C4' energy: -35.342
flat angles C4'-P-C4' energy: -32.551
flat angles P-C4'-P energy: -23.296
tors. eta vs tors. theta energy: -38.440
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -477.265450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.265450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.050588 (E_RNA)
where:
Base-Base interactions energy: -331.640
where: short stacking energy: -129.878
Base-Backbone interact. energy: 3.321
local terms energy: -149.731407
where:
bonds (distance) C4'-P energy: -32.998
bonds (distance) P-C4' energy: -20.629
flat angles C4'-P-C4' energy: -34.493
flat angles P-C4'-P energy: -22.469
tors. eta vs tors. theta energy: -39.143
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -463.784338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.784338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.311301 (E_RNA)
where:
Base-Base interactions energy: -315.897
where: short stacking energy: -134.525
Base-Backbone interact. energy: -1.144
local terms energy: -147.269851
where:
bonds (distance) C4'-P energy: -32.202
bonds (distance) P-C4' energy: -26.379
flat angles C4'-P-C4' energy: -31.396
flat angles P-C4'-P energy: -19.295
tors. eta vs tors. theta energy: -37.999
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: 1
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -465.994352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.994352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.152787 (E_RNA)
where:
Base-Base interactions energy: -322.438
where: short stacking energy: -123.852
Base-Backbone interact. energy: -1.313
local terms energy: -142.401477
where:
bonds (distance) C4'-P energy: -29.223
bonds (distance) P-C4' energy: -25.602
flat angles C4'-P-C4' energy: -34.304
flat angles P-C4'-P energy: -19.313
tors. eta vs tors. theta energy: -33.960
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: 8, replica: 6
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -444.538712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.538712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.317099 (E_RNA)
where:
Base-Base interactions energy: -304.919
where: short stacking energy: -113.058
Base-Backbone interact. energy: -2.368
local terms energy: -138.030854
where:
bonds (distance) C4'-P energy: -23.533
bonds (distance) P-C4' energy: -23.004
flat angles C4'-P-C4' energy: -31.162
flat angles P-C4'-P energy: -25.264
tors. eta vs tors. theta energy: -35.068
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -427.810065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.810065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.490385 (E_RNA)
where:
Base-Base interactions energy: -298.100
where: short stacking energy: -107.027
Base-Backbone interact. energy: -0.780
local terms energy: -129.609882
where:
bonds (distance) C4'-P energy: -22.316
bonds (distance) P-C4' energy: -34.032
flat angles C4'-P-C4' energy: -27.807
flat angles P-C4'-P energy: -17.266
tors. eta vs tors. theta energy: -28.189
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -412.596322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.596322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.099729 (E_RNA)
where:
Base-Base interactions energy: -277.663
where: short stacking energy: -120.183
Base-Backbone interact. energy: 1.052
local terms energy: -139.488885
where:
bonds (distance) C4'-P energy: -25.838
bonds (distance) P-C4' energy: -31.076
flat angles C4'-P-C4' energy: -24.262
flat angles P-C4'-P energy: -19.545
tors. eta vs tors. theta energy: -38.768
Dist. restrs. and SS energy: 3.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -554.917808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.917808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.594905 (E_RNA)
where:
Base-Base interactions energy: -396.298
where: short stacking energy: -152.768
Base-Backbone interact. energy: -0.365
local terms energy: -158.931220
where:
bonds (distance) C4'-P energy: -32.343
bonds (distance) P-C4' energy: -33.650
flat angles C4'-P-C4' energy: -36.708
flat angles P-C4'-P energy: -16.092
tors. eta vs tors. theta energy: -40.138
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: 2, replica: 9
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -549.869090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.869090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.112483 (E_RNA)
where:
Base-Base interactions energy: -402.899
where: short stacking energy: -155.850
Base-Backbone interact. energy: -1.179
local terms energy: -146.034633
where:
bonds (distance) C4'-P energy: -23.598
bonds (distance) P-C4' energy: -32.988
flat angles C4'-P-C4' energy: -32.492
flat angles P-C4'-P energy: -23.450
tors. eta vs tors. theta energy: -33.507
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: 2
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -515.745702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.745702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.247989 (E_RNA)
where:
Base-Base interactions energy: -362.671
where: short stacking energy: -151.854
Base-Backbone interact. energy: 0.308
local terms energy: -153.884631
where:
bonds (distance) C4'-P energy: -27.900
bonds (distance) P-C4' energy: -27.310
flat angles C4'-P-C4' energy: -36.694
flat angles P-C4'-P energy: -21.437
tors. eta vs tors. theta energy: -40.544
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: 8
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -495.753259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.753259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.037332 (E_RNA)
where:
Base-Base interactions energy: -335.930
where: short stacking energy: -129.188
Base-Backbone interact. energy: -1.380
local terms energy: -158.727181
where:
bonds (distance) C4'-P energy: -34.261
bonds (distance) P-C4' energy: -26.805
flat angles C4'-P-C4' energy: -33.319
flat angles P-C4'-P energy: -28.641
tors. eta vs tors. theta energy: -35.701
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -499.313564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.313564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.623996 (E_RNA)
where:
Base-Base interactions energy: -341.067
where: short stacking energy: -131.286
Base-Backbone interact. energy: -0.817
local terms energy: -157.740319
where:
bonds (distance) C4'-P energy: -31.213
bonds (distance) P-C4' energy: -33.649
flat angles C4'-P-C4' energy: -25.609
flat angles P-C4'-P energy: -27.285
tors. eta vs tors. theta energy: -39.984
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -454.005275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.005275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.544106 (E_RNA)
where:
Base-Base interactions energy: -315.791
where: short stacking energy: -129.308
Base-Backbone interact. energy: -0.895
local terms energy: -137.857421
where:
bonds (distance) C4'-P energy: -25.005
bonds (distance) P-C4' energy: -27.494
flat angles C4'-P-C4' energy: -32.804
flat angles P-C4'-P energy: -22.931
tors. eta vs tors. theta energy: -29.624
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: 1
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -456.427000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.427000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.406944 (E_RNA)
where:
Base-Base interactions energy: -310.640
where: short stacking energy: -120.885
Base-Backbone interact. energy: -1.335
local terms energy: -145.431968
where:
bonds (distance) C4'-P energy: -26.164
bonds (distance) P-C4' energy: -29.510
flat angles C4'-P-C4' energy: -34.691
flat angles P-C4'-P energy: -20.935
tors. eta vs tors. theta energy: -34.132
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: 170
Temperature: 1.250000
Total energy: -424.813285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.813285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.227729 (E_RNA)
where:
Base-Base interactions energy: -284.633
where: short stacking energy: -101.125
Base-Backbone interact. energy: 0.325
local terms energy: -140.920263
where:
bonds (distance) C4'-P energy: -33.059
bonds (distance) P-C4' energy: -30.180
flat angles C4'-P-C4' energy: -22.666
flat angles P-C4'-P energy: -28.051
tors. eta vs tors. theta energy: -26.965
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -401.976228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.976228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.232850 (E_RNA)
where:
Base-Base interactions energy: -268.864
where: short stacking energy: -96.958
Base-Backbone interact. energy: -1.951
local terms energy: -131.418427
where:
bonds (distance) C4'-P energy: -27.994
bonds (distance) P-C4' energy: -35.189
flat angles C4'-P-C4' energy: -28.401
flat angles P-C4'-P energy: -19.200
tors. eta vs tors. theta energy: -20.635
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -381.668313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.668313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.826515 (E_RNA)
where:
Base-Base interactions energy: -257.494
where: short stacking energy: -105.712
Base-Backbone interact. energy: -0.355
local terms energy: -124.978175
where:
bonds (distance) C4'-P energy: -20.530
bonds (distance) P-C4' energy: -22.586
flat angles C4'-P-C4' energy: -29.143
flat angles P-C4'-P energy: -18.975
tors. eta vs tors. theta energy: -33.745
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: 3
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -564.152060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.152060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.563843 (E_RNA)
where:
Base-Base interactions energy: -400.475
where: short stacking energy: -145.515
Base-Backbone interact. energy: -0.729
local terms energy: -163.359620
where:
bonds (distance) C4'-P energy: -35.888
bonds (distance) P-C4' energy: -31.150
flat angles C4'-P-C4' energy: -35.116
flat angles P-C4'-P energy: -20.091
tors. eta vs tors. theta energy: -41.114
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: 9
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -543.905941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.905941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.377687 (E_RNA)
where:
Base-Base interactions energy: -391.372
where: short stacking energy: -155.009
Base-Backbone interact. energy: -0.238
local terms energy: -152.767692
where:
bonds (distance) C4'-P energy: -25.868
bonds (distance) P-C4' energy: -33.985
flat angles C4'-P-C4' energy: -38.469
flat angles P-C4'-P energy: -14.632
tors. eta vs tors. theta energy: -39.813
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: 2
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -515.897372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.897372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.194545 (E_RNA)
where:
Base-Base interactions energy: -345.777
where: short stacking energy: -136.494
Base-Backbone interact. energy: -0.617
local terms energy: -169.799952
where:
bonds (distance) C4'-P energy: -30.256
bonds (distance) P-C4' energy: -33.798
flat angles C4'-P-C4' energy: -35.999
flat angles P-C4'-P energy: -28.243
tors. eta vs tors. theta energy: -41.504
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -496.798060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.798060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.598378 (E_RNA)
where:
Base-Base interactions energy: -345.725
where: short stacking energy: -140.690
Base-Backbone interact. energy: -0.767
local terms energy: -151.106915
where:
bonds (distance) C4'-P energy: -23.211
bonds (distance) P-C4' energy: -30.438
flat angles C4'-P-C4' energy: -33.088
flat angles P-C4'-P energy: -26.589
tors. eta vs tors. theta energy: -37.781
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -487.140429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.140429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.571534 (E_RNA)
where:
Base-Base interactions energy: -327.229
where: short stacking energy: -134.280
Base-Backbone interact. energy: -0.516
local terms energy: -159.827038
where:
bonds (distance) C4'-P energy: -31.477
bonds (distance) P-C4' energy: -26.104
flat angles C4'-P-C4' energy: -31.298
flat angles P-C4'-P energy: -29.291
tors. eta vs tors. theta energy: -41.656
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: 1
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -483.764010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.764010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.105394 (E_RNA)
where:
Base-Base interactions energy: -335.630
where: short stacking energy: -139.987
Base-Backbone interact. energy: -1.273
local terms energy: -147.202510
where:
bonds (distance) C4'-P energy: -30.410
bonds (distance) P-C4' energy: -29.839
flat angles C4'-P-C4' energy: -30.927
flat angles P-C4'-P energy: -23.622
tors. eta vs tors. theta energy: -32.404
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: 7, replica: 10
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -450.173658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.173658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.739265 (E_RNA)
where:
Base-Base interactions energy: -311.400
where: short stacking energy: -129.569
Base-Backbone interact. energy: -0.308
local terms energy: -139.031438
where:
bonds (distance) C4'-P energy: -34.504
bonds (distance) P-C4' energy: -33.965
flat angles C4'-P-C4' energy: -27.850
flat angles P-C4'-P energy: -13.055
tors. eta vs tors. theta energy: -29.658
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: 6
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -449.668488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.668488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.309253 (E_RNA)
where:
Base-Base interactions energy: -308.678
where: short stacking energy: -119.041
Base-Backbone interact. energy: -0.320
local terms energy: -141.312121
where:
bonds (distance) C4'-P energy: -28.173
bonds (distance) P-C4' energy: -32.734
flat angles C4'-P-C4' energy: -27.636
flat angles P-C4'-P energy: -19.119
tors. eta vs tors. theta energy: -33.649
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -408.996992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.996992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.134416 (E_RNA)
where:
Base-Base interactions energy: -278.942
where: short stacking energy: -106.041
Base-Backbone interact. energy: -0.381
local terms energy: -129.811183
where:
bonds (distance) C4'-P energy: -29.679
bonds (distance) P-C4' energy: -31.544
flat angles C4'-P-C4' energy: -24.593
flat angles P-C4'-P energy: -19.279
tors. eta vs tors. theta energy: -24.716
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -399.935660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.935660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.422837 (E_RNA)
where:
Base-Base interactions energy: -252.916
where: short stacking energy: -103.388
Base-Backbone interact. energy: -0.713
local terms energy: -146.793865
where:
bonds (distance) C4'-P energy: -29.384
bonds (distance) P-C4' energy: -31.059
flat angles C4'-P-C4' energy: -35.258
flat angles P-C4'-P energy: -27.819
tors. eta vs tors. theta energy: -23.274
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -563.729484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.729484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.900614 (E_RNA)
where:
Base-Base interactions energy: -409.133
where: short stacking energy: -149.880
Base-Backbone interact. energy: 1.769
local terms energy: -156.536710
where:
bonds (distance) C4'-P energy: -31.905
bonds (distance) P-C4' energy: -23.402
flat angles C4'-P-C4' energy: -41.549
flat angles P-C4'-P energy: -20.303
tors. eta vs tors. theta energy: -39.378
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: 2, replica: 9
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -546.885330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.885330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.212648 (E_RNA)
where:
Base-Base interactions energy: -386.538
where: short stacking energy: -148.443
Base-Backbone interact. energy: -1.078
local terms energy: -159.596211
where:
bonds (distance) C4'-P energy: -31.446
bonds (distance) P-C4' energy: -33.202
flat angles C4'-P-C4' energy: -37.811
flat angles P-C4'-P energy: -17.866
tors. eta vs tors. theta energy: -39.272
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: 2
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -514.671120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.671120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.305015 (E_RNA)
where:
Base-Base interactions energy: -358.109
where: short stacking energy: -148.737
Base-Backbone interact. energy: -0.841
local terms energy: -156.355781
where:
bonds (distance) C4'-P energy: -25.951
bonds (distance) P-C4' energy: -30.733
flat angles C4'-P-C4' energy: -38.545
flat angles P-C4'-P energy: -17.569
tors. eta vs tors. theta energy: -43.557
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: 4, replica: 8
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -492.361391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.361391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.716417 (E_RNA)
where:
Base-Base interactions energy: -330.656
where: short stacking energy: -128.506
Base-Backbone interact. energy: -0.522
local terms energy: -161.538813
where:
bonds (distance) C4'-P energy: -32.179
bonds (distance) P-C4' energy: -25.572
flat angles C4'-P-C4' energy: -35.341
flat angles P-C4'-P energy: -23.842
tors. eta vs tors. theta energy: -44.604
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: 1
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -491.334284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.334284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.141893 (E_RNA)
where:
Base-Base interactions energy: -343.967
where: short stacking energy: -140.299
Base-Backbone interact. energy: -0.997
local terms energy: -147.177798
where:
bonds (distance) C4'-P energy: -29.238
bonds (distance) P-C4' energy: -28.323
flat angles C4'-P-C4' energy: -24.462
flat angles P-C4'-P energy: -24.171
tors. eta vs tors. theta energy: -40.984
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: 6, replica: 4
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -477.757640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.757640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.390254 (E_RNA)
where:
Base-Base interactions energy: -329.977
where: short stacking energy: -141.388
Base-Backbone interact. energy: 0.030
local terms energy: -148.442581
where:
bonds (distance) C4'-P energy: -26.268
bonds (distance) P-C4' energy: -27.637
flat angles C4'-P-C4' energy: -33.773
flat angles P-C4'-P energy: -17.798
tors. eta vs tors. theta energy: -42.965
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: 6
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -429.737903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.737903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.030361 (E_RNA)
where:
Base-Base interactions energy: -292.023
where: short stacking energy: -110.135
Base-Backbone interact. energy: -1.546
local terms energy: -137.461439
where:
bonds (distance) C4'-P energy: -30.646
bonds (distance) P-C4' energy: -29.780
flat angles C4'-P-C4' energy: -27.191
flat angles P-C4'-P energy: -18.939
tors. eta vs tors. theta energy: -30.905
Dist. restrs. and SS energy: 1.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -436.703264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.703264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.138097 (E_RNA)
where:
Base-Base interactions energy: -306.457
where: short stacking energy: -129.594
Base-Backbone interact. energy: 2.287
local terms energy: -132.967617
where:
bonds (distance) C4'-P energy: -26.760
bonds (distance) P-C4' energy: -19.287
flat angles C4'-P-C4' energy: -28.002
flat angles P-C4'-P energy: -25.730
tors. eta vs tors. theta energy: -33.189
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -395.699002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.699002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.941075 (E_RNA)
where:
Base-Base interactions energy: -267.345
where: short stacking energy: -106.323
Base-Backbone interact. energy: -1.274
local terms energy: -128.322120
where:
bonds (distance) C4'-P energy: -17.112
bonds (distance) P-C4' energy: -31.541
flat angles C4'-P-C4' energy: -32.055
flat angles P-C4'-P energy: -17.577
tors. eta vs tors. theta energy: -30.037
Dist. restrs. and SS energy: 1.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -419.512111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.512111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.727289 (E_RNA)
where:
Base-Base interactions energy: -290.098
where: short stacking energy: -102.063
Base-Backbone interact. energy: -2.124
local terms energy: -127.505886
where:
bonds (distance) C4'-P energy: -28.866
bonds (distance) P-C4' energy: -30.658
flat angles C4'-P-C4' energy: -25.541
flat angles P-C4'-P energy: -13.721
tors. eta vs tors. theta energy: -28.720
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: 1, replica: 3
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -551.747211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.747211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.353260 (E_RNA)
where:
Base-Base interactions energy: -383.030
where: short stacking energy: -147.057
Base-Backbone interact. energy: -1.320
local terms energy: -168.003852
where:
bonds (distance) C4'-P energy: -36.662
bonds (distance) P-C4' energy: -36.041
flat angles C4'-P-C4' energy: -32.244
flat angles P-C4'-P energy: -24.269
tors. eta vs tors. theta energy: -38.789
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: 2, replica: 2
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -526.090863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.090863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.341116 (E_RNA)
where:
Base-Base interactions energy: -365.354
where: short stacking energy: -151.047
Base-Backbone interact. energy: -1.076
local terms energy: -159.910566
where:
bonds (distance) C4'-P energy: -25.461
bonds (distance) P-C4' energy: -29.046
flat angles C4'-P-C4' energy: -38.235
flat angles P-C4'-P energy: -24.198
tors. eta vs tors. theta energy: -42.971
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: 173
Temperature: 1.000000
Total energy: -538.090293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.090293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.039071 (E_RNA)
where:
Base-Base interactions energy: -387.378
where: short stacking energy: -148.124
Base-Backbone interact. energy: -1.197
local terms energy: -150.463351
where:
bonds (distance) C4'-P energy: -29.325
bonds (distance) P-C4' energy: -24.450
flat angles C4'-P-C4' energy: -37.232
flat angles P-C4'-P energy: -24.103
tors. eta vs tors. theta energy: -35.353
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -494.843087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.843087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.274185 (E_RNA)
where:
Base-Base interactions energy: -343.878
where: short stacking energy: -136.955
Base-Backbone interact. energy: -0.803
local terms energy: -150.593095
where:
bonds (distance) C4'-P energy: -28.741
bonds (distance) P-C4' energy: -29.965
flat angles C4'-P-C4' energy: -36.099
flat angles P-C4'-P energy: -20.524
tors. eta vs tors. theta energy: -35.263
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: 8
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -487.316237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.316237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.850984 (E_RNA)
where:
Base-Base interactions energy: -336.782
where: short stacking energy: -123.560
Base-Backbone interact. energy: -0.519
local terms energy: -150.549189
where:
bonds (distance) C4'-P energy: -31.024
bonds (distance) P-C4' energy: -28.181
flat angles C4'-P-C4' energy: -35.850
flat angles P-C4'-P energy: -18.893
tors. eta vs tors. theta energy: -36.601
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -485.931057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.931057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.517828 (E_RNA)
where:
Base-Base interactions energy: -327.236
where: short stacking energy: -122.941
Base-Backbone interact. energy: -1.862
local terms energy: -157.420218
where:
bonds (distance) C4'-P energy: -33.192
bonds (distance) P-C4' energy: -31.417
flat angles C4'-P-C4' energy: -30.069
flat angles P-C4'-P energy: -20.143
tors. eta vs tors. theta energy: -42.600
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: 6
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -432.704186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.704186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.062576 (E_RNA)
where:
Base-Base interactions energy: -295.277
where: short stacking energy: -114.980
Base-Backbone interact. energy: -0.443
local terms energy: -138.342311
where:
bonds (distance) C4'-P energy: -30.008
bonds (distance) P-C4' energy: -31.410
flat angles C4'-P-C4' energy: -24.275
flat angles P-C4'-P energy: -15.809
tors. eta vs tors. theta energy: -36.841
Dist. restrs. and SS energy: 1.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -423.619218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.619218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.827263 (E_RNA)
where:
Base-Base interactions energy: -294.375
where: short stacking energy: -130.428
Base-Backbone interact. energy: -2.100
local terms energy: -127.352131
where:
bonds (distance) C4'-P energy: -27.956
bonds (distance) P-C4' energy: -21.996
flat angles C4'-P-C4' energy: -30.968
flat angles P-C4'-P energy: -17.814
tors. eta vs tors. theta energy: -28.619
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -418.334067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.334067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.437319 (E_RNA)
where:
Base-Base interactions energy: -296.772
where: short stacking energy: -110.387
Base-Backbone interact. energy: -0.417
local terms energy: -121.248872
where:
bonds (distance) C4'-P energy: -20.747
bonds (distance) P-C4' energy: -32.719
flat angles C4'-P-C4' energy: -27.299
flat angles P-C4'-P energy: -11.181
tors. eta vs tors. theta energy: -29.302
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -402.706445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.706445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.318343 (E_RNA)
where:
Base-Base interactions energy: -292.058
where: short stacking energy: -107.625
Base-Backbone interact. energy: -0.442
local terms energy: -110.819114
where:
bonds (distance) C4'-P energy: -20.855
bonds (distance) P-C4' energy: -29.874
flat angles C4'-P-C4' energy: -25.733
flat angles P-C4'-P energy: -12.030
tors. eta vs tors. theta energy: -22.327
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: 1, replica: 2
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -523.796334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.796334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.384011 (E_RNA)
where:
Base-Base interactions energy: -353.838
where: short stacking energy: -153.825
Base-Backbone interact. energy: -1.579
local terms energy: -168.967868
where:
bonds (distance) C4'-P energy: -36.695
bonds (distance) P-C4' energy: -29.868
flat angles C4'-P-C4' energy: -34.736
flat angles P-C4'-P energy: -25.298
tors. eta vs tors. theta energy: -42.372
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: 3
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -554.621685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.621685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.159908 (E_RNA)
where:
Base-Base interactions energy: -395.423
where: short stacking energy: -151.149
Base-Backbone interact. energy: 4.796
local terms energy: -164.533085
where:
bonds (distance) C4'-P energy: -30.308
bonds (distance) P-C4' energy: -35.092
flat angles C4'-P-C4' energy: -35.374
flat angles P-C4'-P energy: -26.003
tors. eta vs tors. theta energy: -37.757
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: 174
Temperature: 1.000000
Total energy: -533.614933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.614933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.579097 (E_RNA)
where:
Base-Base interactions energy: -378.453
where: short stacking energy: -139.860
Base-Backbone interact. energy: -0.626
local terms energy: -155.500134
where:
bonds (distance) C4'-P energy: -34.571
bonds (distance) P-C4' energy: -27.749
flat angles C4'-P-C4' energy: -29.830
flat angles P-C4'-P energy: -21.457
tors. eta vs tors. theta energy: -41.892
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: 4, replica: 1
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -481.361311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.361311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.859822 (E_RNA)
where:
Base-Base interactions energy: -330.825
where: short stacking energy: -135.828
Base-Backbone interact. energy: -0.622
local terms energy: -150.412170
where:
bonds (distance) C4'-P energy: -33.411
bonds (distance) P-C4' energy: -32.052
flat angles C4'-P-C4' energy: -31.713
flat angles P-C4'-P energy: -16.737
tors. eta vs tors. theta energy: -36.499
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: 4
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -472.851176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.851176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.215682 (E_RNA)
where:
Base-Base interactions energy: -337.464
where: short stacking energy: -125.096
Base-Backbone interact. energy: -2.120
local terms energy: -134.631363
where:
bonds (distance) C4'-P energy: -30.580
bonds (distance) P-C4' energy: -27.227
flat angles C4'-P-C4' energy: -24.677
flat angles P-C4'-P energy: -19.344
tors. eta vs tors. theta energy: -32.803
Dist. restrs. and SS energy: 1.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -482.679075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.679075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.167590 (E_RNA)
where:
Base-Base interactions energy: -342.727
where: short stacking energy: -132.602
Base-Backbone interact. energy: -1.754
local terms energy: -139.686889
where:
bonds (distance) C4'-P energy: -30.969
bonds (distance) P-C4' energy: -32.150
flat angles C4'-P-C4' energy: -31.010
flat angles P-C4'-P energy: -12.760
tors. eta vs tors. theta energy: -32.798
Dist. restrs. and SS energy: 1.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -432.949142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.949142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.208878 (E_RNA)
where:
Base-Base interactions energy: -286.195
where: short stacking energy: -118.828
Base-Backbone interact. energy: -1.454
local terms energy: -145.559514
where:
bonds (distance) C4'-P energy: -32.239
bonds (distance) P-C4' energy: -30.152
flat angles C4'-P-C4' energy: -28.519
flat angles P-C4'-P energy: -20.816
tors. eta vs tors. theta energy: -33.835
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: 8, replica: 5
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -430.615114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.615114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.358319 (E_RNA)
where:
Base-Base interactions energy: -289.945
where: short stacking energy: -117.352
Base-Backbone interact. energy: -0.084
local terms energy: -141.328895
where:
bonds (distance) C4'-P energy: -29.409
bonds (distance) P-C4' energy: -33.144
flat angles C4'-P-C4' energy: -32.088
flat angles P-C4'-P energy: -14.496
tors. eta vs tors. theta energy: -32.192
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: 174
Temperature: 1.300000
Total energy: -413.387719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.387719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.047309 (E_RNA)
where:
Base-Base interactions energy: -289.145
where: short stacking energy: -112.901
Base-Backbone interact. energy: 0.574
local terms energy: -125.476700
where:
bonds (distance) C4'-P energy: -27.521
bonds (distance) P-C4' energy: -29.346
flat angles C4'-P-C4' energy: -23.931
flat angles P-C4'-P energy: -19.690
tors. eta vs tors. theta energy: -24.988
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: 10, replica: 7
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -402.012955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.012955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.986592 (E_RNA)
where:
Base-Base interactions energy: -275.744
where: short stacking energy: -116.952
Base-Backbone interact. energy: 0.569
local terms energy: -127.811659
where:
bonds (distance) C4'-P energy: -17.762
bonds (distance) P-C4' energy: -33.757
flat angles C4'-P-C4' energy: -33.189
flat angles P-C4'-P energy: -17.576
tors. eta vs tors. theta energy: -25.526
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: 2
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -535.190216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.190216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.448358 (E_RNA)
where:
Base-Base interactions energy: -366.417
where: short stacking energy: -142.944
Base-Backbone interact. energy: -0.430
local terms energy: -168.601935
where:
bonds (distance) C4'-P energy: -34.654
bonds (distance) P-C4' energy: -29.800
flat angles C4'-P-C4' energy: -34.148
flat angles P-C4'-P energy: -23.511
tors. eta vs tors. theta energy: -46.489
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: 9
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -554.544373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.544373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.036831 (E_RNA)
where:
Base-Base interactions energy: -398.232
where: short stacking energy: -149.340
Base-Backbone interact. energy: -0.500
local terms energy: -156.304960
where:
bonds (distance) C4'-P energy: -30.402
bonds (distance) P-C4' energy: -38.285
flat angles C4'-P-C4' energy: -30.556
flat angles P-C4'-P energy: -15.743
tors. eta vs tors. theta energy: -41.318
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -536.863914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.863914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.052328 (E_RNA)
where:
Base-Base interactions energy: -370.166
where: short stacking energy: -146.489
Base-Backbone interact. energy: -0.510
local terms energy: -166.375632
where:
bonds (distance) C4'-P energy: -32.939
bonds (distance) P-C4' energy: -34.339
flat angles C4'-P-C4' energy: -30.799
flat angles P-C4'-P energy: -25.855
tors. eta vs tors. theta energy: -42.444
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: 4
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -495.645034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.645034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.195197 (E_RNA)
where:
Base-Base interactions energy: -333.602
where: short stacking energy: -126.682
Base-Backbone interact. energy: 0.057
local terms energy: -162.650142
where:
bonds (distance) C4'-P energy: -33.103
bonds (distance) P-C4' energy: -34.363
flat angles C4'-P-C4' energy: -36.143
flat angles P-C4'-P energy: -24.531
tors. eta vs tors. theta energy: -34.511
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: 5, replica: 1
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -463.426821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.426821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.749629 (E_RNA)
where:
Base-Base interactions energy: -332.277
where: short stacking energy: -145.203
Base-Backbone interact. energy: -1.652
local terms energy: -131.820399
where:
bonds (distance) C4'-P energy: -29.030
bonds (distance) P-C4' energy: -21.775
flat angles C4'-P-C4' energy: -31.220
flat angles P-C4'-P energy: -16.099
tors. eta vs tors. theta energy: -33.697
Dist. restrs. and SS energy: 2.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -487.627101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.627101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.168809 (E_RNA)
where:
Base-Base interactions energy: -334.810
where: short stacking energy: -150.465
Base-Backbone interact. energy: -1.258
local terms energy: -152.101250
where:
bonds (distance) C4'-P energy: -27.582
bonds (distance) P-C4' energy: -32.010
flat angles C4'-P-C4' energy: -33.142
flat angles P-C4'-P energy: -20.487
tors. eta vs tors. theta energy: -38.880
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -426.281433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.281433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.818559 (E_RNA)
where:
Base-Base interactions energy: -276.775
where: short stacking energy: -113.152
Base-Backbone interact. energy: -2.423
local terms energy: -147.621088
where:
bonds (distance) C4'-P energy: -33.833
bonds (distance) P-C4' energy: -32.688
flat angles C4'-P-C4' energy: -30.215
flat angles P-C4'-P energy: -20.834
tors. eta vs tors. theta energy: -30.052
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: 5
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -433.242486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.242486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.544755 (E_RNA)
where:
Base-Base interactions energy: -295.432
where: short stacking energy: -116.750
Base-Backbone interact. energy: 0.039
local terms energy: -138.151541
where:
bonds (distance) C4'-P energy: -33.792
bonds (distance) P-C4' energy: -33.595
flat angles C4'-P-C4' energy: -28.634
flat angles P-C4'-P energy: -13.900
tors. eta vs tors. theta energy: -28.231
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -395.679418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.679418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.895642 (E_RNA)
where:
Base-Base interactions energy: -265.656
where: short stacking energy: -96.124
Base-Backbone interact. energy: 0.607
local terms energy: -130.845933
where:
bonds (distance) C4'-P energy: -34.038
bonds (distance) P-C4' energy: -23.131
flat angles C4'-P-C4' energy: -31.871
flat angles P-C4'-P energy: -20.671
tors. eta vs tors. theta energy: -21.136
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: 10, replica: 7
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -401.250175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.250175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.848877 (E_RNA)
where:
Base-Base interactions energy: -277.799
where: short stacking energy: -109.976
Base-Backbone interact. energy: -0.516
local terms energy: -123.533936
where:
bonds (distance) C4'-P energy: -28.313
bonds (distance) P-C4' energy: -22.294
flat angles C4'-P-C4' energy: -27.732
flat angles P-C4'-P energy: -21.351
tors. eta vs tors. theta energy: -23.844
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: 2
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -542.394567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.394567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.712875 (E_RNA)
where:
Base-Base interactions energy: -370.086
where: short stacking energy: -149.859
Base-Backbone interact. energy: -0.280
local terms energy: -172.347171
where:
bonds (distance) C4'-P energy: -38.556
bonds (distance) P-C4' energy: -37.401
flat angles C4'-P-C4' energy: -33.290
flat angles P-C4'-P energy: -18.178
tors. eta vs tors. theta energy: -44.922
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -520.214989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.214989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.635070 (E_RNA)
where:
Base-Base interactions energy: -363.647
where: short stacking energy: -151.269
Base-Backbone interact. energy: -0.400
local terms energy: -156.588004
where:
bonds (distance) C4'-P energy: -30.083
bonds (distance) P-C4' energy: -29.736
flat angles C4'-P-C4' energy: -32.066
flat angles P-C4'-P energy: -23.867
tors. eta vs tors. theta energy: -40.836
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -530.110812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.110812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.480315 (E_RNA)
where:
Base-Base interactions energy: -378.689
where: short stacking energy: -149.912
Base-Backbone interact. energy: 1.372
local terms energy: -153.163383
where:
bonds (distance) C4'-P energy: -23.698
bonds (distance) P-C4' energy: -32.217
flat angles C4'-P-C4' energy: -35.158
flat angles P-C4'-P energy: -24.011
tors. eta vs tors. theta energy: -38.080
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: 4, replica: 4
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -508.483959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.483959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.670122 (E_RNA)
where:
Base-Base interactions energy: -340.974
where: short stacking energy: -144.976
Base-Backbone interact. energy: -1.340
local terms energy: -166.356145
where:
bonds (distance) C4'-P energy: -31.237
bonds (distance) P-C4' energy: -33.172
flat angles C4'-P-C4' energy: -37.062
flat angles P-C4'-P energy: -24.328
tors. eta vs tors. theta energy: -40.557
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: 5, replica: 8
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -489.116298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.116298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.962296 (E_RNA)
where:
Base-Base interactions energy: -348.082
where: short stacking energy: -145.809
Base-Backbone interact. energy: -0.369
local terms energy: -141.510640
where:
bonds (distance) C4'-P energy: -22.752
bonds (distance) P-C4' energy: -37.595
flat angles C4'-P-C4' energy: -33.451
flat angles P-C4'-P energy: -12.441
tors. eta vs tors. theta energy: -35.272
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -435.732800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.732800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.309893 (E_RNA)
where:
Base-Base interactions energy: -297.625
where: short stacking energy: -123.506
Base-Backbone interact. energy: -0.463
local terms energy: -138.221908
where:
bonds (distance) C4'-P energy: -29.807
bonds (distance) P-C4' energy: -32.450
flat angles C4'-P-C4' energy: -28.702
flat angles P-C4'-P energy: -21.737
tors. eta vs tors. theta energy: -25.526
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -433.230126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.230126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.248046 (E_RNA)
where:
Base-Base interactions energy: -296.451
where: short stacking energy: -118.412
Base-Backbone interact. energy: -0.464
local terms energy: -139.333300
where:
bonds (distance) C4'-P energy: -31.240
bonds (distance) P-C4' energy: -28.631
flat angles C4'-P-C4' energy: -35.942
flat angles P-C4'-P energy: -12.272
tors. eta vs tors. theta energy: -31.249
Dist. restrs. and SS energy: 3.018 (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: 5
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -405.232169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.232169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.875855 (E_RNA)
where:
Base-Base interactions energy: -273.621
where: short stacking energy: -110.316
Base-Backbone interact. energy: -0.873
local terms energy: -131.381905
where:
bonds (distance) C4'-P energy: -32.113
bonds (distance) P-C4' energy: -22.821
flat angles C4'-P-C4' energy: -31.971
flat angles P-C4'-P energy: -21.494
tors. eta vs tors. theta energy: -22.984
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: 10
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -412.833466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.833466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.912185 (E_RNA)
where:
Base-Base interactions energy: -298.198
where: short stacking energy: -120.472
Base-Backbone interact. energy: -0.998
local terms energy: -113.716558
where:
bonds (distance) C4'-P energy: -25.427
bonds (distance) P-C4' energy: -21.580
flat angles C4'-P-C4' energy: -20.242
flat angles P-C4'-P energy: -15.963
tors. eta vs tors. theta energy: -30.506
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: 10, replica: 7
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -410.585996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.585996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.995920 (E_RNA)
where:
Base-Base interactions energy: -292.737
where: short stacking energy: -113.385
Base-Backbone interact. energy: 2.500
local terms energy: -128.759212
where:
bonds (distance) C4'-P energy: -28.743
bonds (distance) P-C4' energy: -25.947
flat angles C4'-P-C4' energy: -29.270
flat angles P-C4'-P energy: -18.016
tors. eta vs tors. theta energy: -26.783
Dist. restrs. and SS energy: 8.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -535.462675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.462675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.733992 (E_RNA)
where:
Base-Base interactions energy: -366.730
where: short stacking energy: -154.809
Base-Backbone interact. energy: -0.834
local terms energy: -168.169809
where:
bonds (distance) C4'-P energy: -31.983
bonds (distance) P-C4' energy: -34.176
flat angles C4'-P-C4' energy: -34.754
flat angles P-C4'-P energy: -24.930
tors. eta vs tors. theta energy: -42.326
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: 2, replica: 3
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -539.247131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.247131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.485950 (E_RNA)
where:
Base-Base interactions energy: -395.383
where: short stacking energy: -148.370
Base-Backbone interact. energy: 0.769
local terms energy: -144.872568
where:
bonds (distance) C4'-P energy: -32.156
bonds (distance) P-C4' energy: -23.275
flat angles C4'-P-C4' energy: -31.493
flat angles P-C4'-P energy: -19.891
tors. eta vs tors. theta energy: -38.058
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: 9
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -509.136330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.136330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.397707 (E_RNA)
where:
Base-Base interactions energy: -361.614
where: short stacking energy: -149.366
Base-Backbone interact. energy: -0.078
local terms energy: -147.705739
where:
bonds (distance) C4'-P energy: -29.279
bonds (distance) P-C4' energy: -21.611
flat angles C4'-P-C4' energy: -36.774
flat angles P-C4'-P energy: -14.392
tors. eta vs tors. theta energy: -45.650
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -524.057832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.057832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.649925 (E_RNA)
where:
Base-Base interactions energy: -360.475
where: short stacking energy: -159.045
Base-Backbone interact. energy: -0.504
local terms energy: -163.670161
where:
bonds (distance) C4'-P energy: -30.629
bonds (distance) P-C4' energy: -33.176
flat angles C4'-P-C4' energy: -37.677
flat angles P-C4'-P energy: -19.515
tors. eta vs tors. theta energy: -42.673
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: 8
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -482.665736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.665736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.486532 (E_RNA)
where:
Base-Base interactions energy: -328.983
where: short stacking energy: -130.775
Base-Backbone interact. energy: 1.655
local terms energy: -156.158650
where:
bonds (distance) C4'-P energy: -33.334
bonds (distance) P-C4' energy: -30.455
flat angles C4'-P-C4' energy: -35.540
flat angles P-C4'-P energy: -23.230
tors. eta vs tors. theta energy: -33.600
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: 6, replica: 1
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -444.585814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.585814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.932406 (E_RNA)
where:
Base-Base interactions energy: -305.524
where: short stacking energy: -119.502
Base-Backbone interact. energy: 0.441
local terms energy: -139.850166
where:
bonds (distance) C4'-P energy: -24.643
bonds (distance) P-C4' energy: -26.569
flat angles C4'-P-C4' energy: -39.854
flat angles P-C4'-P energy: -15.371
tors. eta vs tors. theta energy: -33.413
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: 6
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -451.416405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.416405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.212982 (E_RNA)
where:
Base-Base interactions energy: -321.625
where: short stacking energy: -105.901
Base-Backbone interact. energy: -0.489
local terms energy: -130.099212
where:
bonds (distance) C4'-P energy: -25.918
bonds (distance) P-C4' energy: -28.210
flat angles C4'-P-C4' energy: -35.023
flat angles P-C4'-P energy: -16.253
tors. eta vs tors. theta energy: -24.696
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -456.393466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.393466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.589986 (E_RNA)
where:
Base-Base interactions energy: -313.261
where: short stacking energy: -116.873
Base-Backbone interact. energy: -1.536
local terms energy: -141.792295
where:
bonds (distance) C4'-P energy: -32.973
bonds (distance) P-C4' energy: -19.491
flat angles C4'-P-C4' energy: -32.280
flat angles P-C4'-P energy: -24.456
tors. eta vs tors. theta energy: -32.592
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: 9, replica: 5
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -400.142318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.142318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.069289 (E_RNA)
where:
Base-Base interactions energy: -266.454
where: short stacking energy: -101.429
Base-Backbone interact. energy: -0.750
local terms energy: -133.865008
where:
bonds (distance) C4'-P energy: -27.397
bonds (distance) P-C4' energy: -27.380
flat angles C4'-P-C4' energy: -27.476
flat angles P-C4'-P energy: -19.851
tors. eta vs tors. theta energy: -31.761
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: 7
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -418.897380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.897380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.304181 (E_RNA)
where:
Base-Base interactions energy: -288.478
where: short stacking energy: -108.994
Base-Backbone interact. energy: 2.048
local terms energy: -132.874519
where:
bonds (distance) C4'-P energy: -22.383
bonds (distance) P-C4' energy: -30.843
flat angles C4'-P-C4' energy: -34.399
flat angles P-C4'-P energy: -19.781
tors. eta vs tors. theta energy: -25.468
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -555.918359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.918359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.148252 (E_RNA)
where:
Base-Base interactions energy: -402.020
where: short stacking energy: -162.520
Base-Backbone interact. energy: -0.292
local terms energy: -153.836927
where:
bonds (distance) C4'-P energy: -22.800
bonds (distance) P-C4' energy: -31.607
flat angles C4'-P-C4' energy: -35.277
flat angles P-C4'-P energy: -23.353
tors. eta vs tors. theta energy: -40.800
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: 2
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -534.941958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.941958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.201519 (E_RNA)
where:
Base-Base interactions energy: -359.836
where: short stacking energy: -154.928
Base-Backbone interact. energy: -1.092
local terms energy: -174.273629
where:
bonds (distance) C4'-P energy: -25.076
bonds (distance) P-C4' energy: -34.230
flat angles C4'-P-C4' energy: -41.594
flat angles P-C4'-P energy: -28.571
tors. eta vs tors. theta energy: -44.803
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -523.088087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.088087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.554889 (E_RNA)
where:
Base-Base interactions energy: -354.311
where: short stacking energy: -143.198
Base-Backbone interact. energy: -2.184
local terms energy: -167.060824
where:
bonds (distance) C4'-P energy: -30.929
bonds (distance) P-C4' energy: -37.683
flat angles C4'-P-C4' energy: -29.832
flat angles P-C4'-P energy: -25.560
tors. eta vs tors. theta energy: -43.057
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -508.175594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.175594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.299279 (E_RNA)
where:
Base-Base interactions energy: -350.164
where: short stacking energy: -138.920
Base-Backbone interact. energy: -2.189
local terms energy: -155.945859
where:
bonds (distance) C4'-P energy: -33.104
bonds (distance) P-C4' energy: -33.377
flat angles C4'-P-C4' energy: -31.410
flat angles P-C4'-P energy: -23.173
tors. eta vs tors. theta energy: -34.881
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: 5, replica: 8
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -484.752250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.752250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.511179 (E_RNA)
where:
Base-Base interactions energy: -335.582
where: short stacking energy: -136.457
Base-Backbone interact. energy: 0.198
local terms energy: -150.127999
where:
bonds (distance) C4'-P energy: -26.552
bonds (distance) P-C4' energy: -29.359
flat angles C4'-P-C4' energy: -30.304
flat angles P-C4'-P energy: -26.881
tors. eta vs tors. theta energy: -37.032
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -450.216128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.216128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.368971 (E_RNA)
where:
Base-Base interactions energy: -315.327
where: short stacking energy: -128.799
Base-Backbone interact. energy: -0.710
local terms energy: -134.332436
where:
bonds (distance) C4'-P energy: -24.042
bonds (distance) P-C4' energy: -36.434
flat angles C4'-P-C4' energy: -25.043
flat angles P-C4'-P energy: -21.252
tors. eta vs tors. theta energy: -27.562
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -448.422961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.422961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.336647 (E_RNA)
where:
Base-Base interactions energy: -300.004
where: short stacking energy: -121.478
Base-Backbone interact. energy: -0.357
local terms energy: -148.975011
where:
bonds (distance) C4'-P energy: -27.705
bonds (distance) P-C4' energy: -34.337
flat angles C4'-P-C4' energy: -34.363
flat angles P-C4'-P energy: -20.768
tors. eta vs tors. theta energy: -31.802
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: 10
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -444.872230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.872230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.474389 (E_RNA)
where:
Base-Base interactions energy: -303.293
where: short stacking energy: -123.369
Base-Backbone interact. energy: -0.873
local terms energy: -141.308459
where:
bonds (distance) C4'-P energy: -29.488
bonds (distance) P-C4' energy: -30.946
flat angles C4'-P-C4' energy: -30.902
flat angles P-C4'-P energy: -16.048
tors. eta vs tors. theta energy: -33.924
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: 7
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -415.606558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.606558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.244265 (E_RNA)
where:
Base-Base interactions energy: -292.609
where: short stacking energy: -108.391
Base-Backbone interact. energy: -0.736
local terms energy: -122.898918
where:
bonds (distance) C4'-P energy: -15.042
bonds (distance) P-C4' energy: -30.126
flat angles C4'-P-C4' energy: -28.822
flat angles P-C4'-P energy: -20.513
tors. eta vs tors. theta energy: -28.396
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: 5
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -381.749977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.749977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.129076 (E_RNA)
where:
Base-Base interactions energy: -259.289
where: short stacking energy: -92.750
Base-Backbone interact. energy: -0.282
local terms energy: -122.558181
where:
bonds (distance) C4'-P energy: -27.637
bonds (distance) P-C4' energy: -25.200
flat angles C4'-P-C4' energy: -29.591
flat angles P-C4'-P energy: -19.261
tors. eta vs tors. theta energy: -20.869
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -561.455012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.455012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.103102 (E_RNA)
where:
Base-Base interactions energy: -394.197
where: short stacking energy: -151.584
Base-Backbone interact. energy: 0.237
local terms energy: -168.143645
where:
bonds (distance) C4'-P energy: -30.357
bonds (distance) P-C4' energy: -33.140
flat angles C4'-P-C4' energy: -38.985
flat angles P-C4'-P energy: -22.187
tors. eta vs tors. theta energy: -43.474
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: 2, replica: 2
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -537.821790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.821790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.524859 (E_RNA)
where:
Base-Base interactions energy: -362.187
where: short stacking energy: -146.516
Base-Backbone interact. energy: -0.288
local terms energy: -176.050749
where:
bonds (distance) C4'-P energy: -32.762
bonds (distance) P-C4' energy: -35.092
flat angles C4'-P-C4' energy: -37.213
flat angles P-C4'-P energy: -28.559
tors. eta vs tors. theta energy: -42.425
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -521.333091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.333091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.526489 (E_RNA)
where:
Base-Base interactions energy: -354.159
where: short stacking energy: -149.602
Base-Backbone interact. energy: -0.170
local terms energy: -167.197525
where:
bonds (distance) C4'-P energy: -33.442
bonds (distance) P-C4' energy: -38.092
flat angles C4'-P-C4' energy: -30.006
flat angles P-C4'-P energy: -21.642
tors. eta vs tors. theta energy: -44.015
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -507.600434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.600434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.742193 (E_RNA)
where:
Base-Base interactions energy: -342.375
where: short stacking energy: -145.334
Base-Backbone interact. energy: -1.619
local terms energy: -163.748830
where:
bonds (distance) C4'-P energy: -31.754
bonds (distance) P-C4' energy: -31.109
flat angles C4'-P-C4' energy: -34.946
flat angles P-C4'-P energy: -23.368
tors. eta vs tors. theta energy: -42.572
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: 8
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -489.330847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.330847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.758966 (E_RNA)
where:
Base-Base interactions energy: -333.284
where: short stacking energy: -132.361
Base-Backbone interact. energy: 0.136
local terms energy: -156.610943
where:
bonds (distance) C4'-P energy: -29.286
bonds (distance) P-C4' energy: -29.418
flat angles C4'-P-C4' energy: -33.990
flat angles P-C4'-P energy: -25.442
tors. eta vs tors. theta energy: -38.475
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -466.645436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.645436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.967376 (E_RNA)
where:
Base-Base interactions energy: -313.050
where: short stacking energy: -140.740
Base-Backbone interact. energy: 1.023
local terms energy: -155.940303
where:
bonds (distance) C4'-P energy: -33.146
bonds (distance) P-C4' energy: -32.798
flat angles C4'-P-C4' energy: -35.195
flat angles P-C4'-P energy: -19.338
tors. eta vs tors. theta energy: -35.463
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: 7, replica: 1
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -435.726368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.726368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.544295 (E_RNA)
where:
Base-Base interactions energy: -298.476
where: short stacking energy: -123.047
Base-Backbone interact. energy: -0.402
local terms energy: -137.666213
where:
bonds (distance) C4'-P energy: -25.614
bonds (distance) P-C4' energy: -29.409
flat angles C4'-P-C4' energy: -33.815
flat angles P-C4'-P energy: -15.554
tors. eta vs tors. theta energy: -33.274
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -450.977604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.977604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.268014 (E_RNA)
where:
Base-Base interactions energy: -299.159
where: short stacking energy: -109.493
Base-Backbone interact. energy: -1.873
local terms energy: -150.236254
where:
bonds (distance) C4'-P energy: -29.422
bonds (distance) P-C4' energy: -32.333
flat angles C4'-P-C4' energy: -34.005
flat angles P-C4'-P energy: -26.591
tors. eta vs tors. theta energy: -27.885
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -424.203345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.203345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.839290 (E_RNA)
where:
Base-Base interactions energy: -298.870
where: short stacking energy: -116.969
Base-Backbone interact. energy: -1.065
local terms energy: -124.904278
where:
bonds (distance) C4'-P energy: -26.835
bonds (distance) P-C4' energy: -20.036
flat angles C4'-P-C4' energy: -34.867
flat angles P-C4'-P energy: -12.388
tors. eta vs tors. theta energy: -30.778
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: 10, replica: 5
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -371.503710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.503710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.839162 (E_RNA)
where:
Base-Base interactions energy: -254.203
where: short stacking energy: -97.960
Base-Backbone interact. energy: -0.846
local terms energy: -116.790433
where:
bonds (distance) C4'-P energy: -14.074
bonds (distance) P-C4' energy: -34.330
flat angles C4'-P-C4' energy: -26.004
flat angles P-C4'-P energy: -20.532
tors. eta vs tors. theta energy: -21.851
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: 3
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -557.549105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.549105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.706527 (E_RNA)
where:
Base-Base interactions energy: -393.683
where: short stacking energy: -155.057
Base-Backbone interact. energy: 0.774
local terms energy: -164.798238
where:
bonds (distance) C4'-P energy: -32.325
bonds (distance) P-C4' energy: -34.286
flat angles C4'-P-C4' energy: -37.075
flat angles P-C4'-P energy: -20.661
tors. eta vs tors. theta energy: -40.452
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: 2
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -519.456789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.456789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.581078 (E_RNA)
where:
Base-Base interactions energy: -358.745
where: short stacking energy: -153.887
Base-Backbone interact. energy: 2.012
local terms energy: -162.847977
where:
bonds (distance) C4'-P energy: -28.253
bonds (distance) P-C4' energy: -31.765
flat angles C4'-P-C4' energy: -35.630
flat angles P-C4'-P energy: -22.060
tors. eta vs tors. theta energy: -45.140
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: 4
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -517.048625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.048625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.681338 (E_RNA)
where:
Base-Base interactions energy: -348.028
where: short stacking energy: -148.783
Base-Backbone interact. energy: -1.530
local terms energy: -168.122875
where:
bonds (distance) C4'-P energy: -27.770
bonds (distance) P-C4' energy: -30.983
flat angles C4'-P-C4' energy: -37.425
flat angles P-C4'-P energy: -25.937
tors. eta vs tors. theta energy: -46.008
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: 9
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -487.154786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.154786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.590796 (E_RNA)
where:
Base-Base interactions energy: -332.447
where: short stacking energy: -137.310
Base-Backbone interact. energy: -0.570
local terms energy: -154.573283
where:
bonds (distance) C4'-P energy: -29.188
bonds (distance) P-C4' energy: -34.854
flat angles C4'-P-C4' energy: -37.385
flat angles P-C4'-P energy: -15.207
tors. eta vs tors. theta energy: -37.939
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -491.988143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.988143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.166121 (E_RNA)
where:
Base-Base interactions energy: -338.921
where: short stacking energy: -135.186
Base-Backbone interact. energy: -1.161
local terms energy: -152.084203
where:
bonds (distance) C4'-P energy: -28.438
bonds (distance) P-C4' energy: -30.095
flat angles C4'-P-C4' energy: -36.200
flat angles P-C4'-P energy: -17.036
tors. eta vs tors. theta energy: -40.315
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: 6, replica: 8
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -502.712621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.712621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.288011 (E_RNA)
where:
Base-Base interactions energy: -342.945
where: short stacking energy: -144.267
Base-Backbone interact. energy: 1.051
local terms energy: -161.393634
where:
bonds (distance) C4'-P energy: -28.096
bonds (distance) P-C4' energy: -28.517
flat angles C4'-P-C4' energy: -41.803
flat angles P-C4'-P energy: -21.148
tors. eta vs tors. theta energy: -41.830
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: 7, replica: 10
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -445.208979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.208979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.537381 (E_RNA)
where:
Base-Base interactions energy: -304.987
where: short stacking energy: -118.963
Base-Backbone interact. energy: -0.748
local terms energy: -139.803089
where:
bonds (distance) C4'-P energy: -32.535
bonds (distance) P-C4' energy: -23.900
flat angles C4'-P-C4' energy: -34.422
flat angles P-C4'-P energy: -18.344
tors. eta vs tors. theta energy: -30.603
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -426.601642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.601642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.215699 (E_RNA)
where:
Base-Base interactions energy: -292.932
where: short stacking energy: -126.334
Base-Backbone interact. energy: -1.566
local terms energy: -132.717920
where:
bonds (distance) C4'-P energy: -23.768
bonds (distance) P-C4' energy: -29.907
flat angles C4'-P-C4' energy: -30.904
flat angles P-C4'-P energy: -16.062
tors. eta vs tors. theta energy: -32.076
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: 5
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -399.366906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.366906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.873695 (E_RNA)
where:
Base-Base interactions energy: -287.114
where: short stacking energy: -104.682
Base-Backbone interact. energy: -0.768
local terms energy: -112.992663
where:
bonds (distance) C4'-P energy: -28.291
bonds (distance) P-C4' energy: -27.368
flat angles C4'-P-C4' energy: -19.307
flat angles P-C4'-P energy: -12.885
tors. eta vs tors. theta energy: -25.142
Dist. restrs. and SS energy: 1.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -412.424429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.424429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.824943 (E_RNA)
where:
Base-Base interactions energy: -282.832
where: short stacking energy: -110.478
Base-Backbone interact. energy: 0.876
local terms energy: -130.869202
where:
bonds (distance) C4'-P energy: -20.734
bonds (distance) P-C4' energy: -33.234
flat angles C4'-P-C4' energy: -24.624
flat angles P-C4'-P energy: -23.878
tors. eta vs tors. theta energy: -28.400
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: 1, replica: 3
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -557.526165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.526165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.304736 (E_RNA)
where:
Base-Base interactions energy: -390.795
where: short stacking energy: -153.079
Base-Backbone interact. energy: 2.683
local terms energy: -170.192373
where:
bonds (distance) C4'-P energy: -30.799
bonds (distance) P-C4' energy: -36.120
flat angles C4'-P-C4' energy: -37.944
flat angles P-C4'-P energy: -20.760
tors. eta vs tors. theta energy: -44.570
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -532.172301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.172301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.537579 (E_RNA)
where:
Base-Base interactions energy: -368.860
where: short stacking energy: -151.044
Base-Backbone interact. energy: -1.199
local terms energy: -162.478622
where:
bonds (distance) C4'-P energy: -37.783
bonds (distance) P-C4' energy: -28.932
flat angles C4'-P-C4' energy: -37.260
flat angles P-C4'-P energy: -16.632
tors. eta vs tors. theta energy: -41.872
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -518.555867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.555867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.050436 (E_RNA)
where:
Base-Base interactions energy: -354.285
where: short stacking energy: -140.138
Base-Backbone interact. energy: -1.402
local terms energy: -163.363554
where:
bonds (distance) C4'-P energy: -27.917
bonds (distance) P-C4' energy: -35.389
flat angles C4'-P-C4' energy: -37.721
flat angles P-C4'-P energy: -22.050
tors. eta vs tors. theta energy: -40.287
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -492.286745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.286745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.035195 (E_RNA)
where:
Base-Base interactions energy: -329.746
where: short stacking energy: -139.723
Base-Backbone interact. energy: -1.617
local terms energy: -161.671373
where:
bonds (distance) C4'-P energy: -29.822
bonds (distance) P-C4' energy: -32.208
flat angles C4'-P-C4' energy: -38.173
flat angles P-C4'-P energy: -26.173
tors. eta vs tors. theta energy: -35.296
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -481.255884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.255884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.747518 (E_RNA)
where:
Base-Base interactions energy: -325.297
where: short stacking energy: -134.375
Base-Backbone interact. energy: -0.552
local terms energy: -156.898226
where:
bonds (distance) C4'-P energy: -30.819
bonds (distance) P-C4' energy: -32.178
flat angles C4'-P-C4' energy: -36.504
flat angles P-C4'-P energy: -22.268
tors. eta vs tors. theta energy: -35.129
Dist. restrs. and SS energy: 1.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -475.276248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.276248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.257174 (E_RNA)
where:
Base-Base interactions energy: -341.878
where: short stacking energy: -132.390
Base-Backbone interact. energy: -1.320
local terms energy: -133.058789
where:
bonds (distance) C4'-P energy: -19.074
bonds (distance) P-C4' energy: -30.032
flat angles C4'-P-C4' energy: -23.123
flat angles P-C4'-P energy: -16.119
tors. eta vs tors. theta energy: -44.710
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: 10
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -442.154389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.154389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.323532 (E_RNA)
where:
Base-Base interactions energy: -296.668
where: short stacking energy: -98.040
Base-Backbone interact. energy: -1.127
local terms energy: -144.528552
where:
bonds (distance) C4'-P energy: -29.885
bonds (distance) P-C4' energy: -31.938
flat angles C4'-P-C4' energy: -33.438
flat angles P-C4'-P energy: -21.307
tors. eta vs tors. theta energy: -27.960
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -435.404632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.404632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.322762 (E_RNA)
where:
Base-Base interactions energy: -299.031
where: short stacking energy: -125.395
Base-Backbone interact. energy: -0.136
local terms energy: -137.155574
where:
bonds (distance) C4'-P energy: -34.443
bonds (distance) P-C4' energy: -21.086
flat angles C4'-P-C4' energy: -29.244
flat angles P-C4'-P energy: -20.147
tors. eta vs tors. theta energy: -32.235
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: 9, replica: 5
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -416.191097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.191097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.647638 (E_RNA)
where:
Base-Base interactions energy: -288.326
where: short stacking energy: -111.114
Base-Backbone interact. energy: -0.861
local terms energy: -127.460546
where:
bonds (distance) C4'-P energy: -25.368
bonds (distance) P-C4' energy: -27.268
flat angles C4'-P-C4' energy: -28.071
flat angles P-C4'-P energy: -17.928
tors. eta vs tors. theta energy: -28.826
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: 10, replica: 7
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -426.992744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.992744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.100129 (E_RNA)
where:
Base-Base interactions energy: -315.188
where: short stacking energy: -123.875
Base-Backbone interact. energy: -0.009
local terms energy: -112.903185
where:
bonds (distance) C4'-P energy: -14.059
bonds (distance) P-C4' energy: -24.338
flat angles C4'-P-C4' energy: -27.643
flat angles P-C4'-P energy: -12.153
tors. eta vs tors. theta energy: -34.710
Dist. restrs. and SS energy: 1.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -555.727472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.727472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.795637 (E_RNA)
where:
Base-Base interactions energy: -400.123
where: short stacking energy: -150.206
Base-Backbone interact. energy: -0.123
local terms energy: -155.549616
where:
bonds (distance) C4'-P energy: -29.419
bonds (distance) P-C4' energy: -33.433
flat angles C4'-P-C4' energy: -37.720
flat angles P-C4'-P energy: -16.216
tors. eta vs tors. theta energy: -38.762
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -526.652207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.652207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.102404 (E_RNA)
where:
Base-Base interactions energy: -361.371
where: short stacking energy: -154.461
Base-Backbone interact. energy: -1.145
local terms energy: -164.585838
where:
bonds (distance) C4'-P energy: -35.729
bonds (distance) P-C4' energy: -30.430
flat angles C4'-P-C4' energy: -34.006
flat angles P-C4'-P energy: -20.998
tors. eta vs tors. theta energy: -43.424
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: 3, replica: 2
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -511.076846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.076846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.352751 (E_RNA)
where:
Base-Base interactions energy: -344.148
where: short stacking energy: -145.088
Base-Backbone interact. energy: -2.190
local terms energy: -165.014532
where:
bonds (distance) C4'-P energy: -33.349
bonds (distance) P-C4' energy: -31.588
flat angles C4'-P-C4' energy: -37.066
flat angles P-C4'-P energy: -19.718
tors. eta vs tors. theta energy: -43.293
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: 9
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -484.438407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.438407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.697293 (E_RNA)
where:
Base-Base interactions energy: -344.031
where: short stacking energy: -141.058
Base-Backbone interact. energy: -1.363
local terms energy: -139.303117
where:
bonds (distance) C4'-P energy: -23.588
bonds (distance) P-C4' energy: -28.287
flat angles C4'-P-C4' energy: -37.373
flat angles P-C4'-P energy: -15.524
tors. eta vs tors. theta energy: -34.530
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -493.228575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.228575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.675702 (E_RNA)
where:
Base-Base interactions energy: -336.078
where: short stacking energy: -129.690
Base-Backbone interact. energy: -0.057
local terms energy: -157.541025
where:
bonds (distance) C4'-P energy: -32.285
bonds (distance) P-C4' energy: -29.260
flat angles C4'-P-C4' energy: -38.099
flat angles P-C4'-P energy: -21.884
tors. eta vs tors. theta energy: -36.013
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: 6, replica: 6
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -474.188590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.188590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.902934 (E_RNA)
where:
Base-Base interactions energy: -329.318
where: short stacking energy: -132.514
Base-Backbone interact. energy: -1.326
local terms energy: -144.258972
where:
bonds (distance) C4'-P energy: -34.160
bonds (distance) P-C4' energy: -27.796
flat angles C4'-P-C4' energy: -29.832
flat angles P-C4'-P energy: -16.924
tors. eta vs tors. theta energy: -35.546
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -442.313209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.313209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.840575 (E_RNA)
where:
Base-Base interactions energy: -296.376
where: short stacking energy: -117.677
Base-Backbone interact. energy: -0.248
local terms energy: -146.216496
where:
bonds (distance) C4'-P energy: -21.722
bonds (distance) P-C4' energy: -34.977
flat angles C4'-P-C4' energy: -35.357
flat angles P-C4'-P energy: -23.216
tors. eta vs tors. theta energy: -30.945
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: 1
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -464.972842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.972842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.376405 (E_RNA)
where:
Base-Base interactions energy: -315.018
where: short stacking energy: -124.552
Base-Backbone interact. energy: -0.275
local terms energy: -150.083379
where:
bonds (distance) C4'-P energy: -29.994
bonds (distance) P-C4' energy: -31.106
flat angles C4'-P-C4' energy: -29.221
flat angles P-C4'-P energy: -17.505
tors. eta vs tors. theta energy: -42.257
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: 9, replica: 7
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -434.782198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.782198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.491616 (E_RNA)
where:
Base-Base interactions energy: -315.013
where: short stacking energy: -119.734
Base-Backbone interact. energy: -0.890
local terms energy: -119.587922
where:
bonds (distance) C4'-P energy: -14.556
bonds (distance) P-C4' energy: -29.858
flat angles C4'-P-C4' energy: -27.635
flat angles P-C4'-P energy: -18.290
tors. eta vs tors. theta energy: -29.250
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -404.405901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.405901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.952476 (E_RNA)
where:
Base-Base interactions energy: -269.907
where: short stacking energy: -106.116
Base-Backbone interact. energy: 0.594
local terms energy: -135.639274
where:
bonds (distance) C4'-P energy: -26.911
bonds (distance) P-C4' energy: -23.407
flat angles C4'-P-C4' energy: -29.335
flat angles P-C4'-P energy: -22.816
tors. eta vs tors. theta energy: -33.171
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -560.035475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.035475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.444387 (E_RNA)
where:
Base-Base interactions energy: -396.777
where: short stacking energy: -149.231
Base-Backbone interact. energy: -1.627
local terms energy: -162.039561
where:
bonds (distance) C4'-P energy: -31.482
bonds (distance) P-C4' energy: -30.969
flat angles C4'-P-C4' energy: -36.513
flat angles P-C4'-P energy: -23.672
tors. eta vs tors. theta energy: -39.404
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: 2
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -516.149834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.149834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.533553 (E_RNA)
where:
Base-Base interactions energy: -341.126
where: short stacking energy: -146.046
Base-Backbone interact. energy: -0.675
local terms energy: -174.732509
where:
bonds (distance) C4'-P energy: -35.916
bonds (distance) P-C4' energy: -35.155
flat angles C4'-P-C4' energy: -35.044
flat angles P-C4'-P energy: -26.112
tors. eta vs tors. theta energy: -42.506
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: 4
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -512.702292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.702292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.110669 (E_RNA)
where:
Base-Base interactions energy: -352.034
where: short stacking energy: -151.577
Base-Backbone interact. energy: -0.454
local terms energy: -160.622055
where:
bonds (distance) C4'-P energy: -27.099
bonds (distance) P-C4' energy: -34.439
flat angles C4'-P-C4' energy: -31.041
flat angles P-C4'-P energy: -25.944
tors. eta vs tors. theta energy: -42.100
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -469.587392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.587392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.654580 (E_RNA)
where:
Base-Base interactions energy: -323.665
where: short stacking energy: -132.825
Base-Backbone interact. energy: -0.933
local terms energy: -146.057025
where:
bonds (distance) C4'-P energy: -24.775
bonds (distance) P-C4' energy: -32.617
flat angles C4'-P-C4' energy: -31.134
flat angles P-C4'-P energy: -17.689
tors. eta vs tors. theta energy: -39.841
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: 5, replica: 9
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -480.966088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.966088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.212881 (E_RNA)
where:
Base-Base interactions energy: -328.321
where: short stacking energy: -125.948
Base-Backbone interact. energy: 1.171
local terms energy: -154.063063
where:
bonds (distance) C4'-P energy: -35.668
bonds (distance) P-C4' energy: -38.443
flat angles C4'-P-C4' energy: -26.152
flat angles P-C4'-P energy: -22.279
tors. eta vs tors. theta energy: -31.521
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: 183
Temperature: 1.150000
Total energy: -456.088772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.088772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.356766 (E_RNA)
where:
Base-Base interactions energy: -309.201
where: short stacking energy: -130.437
Base-Backbone interact. energy: 0.104
local terms energy: -147.259846
where:
bonds (distance) C4'-P energy: -29.875
bonds (distance) P-C4' energy: -32.646
flat angles C4'-P-C4' energy: -26.407
flat angles P-C4'-P energy: -22.100
tors. eta vs tors. theta energy: -36.232
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: 6
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -455.276096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.276096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.524639 (E_RNA)
where:
Base-Base interactions energy: -318.828
where: short stacking energy: -116.055
Base-Backbone interact. energy: -1.281
local terms energy: -135.415019
where:
bonds (distance) C4'-P energy: -19.666
bonds (distance) P-C4' energy: -34.021
flat angles C4'-P-C4' energy: -34.227
flat angles P-C4'-P energy: -21.303
tors. eta vs tors. theta energy: -26.198
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: 8, replica: 1
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -439.381584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.381584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.423757 (E_RNA)
where:
Base-Base interactions energy: -288.496
where: short stacking energy: -120.745
Base-Backbone interact. energy: -0.275
local terms energy: -151.652719
where:
bonds (distance) C4'-P energy: -26.924
bonds (distance) P-C4' energy: -31.336
flat angles C4'-P-C4' energy: -36.788
flat angles P-C4'-P energy: -23.978
tors. eta vs tors. theta energy: -32.626
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: 9, replica: 7
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -416.736196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.736196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.990999 (E_RNA)
where:
Base-Base interactions energy: -295.790
where: short stacking energy: -124.097
Base-Backbone interact. energy: 0.623
local terms energy: -122.823949
where:
bonds (distance) C4'-P energy: -20.837
bonds (distance) P-C4' energy: -28.685
flat angles C4'-P-C4' energy: -25.616
flat angles P-C4'-P energy: -18.160
tors. eta vs tors. theta energy: -29.526
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: 10, replica: 5
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -389.771061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.771061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.847671 (E_RNA)
where:
Base-Base interactions energy: -266.917
where: short stacking energy: -103.181
Base-Backbone interact. energy: 1.990
local terms energy: -125.920771
where:
bonds (distance) C4'-P energy: -27.106
bonds (distance) P-C4' energy: -30.097
flat angles C4'-P-C4' energy: -34.385
flat angles P-C4'-P energy: -13.760
tors. eta vs tors. theta energy: -20.573
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: 1, replica: 3
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -555.137180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.137180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.422152 (E_RNA)
where:
Base-Base interactions energy: -396.242
where: short stacking energy: -159.129
Base-Backbone interact. energy: -0.711
local terms energy: -158.469494
where:
bonds (distance) C4'-P energy: -35.295
bonds (distance) P-C4' energy: -30.386
flat angles C4'-P-C4' energy: -34.358
flat angles P-C4'-P energy: -19.035
tors. eta vs tors. theta energy: -39.396
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: 2
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -538.355789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.355789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.880495 (E_RNA)
where:
Base-Base interactions energy: -363.264
where: short stacking energy: -161.722
Base-Backbone interact. energy: -0.307
local terms energy: -175.308899
where:
bonds (distance) C4'-P energy: -35.448
bonds (distance) P-C4' energy: -33.376
flat angles C4'-P-C4' energy: -37.317
flat angles P-C4'-P energy: -24.195
tors. eta vs tors. theta energy: -44.973
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: 4
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -519.975897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.975897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.489824 (E_RNA)
where:
Base-Base interactions energy: -355.569
where: short stacking energy: -146.345
Base-Backbone interact. energy: -1.257
local terms energy: -163.663786
where:
bonds (distance) C4'-P energy: -31.200
bonds (distance) P-C4' energy: -30.015
flat angles C4'-P-C4' energy: -29.635
flat angles P-C4'-P energy: -27.371
tors. eta vs tors. theta energy: -45.443
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: 8
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -477.376426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.376426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.071626 (E_RNA)
where:
Base-Base interactions energy: -335.368
where: short stacking energy: -128.997
Base-Backbone interact. energy: 0.225
local terms energy: -142.928857
where:
bonds (distance) C4'-P energy: -25.743
bonds (distance) P-C4' energy: -32.242
flat angles C4'-P-C4' energy: -31.117
flat angles P-C4'-P energy: -19.121
tors. eta vs tors. theta energy: -34.705
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -463.897696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.897696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.108327 (E_RNA)
where:
Base-Base interactions energy: -317.892
where: short stacking energy: -123.506
Base-Backbone interact. energy: -1.023
local terms energy: -145.194186
where:
bonds (distance) C4'-P energy: -28.572
bonds (distance) P-C4' energy: -30.079
flat angles C4'-P-C4' energy: -26.986
flat angles P-C4'-P energy: -21.639
tors. eta vs tors. theta energy: -37.918
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: 6, replica: 10
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -437.134600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.134600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.928157 (E_RNA)
where:
Base-Base interactions energy: -297.330
where: short stacking energy: -123.890
Base-Backbone interact. energy: 1.590
local terms energy: -142.188747
where:
bonds (distance) C4'-P energy: -20.382
bonds (distance) P-C4' energy: -33.850
flat angles C4'-P-C4' energy: -36.648
flat angles P-C4'-P energy: -22.611
tors. eta vs tors. theta energy: -28.698
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: 6
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -454.128444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.128444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.532682 (E_RNA)
where:
Base-Base interactions energy: -307.128
where: short stacking energy: -127.429
Base-Backbone interact. energy: -0.755
local terms energy: -146.649794
where:
bonds (distance) C4'-P energy: -27.590
bonds (distance) P-C4' energy: -27.847
flat angles C4'-P-C4' energy: -31.411
flat angles P-C4'-P energy: -19.473
tors. eta vs tors. theta energy: -40.330
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -455.079130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.079130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.523871 (E_RNA)
where:
Base-Base interactions energy: -311.024
where: short stacking energy: -135.134
Base-Backbone interact. energy: 1.874
local terms energy: -146.374166
where:
bonds (distance) C4'-P energy: -28.252
bonds (distance) P-C4' energy: -32.070
flat angles C4'-P-C4' energy: -31.228
flat angles P-C4'-P energy: -16.921
tors. eta vs tors. theta energy: -37.903
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -415.731937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.731937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.914423 (E_RNA)
where:
Base-Base interactions energy: -287.021
where: short stacking energy: -114.933
Base-Backbone interact. energy: 1.661
local terms energy: -131.555279
where:
bonds (distance) C4'-P energy: -27.788
bonds (distance) P-C4' energy: -32.064
flat angles C4'-P-C4' energy: -27.307
flat angles P-C4'-P energy: -16.732
tors. eta vs tors. theta energy: -27.664
Dist. restrs. and SS energy: 1.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -392.554612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.554612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.011926 (E_RNA)
where:
Base-Base interactions energy: -252.911
where: short stacking energy: -96.924
Base-Backbone interact. energy: -1.157
local terms energy: -138.943903
where:
bonds (distance) C4'-P energy: -25.938
bonds (distance) P-C4' energy: -30.393
flat angles C4'-P-C4' energy: -36.401
flat angles P-C4'-P energy: -15.739
tors. eta vs tors. theta energy: -30.473
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -556.336348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.336348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.746345 (E_RNA)
where:
Base-Base interactions energy: -399.579
where: short stacking energy: -154.506
Base-Backbone interact. energy: 2.548
local terms energy: -159.715366
where:
bonds (distance) C4'-P energy: -30.680
bonds (distance) P-C4' energy: -32.848
flat angles C4'-P-C4' energy: -30.838
flat angles P-C4'-P energy: -24.266
tors. eta vs tors. theta energy: -41.083
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -540.700119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.700119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.865104 (E_RNA)
where:
Base-Base interactions energy: -368.048
where: short stacking energy: -152.356
Base-Backbone interact. energy: -1.453
local terms energy: -171.364008
where:
bonds (distance) C4'-P energy: -30.746
bonds (distance) P-C4' energy: -33.155
flat angles C4'-P-C4' energy: -36.667
flat angles P-C4'-P energy: -26.291
tors. eta vs tors. theta energy: -44.506
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: 3, replica: 2
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -531.606461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.606461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.424397 (E_RNA)
where:
Base-Base interactions energy: -367.715
where: short stacking energy: -149.827
Base-Backbone interact. energy: -0.050
local terms energy: -164.658767
where:
bonds (distance) C4'-P energy: -32.807
bonds (distance) P-C4' energy: -30.596
flat angles C4'-P-C4' energy: -34.857
flat angles P-C4'-P energy: -21.533
tors. eta vs tors. theta energy: -44.865
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -479.870124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.870124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.175253 (E_RNA)
where:
Base-Base interactions energy: -321.295
where: short stacking energy: -134.696
Base-Backbone interact. energy: -0.698
local terms energy: -158.181947
where:
bonds (distance) C4'-P energy: -34.662
bonds (distance) P-C4' energy: -28.287
flat angles C4'-P-C4' energy: -30.739
flat angles P-C4'-P energy: -23.367
tors. eta vs tors. theta energy: -41.128
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: 8
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -449.923111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.923111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.097471 (E_RNA)
where:
Base-Base interactions energy: -304.891
where: short stacking energy: -113.181
Base-Backbone interact. energy: 0.249
local terms energy: -145.455364
where:
bonds (distance) C4'-P energy: -21.613
bonds (distance) P-C4' energy: -32.903
flat angles C4'-P-C4' energy: -30.858
flat angles P-C4'-P energy: -22.462
tors. eta vs tors. theta energy: -37.619
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -439.071953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.071953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.275237 (E_RNA)
where:
Base-Base interactions energy: -300.840
where: short stacking energy: -114.170
Base-Backbone interact. energy: -0.155
local terms energy: -138.280485
where:
bonds (distance) C4'-P energy: -31.000
bonds (distance) P-C4' energy: -30.509
flat angles C4'-P-C4' energy: -34.858
flat angles P-C4'-P energy: -14.687
tors. eta vs tors. theta energy: -27.227
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: 7, replica: 6
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -450.371963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.371963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.722366 (E_RNA)
where:
Base-Base interactions energy: -324.434
where: short stacking energy: -127.215
Base-Backbone interact. energy: -1.577
local terms energy: -124.711529
where:
bonds (distance) C4'-P energy: -27.115
bonds (distance) P-C4' energy: -21.502
flat angles C4'-P-C4' energy: -31.524
flat angles P-C4'-P energy: -13.100
tors. eta vs tors. theta energy: -31.470
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: 7
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -424.161899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.161899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.392969 (E_RNA)
where:
Base-Base interactions energy: -293.891
where: short stacking energy: -102.710
Base-Backbone interact. energy: 3.972
local terms energy: -135.473847
where:
bonds (distance) C4'-P energy: -33.505
bonds (distance) P-C4' energy: -27.821
flat angles C4'-P-C4' energy: -29.729
flat angles P-C4'-P energy: -18.835
tors. eta vs tors. theta energy: -25.585
Dist. restrs. and SS energy: 1.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -424.696955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.696955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.051853 (E_RNA)
where:
Base-Base interactions energy: -292.673
where: short stacking energy: -113.773
Base-Backbone interact. energy: -0.320
local terms energy: -132.058356
where:
bonds (distance) C4'-P energy: -25.839
bonds (distance) P-C4' energy: -33.660
flat angles C4'-P-C4' energy: -26.934
flat angles P-C4'-P energy: -19.805
tors. eta vs tors. theta energy: -25.820
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: 10, replica: 5
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -400.237606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.237606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.919845 (E_RNA)
where:
Base-Base interactions energy: -262.084
where: short stacking energy: -108.952
Base-Backbone interact. energy: 4.791
local terms energy: -143.626866
where:
bonds (distance) C4'-P energy: -27.951
bonds (distance) P-C4' energy: -34.341
flat angles C4'-P-C4' energy: -30.834
flat angles P-C4'-P energy: -19.087
tors. eta vs tors. theta energy: -31.415
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -536.910106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.910106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.188410 (E_RNA)
where:
Base-Base interactions energy: -368.175
where: short stacking energy: -151.166
Base-Backbone interact. energy: -0.117
local terms energy: -168.895635
where:
bonds (distance) C4'-P energy: -34.755
bonds (distance) P-C4' energy: -34.228
flat angles C4'-P-C4' energy: -34.274
flat angles P-C4'-P energy: -22.994
tors. eta vs tors. theta energy: -42.645
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: 186
Temperature: 0.950000
Total energy: -543.066688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.066688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.040779 (E_RNA)
where:
Base-Base interactions energy: -379.687
where: short stacking energy: -149.478
Base-Backbone interact. energy: -1.338
local terms energy: -163.015775
where:
bonds (distance) C4'-P energy: -28.124
bonds (distance) P-C4' energy: -31.499
flat angles C4'-P-C4' energy: -33.268
flat angles P-C4'-P energy: -26.462
tors. eta vs tors. theta energy: -43.662
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -534.373974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.373974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.882645 (E_RNA)
where:
Base-Base interactions energy: -369.954
where: short stacking energy: -152.739
Base-Backbone interact. energy: -0.817
local terms energy: -165.111392
where:
bonds (distance) C4'-P energy: -25.272
bonds (distance) P-C4' energy: -38.023
flat angles C4'-P-C4' energy: -34.207
flat angles P-C4'-P energy: -21.677
tors. eta vs tors. theta energy: -45.932
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: 9
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -483.353615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.353615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.625538 (E_RNA)
where:
Base-Base interactions energy: -322.606
where: short stacking energy: -128.329
Base-Backbone interact. energy: -1.138
local terms energy: -159.881382
where:
bonds (distance) C4'-P energy: -33.320
bonds (distance) P-C4' energy: -38.245
flat angles C4'-P-C4' energy: -30.703
flat angles P-C4'-P energy: -20.756
tors. eta vs tors. theta energy: -36.857
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -450.430708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.430708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.000689 (E_RNA)
where:
Base-Base interactions energy: -294.221
where: short stacking energy: -120.964
Base-Backbone interact. energy: -0.959
local terms energy: -156.820604
where:
bonds (distance) C4'-P energy: -35.667
bonds (distance) P-C4' energy: -36.760
flat angles C4'-P-C4' energy: -33.697
flat angles P-C4'-P energy: -12.447
tors. eta vs tors. theta energy: -38.249
Dist. restrs. and SS energy: 1.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -442.950478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.950478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.111222 (E_RNA)
where:
Base-Base interactions energy: -301.991
where: short stacking energy: -119.028
Base-Backbone interact. energy: -1.763
local terms energy: -139.357064
where:
bonds (distance) C4'-P energy: -29.901
bonds (distance) P-C4' energy: -29.443
flat angles C4'-P-C4' energy: -33.712
flat angles P-C4'-P energy: -17.666
tors. eta vs tors. theta energy: -28.636
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -445.489602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.489602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.568287 (E_RNA)
where:
Base-Base interactions energy: -317.974
where: short stacking energy: -122.014
Base-Backbone interact. energy: -1.911
local terms energy: -125.683920
where:
bonds (distance) C4'-P energy: -22.975
bonds (distance) P-C4' energy: -21.175
flat angles C4'-P-C4' energy: -31.427
flat angles P-C4'-P energy: -23.102
tors. eta vs tors. theta energy: -27.005
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: 8, replica: 7
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -415.739035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.739035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.547143 (E_RNA)
where:
Base-Base interactions energy: -291.386
where: short stacking energy: -114.838
Base-Backbone interact. energy: -0.359
local terms energy: -124.802422
where:
bonds (distance) C4'-P energy: -33.105
bonds (distance) P-C4' energy: -27.391
flat angles C4'-P-C4' energy: -21.539
flat angles P-C4'-P energy: -14.081
tors. eta vs tors. theta energy: -28.687
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: 1
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -430.900776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.900776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.077287 (E_RNA)
where:
Base-Base interactions energy: -289.571
where: short stacking energy: -111.697
Base-Backbone interact. energy: -0.508
local terms energy: -141.997614
where:
bonds (distance) C4'-P energy: -28.942
bonds (distance) P-C4' energy: -31.922
flat angles C4'-P-C4' energy: -33.028
flat angles P-C4'-P energy: -17.962
tors. eta vs tors. theta energy: -30.144
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: 10, replica: 5
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -373.179354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.179354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.421718 (E_RNA)
where:
Base-Base interactions energy: -250.563
where: short stacking energy: -99.902
Base-Backbone interact. energy: 0.124
local terms energy: -122.982738
where:
bonds (distance) C4'-P energy: -26.668
bonds (distance) P-C4' energy: -24.132
flat angles C4'-P-C4' energy: -31.957
flat angles P-C4'-P energy: -17.291
tors. eta vs tors. theta energy: -22.935
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: 1, replica: 4
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -549.401966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.401966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.739191 (E_RNA)
where:
Base-Base interactions energy: -372.520
where: short stacking energy: -148.164
Base-Backbone interact. energy: -0.685
local terms energy: -176.534837
where:
bonds (distance) C4'-P energy: -31.138
bonds (distance) P-C4' energy: -36.031
flat angles C4'-P-C4' energy: -34.999
flat angles P-C4'-P energy: -31.287
tors. eta vs tors. theta energy: -43.081
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: 187
Temperature: 0.950000
Total energy: -549.303159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.303159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.646916 (E_RNA)
where:
Base-Base interactions energy: -382.824
where: short stacking energy: -150.378
Base-Backbone interact. energy: 0.263
local terms energy: -167.085658
where:
bonds (distance) C4'-P energy: -33.408
bonds (distance) P-C4' energy: -34.076
flat angles C4'-P-C4' energy: -34.766
flat angles P-C4'-P energy: -24.489
tors. eta vs tors. theta energy: -40.347
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: 2
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -518.654424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.654424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.117156 (E_RNA)
where:
Base-Base interactions energy: -354.607
where: short stacking energy: -140.625
Base-Backbone interact. energy: -0.288
local terms energy: -164.221719
where:
bonds (distance) C4'-P energy: -30.277
bonds (distance) P-C4' energy: -31.268
flat angles C4'-P-C4' energy: -35.566
flat angles P-C4'-P energy: -23.441
tors. eta vs tors. theta energy: -43.670
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: 8
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -483.393787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.393787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.585966 (E_RNA)
where:
Base-Base interactions energy: -324.815
where: short stacking energy: -126.345
Base-Backbone interact. energy: -1.397
local terms energy: -158.374225
where:
bonds (distance) C4'-P energy: -25.976
bonds (distance) P-C4' energy: -34.795
flat angles C4'-P-C4' energy: -32.909
flat angles P-C4'-P energy: -26.626
tors. eta vs tors. theta energy: -38.068
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: 5, replica: 9
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -459.431981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.431981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.080675 (E_RNA)
where:
Base-Base interactions energy: -307.542
where: short stacking energy: -116.211
Base-Backbone interact. energy: -0.632
local terms energy: -151.906609
where:
bonds (distance) C4'-P energy: -28.895
bonds (distance) P-C4' energy: -36.695
flat angles C4'-P-C4' energy: -31.987
flat angles P-C4'-P energy: -26.411
tors. eta vs tors. theta energy: -27.919
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -447.401594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.401594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.850615 (E_RNA)
where:
Base-Base interactions energy: -309.717
where: short stacking energy: -120.649
Base-Backbone interact. energy: 0.358
local terms energy: -138.491827
where:
bonds (distance) C4'-P energy: -27.509
bonds (distance) P-C4' energy: -34.686
flat angles C4'-P-C4' energy: -27.748
flat angles P-C4'-P energy: -18.334
tors. eta vs tors. theta energy: -30.214
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: 7, replica: 10
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -437.837221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.837221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.249959 (E_RNA)
where:
Base-Base interactions energy: -291.740
where: short stacking energy: -115.133
Base-Backbone interact. energy: 0.541
local terms energy: -147.050569
where:
bonds (distance) C4'-P energy: -31.466
bonds (distance) P-C4' energy: -31.864
flat angles C4'-P-C4' energy: -34.327
flat angles P-C4'-P energy: -19.758
tors. eta vs tors. theta energy: -29.636
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: 8, replica: 7
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -421.636219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.636219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.105390 (E_RNA)
where:
Base-Base interactions energy: -297.768
where: short stacking energy: -120.696
Base-Backbone interact. energy: -0.545
local terms energy: -123.791698
where:
bonds (distance) C4'-P energy: -21.309
bonds (distance) P-C4' energy: -27.214
flat angles C4'-P-C4' energy: -31.511
flat angles P-C4'-P energy: -13.343
tors. eta vs tors. theta energy: -30.415
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -404.645243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.645243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.386532 (E_RNA)
where:
Base-Base interactions energy: -266.415
where: short stacking energy: -100.389
Base-Backbone interact. energy: -0.607
local terms energy: -138.364484
where:
bonds (distance) C4'-P energy: -26.559
bonds (distance) P-C4' energy: -31.857
flat angles C4'-P-C4' energy: -31.557
flat angles P-C4'-P energy: -21.298
tors. eta vs tors. theta energy: -27.093
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -411.919370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.919370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.114707 (E_RNA)
where:
Base-Base interactions energy: -287.667
where: short stacking energy: -116.497
Base-Backbone interact. energy: 2.000
local terms energy: -126.448128
where:
bonds (distance) C4'-P energy: -23.729
bonds (distance) P-C4' energy: -25.128
flat angles C4'-P-C4' energy: -33.078
flat angles P-C4'-P energy: -10.027
tors. eta vs tors. theta energy: -34.487
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: 1, replica: 3
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -554.501857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.501857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.822595 (E_RNA)
where:
Base-Base interactions energy: -390.247
where: short stacking energy: -140.918
Base-Backbone interact. energy: 0.701
local terms energy: -165.276068
where:
bonds (distance) C4'-P energy: -26.874
bonds (distance) P-C4' energy: -34.113
flat angles C4'-P-C4' energy: -40.800
flat angles P-C4'-P energy: -23.630
tors. eta vs tors. theta energy: -39.858
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: 2, replica: 4
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -529.240953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.240953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.677693 (E_RNA)
where:
Base-Base interactions energy: -351.372
where: short stacking energy: -147.749
Base-Backbone interact. energy: -0.163
local terms energy: -178.142400
where:
bonds (distance) C4'-P energy: -30.799
bonds (distance) P-C4' energy: -36.518
flat angles C4'-P-C4' energy: -36.242
flat angles P-C4'-P energy: -30.720
tors. eta vs tors. theta energy: -43.864
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -520.269931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.269931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.733871 (E_RNA)
where:
Base-Base interactions energy: -345.282
where: short stacking energy: -139.529
Base-Backbone interact. energy: -1.288
local terms energy: -174.163428
where:
bonds (distance) C4'-P energy: -33.644
bonds (distance) P-C4' energy: -34.917
flat angles C4'-P-C4' energy: -35.431
flat angles P-C4'-P energy: -22.821
tors. eta vs tors. theta energy: -47.350
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: 188
Temperature: 1.050000
Total energy: -510.707143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.707143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.498021 (E_RNA)
where:
Base-Base interactions energy: -347.699
where: short stacking energy: -144.488
Base-Backbone interact. energy: -0.515
local terms energy: -163.283992
where:
bonds (distance) C4'-P energy: -36.148
bonds (distance) P-C4' energy: -30.799
flat angles C4'-P-C4' energy: -34.502
flat angles P-C4'-P energy: -23.825
tors. eta vs tors. theta energy: -38.010
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: 9
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -464.860481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.860481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.137946 (E_RNA)
where:
Base-Base interactions energy: -322.186
where: short stacking energy: -136.420
Base-Backbone interact. energy: -1.585
local terms energy: -141.366416
where:
bonds (distance) C4'-P energy: -24.483
bonds (distance) P-C4' energy: -36.398
flat angles C4'-P-C4' energy: -28.006
flat angles P-C4'-P energy: -14.020
tors. eta vs tors. theta energy: -38.460
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: 6, replica: 6
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -482.426717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.426717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.142867 (E_RNA)
where:
Base-Base interactions energy: -339.299
where: short stacking energy: -143.446
Base-Backbone interact. energy: 1.549
local terms energy: -145.393578
where:
bonds (distance) C4'-P energy: -19.726
bonds (distance) P-C4' energy: -33.083
flat angles C4'-P-C4' energy: -36.025
flat angles P-C4'-P energy: -16.298
tors. eta vs tors. theta energy: -40.262
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: 10
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -440.675719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.675719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.022944 (E_RNA)
where:
Base-Base interactions energy: -309.309
where: short stacking energy: -117.490
Base-Backbone interact. energy: 0.229
local terms energy: -131.942718
where:
bonds (distance) C4'-P energy: -31.111
bonds (distance) P-C4' energy: -28.793
flat angles C4'-P-C4' energy: -19.963
flat angles P-C4'-P energy: -22.500
tors. eta vs tors. theta energy: -29.576
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: 7
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -443.768882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.768882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.211942 (E_RNA)
where:
Base-Base interactions energy: -297.613
where: short stacking energy: -110.373
Base-Backbone interact. energy: -0.829
local terms energy: -145.770098
where:
bonds (distance) C4'-P energy: -28.116
bonds (distance) P-C4' energy: -35.625
flat angles C4'-P-C4' energy: -28.917
flat angles P-C4'-P energy: -25.113
tors. eta vs tors. theta energy: -27.999
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: 5
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -394.144078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.144078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.547200 (E_RNA)
where:
Base-Base interactions energy: -261.716
where: short stacking energy: -95.169
Base-Backbone interact. energy: -1.921
local terms energy: -130.910132
where:
bonds (distance) C4'-P energy: -22.497
bonds (distance) P-C4' energy: -36.850
flat angles C4'-P-C4' energy: -25.527
flat angles P-C4'-P energy: -20.048
tors. eta vs tors. theta energy: -25.988
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -401.534462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.534462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.303359 (E_RNA)
where:
Base-Base interactions energy: -268.892
where: short stacking energy: -109.675
Base-Backbone interact. energy: -0.049
local terms energy: -134.362245
where:
bonds (distance) C4'-P energy: -27.949
bonds (distance) P-C4' energy: -32.379
flat angles C4'-P-C4' energy: -18.672
flat angles P-C4'-P energy: -22.298
tors. eta vs tors. theta energy: -33.065
Dist. restrs. and SS energy: 1.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -562.575103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.575103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.880064 (E_RNA)
where:
Base-Base interactions energy: -397.694
where: short stacking energy: -160.204
Base-Backbone interact. energy: -0.343
local terms energy: -164.843084
where:
bonds (distance) C4'-P energy: -34.124
bonds (distance) P-C4' energy: -34.348
flat angles C4'-P-C4' energy: -27.820
flat angles P-C4'-P energy: -24.222
tors. eta vs tors. theta energy: -44.329
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -537.229286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.229286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.488534 (E_RNA)
where:
Base-Base interactions energy: -374.590
where: short stacking energy: -154.121
Base-Backbone interact. energy: -0.307
local terms energy: -162.592153
where:
bonds (distance) C4'-P energy: -26.517
bonds (distance) P-C4' energy: -37.964
flat angles C4'-P-C4' energy: -30.284
flat angles P-C4'-P energy: -24.457
tors. eta vs tors. theta energy: -43.370
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: 2
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -507.487544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.487544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.426996 (E_RNA)
where:
Base-Base interactions energy: -338.215
where: short stacking energy: -135.228
Base-Backbone interact. energy: -1.172
local terms energy: -169.040688
where:
bonds (distance) C4'-P energy: -36.094
bonds (distance) P-C4' energy: -31.685
flat angles C4'-P-C4' energy: -36.933
flat angles P-C4'-P energy: -30.020
tors. eta vs tors. theta energy: -34.308
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -511.265781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.265781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.641468 (E_RNA)
where:
Base-Base interactions energy: -352.019
where: short stacking energy: -138.556
Base-Backbone interact. energy: -0.268
local terms energy: -159.354569
where:
bonds (distance) C4'-P energy: -28.540
bonds (distance) P-C4' energy: -33.145
flat angles C4'-P-C4' energy: -31.378
flat angles P-C4'-P energy: -21.362
tors. eta vs tors. theta energy: -44.930
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: 9
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -489.721671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.721671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.862111 (E_RNA)
where:
Base-Base interactions energy: -347.748
where: short stacking energy: -143.470
Base-Backbone interact. energy: -1.864
local terms energy: -140.250310
where:
bonds (distance) C4'-P energy: -27.428
bonds (distance) P-C4' energy: -27.956
flat angles C4'-P-C4' energy: -22.700
flat angles P-C4'-P energy: -21.658
tors. eta vs tors. theta energy: -40.508
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -476.887321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.887321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.449587 (E_RNA)
where:
Base-Base interactions energy: -318.151
where: short stacking energy: -129.282
Base-Backbone interact. energy: -1.119
local terms energy: -158.179720
where:
bonds (distance) C4'-P energy: -29.424
bonds (distance) P-C4' energy: -33.184
flat angles C4'-P-C4' energy: -34.805
flat angles P-C4'-P energy: -24.485
tors. eta vs tors. theta energy: -36.283
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: 7, replica: 10
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -446.026416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.026416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.459022 (E_RNA)
where:
Base-Base interactions energy: -317.916
where: short stacking energy: -129.851
Base-Backbone interact. energy: 0.665
local terms energy: -129.207664
where:
bonds (distance) C4'-P energy: -32.956
bonds (distance) P-C4' energy: -33.490
flat angles C4'-P-C4' energy: -25.346
flat angles P-C4'-P energy: -12.741
tors. eta vs tors. theta energy: -24.674
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -426.068347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.068347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.420153 (E_RNA)
where:
Base-Base interactions energy: -298.351
where: short stacking energy: -121.951
Base-Backbone interact. energy: 1.034
local terms energy: -129.103561
where:
bonds (distance) C4'-P energy: -30.858
bonds (distance) P-C4' energy: -20.388
flat angles C4'-P-C4' energy: -30.480
flat angles P-C4'-P energy: -15.483
tors. eta vs tors. theta energy: -31.896
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -369.758207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.758207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.841803 (E_RNA)
where:
Base-Base interactions energy: -254.167
where: short stacking energy: -97.593
Base-Backbone interact. energy: -0.257
local terms energy: -118.416894
where:
bonds (distance) C4'-P energy: -26.903
bonds (distance) P-C4' energy: -34.286
flat angles C4'-P-C4' energy: -22.619
flat angles P-C4'-P energy: -14.769
tors. eta vs tors. theta energy: -19.839
Dist. restrs. and SS energy: 3.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -408.177851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.177851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.170217 (E_RNA)
where:
Base-Base interactions energy: -278.172
where: short stacking energy: -107.952
Base-Backbone interact. energy: -0.271
local terms energy: -130.727180
where:
bonds (distance) C4'-P energy: -25.222
bonds (distance) P-C4' energy: -33.459
flat angles C4'-P-C4' energy: -27.643
flat angles P-C4'-P energy: -17.245
tors. eta vs tors. theta energy: -27.158
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: 1, replica: 3
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -552.361617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.361617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.796036 (E_RNA)
where:
Base-Base interactions energy: -395.528
where: short stacking energy: -152.256
Base-Backbone interact. energy: -0.900
local terms energy: -156.368510
where:
bonds (distance) C4'-P energy: -35.751
bonds (distance) P-C4' energy: -31.054
flat angles C4'-P-C4' energy: -35.332
flat angles P-C4'-P energy: -17.111
tors. eta vs tors. theta energy: -37.120
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: 4
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -523.775387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.775387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.682398 (E_RNA)
where:
Base-Base interactions energy: -362.325
where: short stacking energy: -134.882
Base-Backbone interact. energy: -0.862
local terms energy: -161.495190
where:
bonds (distance) C4'-P energy: -35.497
bonds (distance) P-C4' energy: -38.053
flat angles C4'-P-C4' energy: -30.359
flat angles P-C4'-P energy: -21.651
tors. eta vs tors. theta energy: -35.935
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: 3, replica: 2
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -494.852469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.852469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.075391 (E_RNA)
where:
Base-Base interactions energy: -333.697
where: short stacking energy: -138.547
Base-Backbone interact. energy: -1.079
local terms energy: -161.299389
where:
bonds (distance) C4'-P energy: -32.929
bonds (distance) P-C4' energy: -37.361
flat angles C4'-P-C4' energy: -32.835
flat angles P-C4'-P energy: -19.779
tors. eta vs tors. theta energy: -38.396
Dist. restrs. and SS energy: 1.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -494.724332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.724332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.594296 (E_RNA)
where:
Base-Base interactions energy: -342.518
where: short stacking energy: -136.762
Base-Backbone interact. energy: -2.142
local terms energy: -151.935221
where:
bonds (distance) C4'-P energy: -30.171
bonds (distance) P-C4' energy: -33.565
flat angles C4'-P-C4' energy: -32.844
flat angles P-C4'-P energy: -11.244
tors. eta vs tors. theta energy: -44.111
Dist. restrs. and SS energy: 1.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -490.966499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.966499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.721601 (E_RNA)
where:
Base-Base interactions energy: -346.982
where: short stacking energy: -147.027
Base-Backbone interact. energy: -0.351
local terms energy: -144.388756
where:
bonds (distance) C4'-P energy: -25.860
bonds (distance) P-C4' energy: -25.921
flat angles C4'-P-C4' energy: -34.357
flat angles P-C4'-P energy: -17.293
tors. eta vs tors. theta energy: -40.958
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: 9
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -457.322261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.322261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.730114 (E_RNA)
where:
Base-Base interactions energy: -321.922
where: short stacking energy: -122.216
Base-Backbone interact. energy: -0.682
local terms energy: -135.126273
where:
bonds (distance) C4'-P energy: -31.385
bonds (distance) P-C4' energy: -26.624
flat angles C4'-P-C4' energy: -29.496
flat angles P-C4'-P energy: -18.567
tors. eta vs tors. theta energy: -29.054
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -428.501921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.501921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.112633 (E_RNA)
where:
Base-Base interactions energy: -300.079
where: short stacking energy: -107.833
Base-Backbone interact. energy: -1.031
local terms energy: -128.002103
where:
bonds (distance) C4'-P energy: -26.590
bonds (distance) P-C4' energy: -29.132
flat angles C4'-P-C4' energy: -29.407
flat angles P-C4'-P energy: -15.689
tors. eta vs tors. theta energy: -27.184
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -424.560940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.560940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.119893 (E_RNA)
where:
Base-Base interactions energy: -290.728
where: short stacking energy: -117.670
Base-Backbone interact. energy: -1.163
local terms energy: -133.228890
where:
bonds (distance) C4'-P energy: -30.612
bonds (distance) P-C4' energy: -25.566
flat angles C4'-P-C4' energy: -27.414
flat angles P-C4'-P energy: -23.339
tors. eta vs tors. theta energy: -26.298
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: 1
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -415.751350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.751350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.204568 (E_RNA)
where:
Base-Base interactions energy: -293.329
where: short stacking energy: -115.258
Base-Backbone interact. energy: 0.439
local terms energy: -123.315323
where:
bonds (distance) C4'-P energy: -24.263
bonds (distance) P-C4' energy: -35.081
flat angles C4'-P-C4' energy: -26.118
flat angles P-C4'-P energy: -18.906
tors. eta vs tors. theta energy: -18.947
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: 5
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -391.791397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.791397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.109034 (E_RNA)
where:
Base-Base interactions energy: -263.961
where: short stacking energy: -96.010
Base-Backbone interact. energy: -0.788
local terms energy: -127.360111
where:
bonds (distance) C4'-P energy: -22.485
bonds (distance) P-C4' energy: -23.743
flat angles C4'-P-C4' energy: -33.755
flat angles P-C4'-P energy: -19.907
tors. eta vs tors. theta energy: -27.471
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: 1, replica: 3
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -550.136016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.136016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.020831 (E_RNA)
where:
Base-Base interactions energy: -385.301
where: short stacking energy: -145.862
Base-Backbone interact. energy: -0.687
local terms energy: -165.032674
where:
bonds (distance) C4'-P energy: -33.664
bonds (distance) P-C4' energy: -31.644
flat angles C4'-P-C4' energy: -31.707
flat angles P-C4'-P energy: -27.216
tors. eta vs tors. theta energy: -40.801
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: 2, replica: 4
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -521.077159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.077159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.270084 (E_RNA)
where:
Base-Base interactions energy: -357.437
where: short stacking energy: -139.339
Base-Backbone interact. energy: -1.880
local terms energy: -161.953068
where:
bonds (distance) C4'-P energy: -33.223
bonds (distance) P-C4' energy: -34.636
flat angles C4'-P-C4' energy: -34.982
flat angles P-C4'-P energy: -26.924
tors. eta vs tors. theta energy: -32.187
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: 2
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -516.052581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.052581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.390185 (E_RNA)
where:
Base-Base interactions energy: -342.738
where: short stacking energy: -144.347
Base-Backbone interact. energy: -0.757
local terms energy: -172.894673
where:
bonds (distance) C4'-P energy: -32.948
bonds (distance) P-C4' energy: -41.895
flat angles C4'-P-C4' energy: -38.236
flat angles P-C4'-P energy: -24.022
tors. eta vs tors. theta energy: -35.793
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: 8
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -516.624643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.624643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.929654 (E_RNA)
where:
Base-Base interactions energy: -359.924
where: short stacking energy: -144.314
Base-Backbone interact. energy: -0.288
local terms energy: -156.718318
where:
bonds (distance) C4'-P energy: -30.314
bonds (distance) P-C4' energy: -31.693
flat angles C4'-P-C4' energy: -31.247
flat angles P-C4'-P energy: -19.159
tors. eta vs tors. theta energy: -44.305
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: 6
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -496.288520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.288520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.549793 (E_RNA)
where:
Base-Base interactions energy: -331.231
where: short stacking energy: -123.452
Base-Backbone interact. energy: -0.459
local terms energy: -164.859540
where:
bonds (distance) C4'-P energy: -34.054
bonds (distance) P-C4' energy: -33.798
flat angles C4'-P-C4' energy: -38.181
flat angles P-C4'-P energy: -20.474
tors. eta vs tors. theta energy: -38.353
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: 10
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -488.083411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.083411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.743701 (E_RNA)
where:
Base-Base interactions energy: -330.145
where: short stacking energy: -131.506
Base-Backbone interact. energy: -0.653
local terms energy: -157.946103
where:
bonds (distance) C4'-P energy: -31.774
bonds (distance) P-C4' energy: -29.926
flat angles C4'-P-C4' energy: -33.721
flat angles P-C4'-P energy: -24.484
tors. eta vs tors. theta energy: -38.042
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: 9
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -439.760447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.760447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.449265 (E_RNA)
where:
Base-Base interactions energy: -294.363
where: short stacking energy: -116.167
Base-Backbone interact. energy: 1.794
local terms energy: -147.880014
where:
bonds (distance) C4'-P energy: -32.339
bonds (distance) P-C4' energy: -27.813
flat angles C4'-P-C4' energy: -33.546
flat angles P-C4'-P energy: -24.966
tors. eta vs tors. theta energy: -29.216
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: 1
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -427.842927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.842927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.494686 (E_RNA)
where:
Base-Base interactions energy: -301.608
where: short stacking energy: -121.026
Base-Backbone interact. energy: -1.484
local terms energy: -125.402198
where:
bonds (distance) C4'-P energy: -20.790
bonds (distance) P-C4' energy: -26.265
flat angles C4'-P-C4' energy: -30.637
flat angles P-C4'-P energy: -14.824
tors. eta vs tors. theta energy: -32.887
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -423.608619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.608619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.823168 (E_RNA)
where:
Base-Base interactions energy: -299.264
where: short stacking energy: -116.015
Base-Backbone interact. energy: -1.179
local terms energy: -123.379904
where:
bonds (distance) C4'-P energy: -24.060
bonds (distance) P-C4' energy: -27.784
flat angles C4'-P-C4' energy: -28.928
flat angles P-C4'-P energy: -17.323
tors. eta vs tors. theta energy: -25.286
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: 10, replica: 5
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -402.717382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.717382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.803279 (E_RNA)
where:
Base-Base interactions energy: -268.919
where: short stacking energy: -104.297
Base-Backbone interact. energy: -1.145
local terms energy: -133.739233
where:
bonds (distance) C4'-P energy: -28.584
bonds (distance) P-C4' energy: -28.076
flat angles C4'-P-C4' energy: -29.812
flat angles P-C4'-P energy: -20.505
tors. eta vs tors. theta energy: -26.761
Dist. restrs. and SS energy: 1.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -563.036193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.036193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.559006 (E_RNA)
where:
Base-Base interactions energy: -399.043
where: short stacking energy: -147.117
Base-Backbone interact. energy: -0.521
local terms energy: -163.995145
where:
bonds (distance) C4'-P energy: -36.963
bonds (distance) P-C4' energy: -27.352
flat angles C4'-P-C4' energy: -40.727
flat angles P-C4'-P energy: -17.933
tors. eta vs tors. theta energy: -41.021
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -510.604112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.604112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.146736 (E_RNA)
where:
Base-Base interactions energy: -362.598
where: short stacking energy: -147.544
Base-Backbone interact. energy: -0.800
local terms energy: -148.749487
where:
bonds (distance) C4'-P energy: -27.848
bonds (distance) P-C4' energy: -27.626
flat angles C4'-P-C4' energy: -30.137
flat angles P-C4'-P energy: -23.228
tors. eta vs tors. theta energy: -39.911
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: 3, replica: 8
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -513.011229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.011229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.437771 (E_RNA)
where:
Base-Base interactions energy: -351.230
where: short stacking energy: -132.362
Base-Backbone interact. energy: -0.298
local terms energy: -161.909624
where:
bonds (distance) C4'-P energy: -25.227
bonds (distance) P-C4' energy: -32.215
flat angles C4'-P-C4' energy: -35.431
flat angles P-C4'-P energy: -27.202
tors. eta vs tors. theta energy: -41.834
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: 2
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -500.309857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.309857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.794140 (E_RNA)
where:
Base-Base interactions energy: -334.037
where: short stacking energy: -135.548
Base-Backbone interact. energy: -0.784
local terms energy: -165.973095
where:
bonds (distance) C4'-P energy: -36.073
bonds (distance) P-C4' energy: -34.387
flat angles C4'-P-C4' energy: -34.898
flat angles P-C4'-P energy: -24.832
tors. eta vs tors. theta energy: -35.784
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: 10
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -506.462265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.462265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.353060 (E_RNA)
where:
Base-Base interactions energy: -358.100
where: short stacking energy: -146.178
Base-Backbone interact. energy: 4.425
local terms energy: -153.678659
where:
bonds (distance) C4'-P energy: -28.728
bonds (distance) P-C4' energy: -31.488
flat angles C4'-P-C4' energy: -34.959
flat angles P-C4'-P energy: -18.315
tors. eta vs tors. theta energy: -40.188
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -491.810133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.810133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.697301 (E_RNA)
where:
Base-Base interactions energy: -338.551
where: short stacking energy: -137.276
Base-Backbone interact. energy: -0.328
local terms energy: -153.818915
where:
bonds (distance) C4'-P energy: -29.501
bonds (distance) P-C4' energy: -31.395
flat angles C4'-P-C4' energy: -36.836
flat angles P-C4'-P energy: -16.594
tors. eta vs tors. theta energy: -39.493
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: 7, replica: 9
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -463.837717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.837717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.147325 (E_RNA)
where:
Base-Base interactions energy: -317.621
where: short stacking energy: -131.777
Base-Backbone interact. energy: -0.711
local terms energy: -145.815827
where:
bonds (distance) C4'-P energy: -28.210
bonds (distance) P-C4' energy: -32.084
flat angles C4'-P-C4' energy: -33.525
flat angles P-C4'-P energy: -18.768
tors. eta vs tors. theta energy: -33.228
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: 1
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -437.901951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.901951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.182818 (E_RNA)
where:
Base-Base interactions energy: -299.454
where: short stacking energy: -127.053
Base-Backbone interact. energy: 5.578
local terms energy: -144.306228
where:
bonds (distance) C4'-P energy: -26.408
bonds (distance) P-C4' energy: -28.661
flat angles C4'-P-C4' energy: -29.958
flat angles P-C4'-P energy: -21.785
tors. eta vs tors. theta energy: -37.495
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -421.819498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.819498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.914645 (E_RNA)
where:
Base-Base interactions energy: -298.649
where: short stacking energy: -108.690
Base-Backbone interact. energy: -1.573
local terms energy: -121.692395
where:
bonds (distance) C4'-P energy: -21.798
bonds (distance) P-C4' energy: -33.842
flat angles C4'-P-C4' energy: -25.638
flat angles P-C4'-P energy: -14.852
tors. eta vs tors. theta energy: -25.562
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: 10, replica: 5
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -386.213912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.213912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.066624 (E_RNA)
where:
Base-Base interactions energy: -278.545
where: short stacking energy: -113.966
Base-Backbone interact. energy: 0.171
local terms energy: -108.692949
where:
bonds (distance) C4'-P energy: -23.197
bonds (distance) P-C4' energy: -21.096
flat angles C4'-P-C4' energy: -26.278
flat angles P-C4'-P energy: -15.656
tors. eta vs tors. theta energy: -22.467
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -565.917972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.917972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.594369 (E_RNA)
where:
Base-Base interactions energy: -391.414
where: short stacking energy: -153.803
Base-Backbone interact. energy: -2.530
local terms energy: -172.650162
where:
bonds (distance) C4'-P energy: -34.720
bonds (distance) P-C4' energy: -40.719
flat angles C4'-P-C4' energy: -36.812
flat angles P-C4'-P energy: -20.896
tors. eta vs tors. theta energy: -39.502
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -533.297615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.297615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.119755 (E_RNA)
where:
Base-Base interactions energy: -365.789
where: short stacking energy: -155.375
Base-Backbone interact. energy: -1.137
local terms energy: -167.194296
where:
bonds (distance) C4'-P energy: -29.275
bonds (distance) P-C4' energy: -33.725
flat angles C4'-P-C4' energy: -31.467
flat angles P-C4'-P energy: -26.370
tors. eta vs tors. theta energy: -46.357
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: 3, replica: 4
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -530.434260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.434260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.818116 (E_RNA)
where:
Base-Base interactions energy: -367.819
where: short stacking energy: -142.344
Base-Backbone interact. energy: 2.937
local terms energy: -165.935818
where:
bonds (distance) C4'-P energy: -37.254
bonds (distance) P-C4' energy: -33.776
flat angles C4'-P-C4' energy: -33.680
flat angles P-C4'-P energy: -23.901
tors. eta vs tors. theta energy: -37.325
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -503.698043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.698043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.056942 (E_RNA)
where:
Base-Base interactions energy: -341.018
where: short stacking energy: -135.704
Base-Backbone interact. energy: 1.126
local terms energy: -164.165463
where:
bonds (distance) C4'-P energy: -34.596
bonds (distance) P-C4' energy: -25.337
flat angles C4'-P-C4' energy: -38.401
flat angles P-C4'-P energy: -27.093
tors. eta vs tors. theta energy: -38.739
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -460.755571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.755571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.710918 (E_RNA)
where:
Base-Base interactions energy: -327.689
where: short stacking energy: -133.614
Base-Backbone interact. energy: 0.242
local terms energy: -134.263999
where:
bonds (distance) C4'-P energy: -22.916
bonds (distance) P-C4' energy: -29.391
flat angles C4'-P-C4' energy: -31.456
flat angles P-C4'-P energy: -14.803
tors. eta vs tors. theta energy: -35.698
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: 6, replica: 6
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -457.339233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.339233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.972647 (E_RNA)
where:
Base-Base interactions energy: -310.157
where: short stacking energy: -119.849
Base-Backbone interact. energy: -0.605
local terms energy: -147.211041
where:
bonds (distance) C4'-P energy: -32.931
bonds (distance) P-C4' energy: -32.995
flat angles C4'-P-C4' energy: -31.654
flat angles P-C4'-P energy: -20.382
tors. eta vs tors. theta energy: -29.249
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: 9
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -464.689279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.689279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.663154 (E_RNA)
where:
Base-Base interactions energy: -328.770
where: short stacking energy: -123.907
Base-Backbone interact. energy: -1.534
local terms energy: -135.359047
where:
bonds (distance) C4'-P energy: -19.804
bonds (distance) P-C4' energy: -31.043
flat angles C4'-P-C4' energy: -33.987
flat angles P-C4'-P energy: -20.012
tors. eta vs tors. theta energy: -30.513
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: 8, replica: 7
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -417.107874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.107874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.546731 (E_RNA)
where:
Base-Base interactions energy: -277.912
where: short stacking energy: -98.410
Base-Backbone interact. energy: -0.872
local terms energy: -138.762605
where:
bonds (distance) C4'-P energy: -31.608
bonds (distance) P-C4' energy: -29.213
flat angles C4'-P-C4' energy: -31.376
flat angles P-C4'-P energy: -15.915
tors. eta vs tors. theta energy: -30.650
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: 1
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -419.938176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.938176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.038158 (E_RNA)
where:
Base-Base interactions energy: -295.959
where: short stacking energy: -97.040
Base-Backbone interact. energy: -0.699
local terms energy: -123.379652
where:
bonds (distance) C4'-P energy: -26.180
bonds (distance) P-C4' energy: -25.318
flat angles C4'-P-C4' energy: -24.591
flat angles P-C4'-P energy: -17.914
tors. eta vs tors. theta energy: -29.377
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: 10, replica: 5
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -401.623874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.623874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.505961 (E_RNA)
where:
Base-Base interactions energy: -272.657
where: short stacking energy: -102.551
Base-Backbone interact. energy: 1.053
local terms energy: -130.902027
where:
bonds (distance) C4'-P energy: -26.309
bonds (distance) P-C4' energy: -33.950
flat angles C4'-P-C4' energy: -25.610
flat angles P-C4'-P energy: -19.578
tors. eta vs tors. theta energy: -25.454
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: 1, replica: 3
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -568.521400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.521400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.623020 (E_RNA)
where:
Base-Base interactions energy: -397.921
where: short stacking energy: -151.763
Base-Backbone interact. energy: 1.000
local terms energy: -171.701786
where:
bonds (distance) C4'-P energy: -37.855
bonds (distance) P-C4' energy: -32.585
flat angles C4'-P-C4' energy: -38.611
flat angles P-C4'-P energy: -23.765
tors. eta vs tors. theta energy: -38.886
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -517.662960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.662960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.290452 (E_RNA)
where:
Base-Base interactions energy: -358.400
where: short stacking energy: -159.800
Base-Backbone interact. energy: -1.095
local terms energy: -158.795344
where:
bonds (distance) C4'-P energy: -24.893
bonds (distance) P-C4' energy: -33.897
flat angles C4'-P-C4' energy: -37.489
flat angles P-C4'-P energy: -18.026
tors. eta vs tors. theta energy: -44.490
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: 194
Temperature: 1.000000
Total energy: -508.628441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.628441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.417867 (E_RNA)
where:
Base-Base interactions energy: -343.571
where: short stacking energy: -139.951
Base-Backbone interact. energy: -1.038
local terms energy: -164.809072
where:
bonds (distance) C4'-P energy: -29.193
bonds (distance) P-C4' energy: -32.132
flat angles C4'-P-C4' energy: -37.469
flat angles P-C4'-P energy: -29.928
tors. eta vs tors. theta energy: -36.088
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: 4, replica: 4
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -499.403844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.403844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.644597 (E_RNA)
where:
Base-Base interactions energy: -342.188
where: short stacking energy: -129.622
Base-Backbone interact. energy: -0.274
local terms energy: -157.182211
where:
bonds (distance) C4'-P energy: -31.850
bonds (distance) P-C4' energy: -32.673
flat angles C4'-P-C4' energy: -31.891
flat angles P-C4'-P energy: -24.903
tors. eta vs tors. theta energy: -35.865
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: 5, replica: 2
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -483.580505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.580505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.692247 (E_RNA)
where:
Base-Base interactions energy: -327.499
where: short stacking energy: -124.881
Base-Backbone interact. energy: -1.732
local terms energy: -155.460652
where:
bonds (distance) C4'-P energy: -33.263
bonds (distance) P-C4' energy: -33.053
flat angles C4'-P-C4' energy: -34.250
flat angles P-C4'-P energy: -16.113
tors. eta vs tors. theta energy: -38.782
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: 6
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -459.713526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.713526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.217604 (E_RNA)
where:
Base-Base interactions energy: -307.281
where: short stacking energy: -114.819
Base-Backbone interact. energy: -1.427
local terms energy: -152.509802
where:
bonds (distance) C4'-P energy: -32.573
bonds (distance) P-C4' energy: -31.761
flat angles C4'-P-C4' energy: -30.634
flat angles P-C4'-P energy: -23.688
tors. eta vs tors. theta energy: -33.854
Dist. restrs. and SS energy: 1.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -432.028601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.028601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.463424 (E_RNA)
where:
Base-Base interactions energy: -302.415
where: short stacking energy: -125.122
Base-Backbone interact. energy: -1.425
local terms energy: -129.623492
where:
bonds (distance) C4'-P energy: -23.530
bonds (distance) P-C4' energy: -26.405
flat angles C4'-P-C4' energy: -29.382
flat angles P-C4'-P energy: -24.166
tors. eta vs tors. theta energy: -26.141
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: 9
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -435.185958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.185958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.507967 (E_RNA)
where:
Base-Base interactions energy: -297.088
where: short stacking energy: -107.793
Base-Backbone interact. energy: -2.596
local terms energy: -135.824372
where:
bonds (distance) C4'-P energy: -23.004
bonds (distance) P-C4' energy: -30.096
flat angles C4'-P-C4' energy: -25.815
flat angles P-C4'-P energy: -27.220
tors. eta vs tors. theta energy: -29.689
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -416.508145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.508145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.842767 (E_RNA)
where:
Base-Base interactions energy: -297.194
where: short stacking energy: -120.409
Base-Backbone interact. energy: 0.245
local terms energy: -119.893859
where:
bonds (distance) C4'-P energy: -29.177
bonds (distance) P-C4' energy: -31.582
flat angles C4'-P-C4' energy: -27.366
flat angles P-C4'-P energy: -6.488
tors. eta vs tors. theta energy: -25.281
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -399.416787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.416787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.228234 (E_RNA)
where:
Base-Base interactions energy: -264.146
where: short stacking energy: -106.057
Base-Backbone interact. energy: 1.128
local terms energy: -137.209798
where:
bonds (distance) C4'-P energy: -28.235
bonds (distance) P-C4' energy: -28.397
flat angles C4'-P-C4' energy: -30.076
flat angles P-C4'-P energy: -25.208
tors. eta vs tors. theta energy: -25.295
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: 1, replica: 3
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -560.596524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.596524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.968190 (E_RNA)
where:
Base-Base interactions energy: -401.963
where: short stacking energy: -149.005
Base-Backbone interact. energy: -0.886
local terms energy: -158.118939
where:
bonds (distance) C4'-P energy: -27.866
bonds (distance) P-C4' energy: -33.071
flat angles C4'-P-C4' energy: -33.632
flat angles P-C4'-P energy: -23.316
tors. eta vs tors. theta energy: -40.234
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -519.767097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.767097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.192039 (E_RNA)
where:
Base-Base interactions energy: -364.307
where: short stacking energy: -141.168
Base-Backbone interact. energy: -0.778
local terms energy: -155.107119
where:
bonds (distance) C4'-P energy: -33.486
bonds (distance) P-C4' energy: -31.109
flat angles C4'-P-C4' energy: -37.432
flat angles P-C4'-P energy: -15.654
tors. eta vs tors. theta energy: -37.427
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: 8
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -518.175398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.175398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.555030 (E_RNA)
where:
Base-Base interactions energy: -343.072
where: short stacking energy: -141.065
Base-Backbone interact. energy: -2.582
local terms energy: -172.901705
where:
bonds (distance) C4'-P energy: -32.804
bonds (distance) P-C4' energy: -33.192
flat angles C4'-P-C4' energy: -37.587
flat angles P-C4'-P energy: -26.667
tors. eta vs tors. theta energy: -42.652
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: 4
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -499.283941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.283941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.073658 (E_RNA)
where:
Base-Base interactions energy: -347.049
where: short stacking energy: -132.142
Base-Backbone interact. energy: -1.507
local terms energy: -151.518177
where:
bonds (distance) C4'-P energy: -27.952
bonds (distance) P-C4' energy: -33.014
flat angles C4'-P-C4' energy: -39.943
flat angles P-C4'-P energy: -17.632
tors. eta vs tors. theta energy: -32.977
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -478.529165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.529165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.739897 (E_RNA)
where:
Base-Base interactions energy: -329.620
where: short stacking energy: -133.927
Base-Backbone interact. energy: -0.825
local terms energy: -149.294906
where:
bonds (distance) C4'-P energy: -27.270
bonds (distance) P-C4' energy: -31.972
flat angles C4'-P-C4' energy: -31.725
flat angles P-C4'-P energy: -22.911
tors. eta vs tors. theta energy: -35.417
Dist. restrs. and SS energy: 1.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -457.594916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.594916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.836798 (E_RNA)
where:
Base-Base interactions energy: -311.093
where: short stacking energy: -124.679
Base-Backbone interact. energy: -0.762
local terms energy: -145.982493
where:
bonds (distance) C4'-P energy: -29.647
bonds (distance) P-C4' energy: -31.338
flat angles C4'-P-C4' energy: -32.638
flat angles P-C4'-P energy: -21.406
tors. eta vs tors. theta energy: -30.953
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: 7, replica: 6
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -442.659284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.659284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.218868 (E_RNA)
where:
Base-Base interactions energy: -315.465
where: short stacking energy: -114.244
Base-Backbone interact. energy: 1.782
local terms energy: -129.535601
where:
bonds (distance) C4'-P energy: -31.134
bonds (distance) P-C4' energy: -23.601
flat angles C4'-P-C4' energy: -25.903
flat angles P-C4'-P energy: -18.068
tors. eta vs tors. theta energy: -30.830
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: 195
Temperature: 1.250000
Total energy: -444.380500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.380500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.616306 (E_RNA)
where:
Base-Base interactions energy: -315.520
where: short stacking energy: -128.836
Base-Backbone interact. energy: -1.288
local terms energy: -127.808069
where:
bonds (distance) C4'-P energy: -24.323
bonds (distance) P-C4' energy: -22.802
flat angles C4'-P-C4' energy: -31.148
flat angles P-C4'-P energy: -17.404
tors. eta vs tors. theta energy: -32.131
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: 9, replica: 9
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -417.276112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.276112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.702344 (E_RNA)
where:
Base-Base interactions energy: -286.594
where: short stacking energy: -104.095
Base-Backbone interact. energy: -0.489
local terms energy: -130.619903
where:
bonds (distance) C4'-P energy: -24.624
bonds (distance) P-C4' energy: -31.932
flat angles C4'-P-C4' energy: -27.767
flat angles P-C4'-P energy: -17.847
tors. eta vs tors. theta energy: -28.450
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -399.504176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.504176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.982635 (E_RNA)
where:
Base-Base interactions energy: -280.731
where: short stacking energy: -119.060
Base-Backbone interact. energy: -0.722
local terms energy: -118.530061
where:
bonds (distance) C4'-P energy: -26.497
bonds (distance) P-C4' energy: -25.395
flat angles C4'-P-C4' energy: -23.887
flat angles P-C4'-P energy: -17.525
tors. eta vs tors. theta energy: -25.227
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: 1, replica: 3
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -552.655930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.655930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.142986 (E_RNA)
where:
Base-Base interactions energy: -392.091
where: short stacking energy: -157.973
Base-Backbone interact. energy: -0.931
local terms energy: -160.121028
where:
bonds (distance) C4'-P energy: -27.351
bonds (distance) P-C4' energy: -34.368
flat angles C4'-P-C4' energy: -36.857
flat angles P-C4'-P energy: -21.813
tors. eta vs tors. theta energy: -39.733
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: 10
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -528.218579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.218579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.330123 (E_RNA)
where:
Base-Base interactions energy: -375.979
where: short stacking energy: -138.378
Base-Backbone interact. energy: 0.477
local terms energy: -152.828112
where:
bonds (distance) C4'-P energy: -27.738
bonds (distance) P-C4' energy: -29.575
flat angles C4'-P-C4' energy: -35.056
flat angles P-C4'-P energy: -21.530
tors. eta vs tors. theta energy: -38.928
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: 3, replica: 4
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -506.152829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.152829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.580360 (E_RNA)
where:
Base-Base interactions energy: -349.873
where: short stacking energy: -139.735
Base-Backbone interact. energy: -1.177
local terms energy: -155.530059
where:
bonds (distance) C4'-P energy: -31.735
bonds (distance) P-C4' energy: -36.464
flat angles C4'-P-C4' energy: -31.993
flat angles P-C4'-P energy: -18.094
tors. eta vs tors. theta energy: -37.245
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: 196
Temperature: 1.050000
Total energy: -517.801019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.801019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.194893 (E_RNA)
where:
Base-Base interactions energy: -358.183
where: short stacking energy: -144.370
Base-Backbone interact. energy: -0.855
local terms energy: -159.156565
where:
bonds (distance) C4'-P energy: -32.308
bonds (distance) P-C4' energy: -33.001
flat angles C4'-P-C4' energy: -36.320
flat angles P-C4'-P energy: -16.074
tors. eta vs tors. theta energy: -41.454
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -484.583611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.583611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.249768 (E_RNA)
where:
Base-Base interactions energy: -339.743
where: short stacking energy: -131.822
Base-Backbone interact. energy: 1.591
local terms energy: -147.098175
where:
bonds (distance) C4'-P energy: -30.286
bonds (distance) P-C4' energy: -27.270
flat angles C4'-P-C4' energy: -28.725
flat angles P-C4'-P energy: -20.979
tors. eta vs tors. theta energy: -39.838
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -464.305340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.305340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.679941 (E_RNA)
where:
Base-Base interactions energy: -339.825
where: short stacking energy: -117.435
Base-Backbone interact. energy: 1.585
local terms energy: -126.440214
where:
bonds (distance) C4'-P energy: -31.242
bonds (distance) P-C4' energy: -26.379
flat angles C4'-P-C4' energy: -34.222
flat angles P-C4'-P energy: -3.521
tors. eta vs tors. theta energy: -31.076
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -440.911185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.911185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.572847 (E_RNA)
where:
Base-Base interactions energy: -305.058
where: short stacking energy: -111.731
Base-Backbone interact. energy: -0.838
local terms energy: -135.676437
where:
bonds (distance) C4'-P energy: -31.966
bonds (distance) P-C4' energy: -32.920
flat angles C4'-P-C4' energy: -30.481
flat angles P-C4'-P energy: -9.671
tors. eta vs tors. theta energy: -30.638
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: 1
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -435.871032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.871032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.455669 (E_RNA)
where:
Base-Base interactions energy: -303.586
where: short stacking energy: -114.713
Base-Backbone interact. energy: -1.001
local terms energy: -131.868742
where:
bonds (distance) C4'-P energy: -22.811
bonds (distance) P-C4' energy: -33.978
flat angles C4'-P-C4' energy: -28.619
flat angles P-C4'-P energy: -21.284
tors. eta vs tors. theta energy: -25.177
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -386.746481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.746481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.104529 (E_RNA)
where:
Base-Base interactions energy: -267.753
where: short stacking energy: -95.394
Base-Backbone interact. energy: -0.188
local terms energy: -119.163685
where:
bonds (distance) C4'-P energy: -27.771
bonds (distance) P-C4' energy: -26.238
flat angles C4'-P-C4' energy: -32.833
flat angles P-C4'-P energy: -13.941
tors. eta vs tors. theta energy: -18.380
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: 9
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -423.503763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.503763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.878749 (E_RNA)
where:
Base-Base interactions energy: -290.247
where: short stacking energy: -115.456
Base-Backbone interact. energy: -1.684
local terms energy: -131.947903
where:
bonds (distance) C4'-P energy: -23.247
bonds (distance) P-C4' energy: -30.777
flat angles C4'-P-C4' energy: -24.342
flat angles P-C4'-P energy: -19.943
tors. eta vs tors. theta energy: -33.639
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: 3
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -564.892860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.892860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.143796 (E_RNA)
where:
Base-Base interactions energy: -399.421
where: short stacking energy: -157.107
Base-Backbone interact. energy: -1.836
local terms energy: -163.886391
where:
bonds (distance) C4'-P energy: -31.345
bonds (distance) P-C4' energy: -34.763
flat angles C4'-P-C4' energy: -35.219
flat angles P-C4'-P energy: -24.609
tors. eta vs tors. theta energy: -37.951
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -531.897523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.897523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.597262 (E_RNA)
where:
Base-Base interactions energy: -362.969
where: short stacking energy: -155.507
Base-Backbone interact. energy: -0.501
local terms energy: -170.127194
where:
bonds (distance) C4'-P energy: -32.869
bonds (distance) P-C4' energy: -37.373
flat angles C4'-P-C4' energy: -36.518
flat angles P-C4'-P energy: -21.583
tors. eta vs tors. theta energy: -41.784
Dist. restrs. and SS energy: 1.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -509.269609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.269609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.509995 (E_RNA)
where:
Base-Base interactions energy: -347.230
where: short stacking energy: -143.478
Base-Backbone interact. energy: 1.301
local terms energy: -163.580805
where:
bonds (distance) C4'-P energy: -35.440
bonds (distance) P-C4' energy: -29.306
flat angles C4'-P-C4' energy: -33.763
flat angles P-C4'-P energy: -25.490
tors. eta vs tors. theta energy: -39.581
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: 8
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -511.929188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.929188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.407267 (E_RNA)
where:
Base-Base interactions energy: -352.385
where: short stacking energy: -141.727
Base-Backbone interact. energy: 0.039
local terms energy: -160.061064
where:
bonds (distance) C4'-P energy: -29.422
bonds (distance) P-C4' energy: -36.412
flat angles C4'-P-C4' energy: -32.437
flat angles P-C4'-P energy: -22.565
tors. eta vs tors. theta energy: -39.225
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -495.833614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.833614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.761253 (E_RNA)
where:
Base-Base interactions energy: -344.190
where: short stacking energy: -130.723
Base-Backbone interact. energy: -1.630
local terms energy: -150.940934
where:
bonds (distance) C4'-P energy: -28.818
bonds (distance) P-C4' energy: -32.754
flat angles C4'-P-C4' energy: -33.088
flat angles P-C4'-P energy: -20.884
tors. eta vs tors. theta energy: -35.397
Dist. restrs. and SS energy: 0.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -491.301692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.301692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.649853 (E_RNA)
where:
Base-Base interactions energy: -356.955
where: short stacking energy: -141.853
Base-Backbone interact. energy: -0.376
local terms energy: -134.319188
where:
bonds (distance) C4'-P energy: -28.979
bonds (distance) P-C4' energy: -23.780
flat angles C4'-P-C4' energy: -33.861
flat angles P-C4'-P energy: -13.817
tors. eta vs tors. theta energy: -33.883
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: 6
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -418.691951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.691951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.345147 (E_RNA)
where:
Base-Base interactions energy: -296.040
where: short stacking energy: -106.720
Base-Backbone interact. energy: -0.816
local terms energy: -124.489277
where:
bonds (distance) C4'-P energy: -23.134
bonds (distance) P-C4' energy: -26.381
flat angles C4'-P-C4' energy: -25.749
flat angles P-C4'-P energy: -17.202
tors. eta vs tors. theta energy: -32.023
Dist. restrs. and SS energy: 2.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -418.134921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.134921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.758495 (E_RNA)
where:
Base-Base interactions energy: -287.612
where: short stacking energy: -101.696
Base-Backbone interact. energy: -0.182
local terms energy: -130.964081
where:
bonds (distance) C4'-P energy: -31.278
bonds (distance) P-C4' energy: -32.088
flat angles C4'-P-C4' energy: -22.395
flat angles P-C4'-P energy: -17.348
tors. eta vs tors. theta energy: -27.856
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: 5
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -418.705308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.705308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.158864 (E_RNA)
where:
Base-Base interactions energy: -283.677
where: short stacking energy: -117.090
Base-Backbone interact. energy: 2.263
local terms energy: -137.744745
where:
bonds (distance) C4'-P energy: -30.696
bonds (distance) P-C4' energy: -25.154
flat angles C4'-P-C4' energy: -31.448
flat angles P-C4'-P energy: -21.415
tors. eta vs tors. theta energy: -29.031
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -409.829409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.829409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.589613 (E_RNA)
where:
Base-Base interactions energy: -287.328
where: short stacking energy: -117.030
Base-Backbone interact. energy: -0.862
local terms energy: -122.399347
where:
bonds (distance) C4'-P energy: -25.335
bonds (distance) P-C4' energy: -31.534
flat angles C4'-P-C4' energy: -30.046
flat angles P-C4'-P energy: -8.575
tors. eta vs tors. theta energy: -26.909
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -529.418781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.418781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.372434 (E_RNA)
where:
Base-Base interactions energy: -358.176
where: short stacking energy: -143.975
Base-Backbone interact. energy: -0.683
local terms energy: -171.513225
where:
bonds (distance) C4'-P energy: -33.274
bonds (distance) P-C4' energy: -36.832
flat angles C4'-P-C4' energy: -35.584
flat angles P-C4'-P energy: -25.509
tors. eta vs tors. theta energy: -40.314
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: 3
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -535.306950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.306950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.918971 (E_RNA)
where:
Base-Base interactions energy: -368.209
where: short stacking energy: -142.355
Base-Backbone interact. energy: -0.152
local terms energy: -167.558514
where:
bonds (distance) C4'-P energy: -33.924
bonds (distance) P-C4' energy: -37.499
flat angles C4'-P-C4' energy: -35.335
flat angles P-C4'-P energy: -21.728
tors. eta vs tors. theta energy: -39.074
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -521.018240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.018240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.008192 (E_RNA)
where:
Base-Base interactions energy: -361.114
where: short stacking energy: -140.721
Base-Backbone interact. energy: 0.202
local terms energy: -161.096605
where:
bonds (distance) C4'-P energy: -32.632
bonds (distance) P-C4' energy: -34.601
flat angles C4'-P-C4' energy: -32.604
flat angles P-C4'-P energy: -20.709
tors. eta vs tors. theta energy: -40.551
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: 4, replica: 10
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -493.945830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.945830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.985341 (E_RNA)
where:
Base-Base interactions energy: -334.900
where: short stacking energy: -122.302
Base-Backbone interact. energy: -0.463
local terms energy: -158.621651
where:
bonds (distance) C4'-P energy: -36.345
bonds (distance) P-C4' energy: -37.649
flat angles C4'-P-C4' energy: -35.018
flat angles P-C4'-P energy: -18.625
tors. eta vs tors. theta energy: -30.985
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -483.914699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.914699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.485861 (E_RNA)
where:
Base-Base interactions energy: -333.428
where: short stacking energy: -132.233
Base-Backbone interact. energy: 0.373
local terms energy: -151.431268
where:
bonds (distance) C4'-P energy: -30.865
bonds (distance) P-C4' energy: -34.541
flat angles C4'-P-C4' energy: -30.392
flat angles P-C4'-P energy: -22.078
tors. eta vs tors. theta energy: -33.555
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -470.306025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.306025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.025891 (E_RNA)
where:
Base-Base interactions energy: -324.769
where: short stacking energy: -123.441
Base-Backbone interact. energy: -1.193
local terms energy: -145.063789
where:
bonds (distance) C4'-P energy: -25.634
bonds (distance) P-C4' energy: -36.453
flat angles C4'-P-C4' energy: -33.923
flat angles P-C4'-P energy: -17.931
tors. eta vs tors. theta energy: -31.123
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -408.717559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.717559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.892718 (E_RNA)
where:
Base-Base interactions energy: -286.828
where: short stacking energy: -105.529
Base-Backbone interact. energy: -0.958
local terms energy: -121.106311
where:
bonds (distance) C4'-P energy: -34.291
bonds (distance) P-C4' energy: -21.392
flat angles C4'-P-C4' energy: -25.382
flat angles P-C4'-P energy: -18.474
tors. eta vs tors. theta energy: -21.567
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: 8, replica: 6
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -421.235384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.235384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.514952 (E_RNA)
where:
Base-Base interactions energy: -284.415
where: short stacking energy: -117.414
Base-Backbone interact. energy: -0.345
local terms energy: -136.754911
where:
bonds (distance) C4'-P energy: -33.248
bonds (distance) P-C4' energy: -33.420
flat angles C4'-P-C4' energy: -20.777
flat angles P-C4'-P energy: -22.699
tors. eta vs tors. theta energy: -26.611
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: 5
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -427.276485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.276485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.134035 (E_RNA)
where:
Base-Base interactions energy: -287.327
where: short stacking energy: -112.220
Base-Backbone interact. energy: 0.170
local terms energy: -140.977338
where:
bonds (distance) C4'-P energy: -30.064
bonds (distance) P-C4' energy: -30.094
flat angles C4'-P-C4' energy: -37.546
flat angles P-C4'-P energy: -19.052
tors. eta vs tors. theta energy: -24.221
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -420.005595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.005595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.569695 (E_RNA)
where:
Base-Base interactions energy: -293.311
where: short stacking energy: -109.072
Base-Backbone interact. energy: 0.674
local terms energy: -128.932629
where:
bonds (distance) C4'-P energy: -26.808
bonds (distance) P-C4' energy: -25.721
flat angles C4'-P-C4' energy: -34.556
flat angles P-C4'-P energy: -20.632
tors. eta vs tors. theta energy: -21.216
Dist. restrs. and SS energy: 1.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -542.792540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.792540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.786354 (E_RNA)
where:
Base-Base interactions energy: -381.600
where: short stacking energy: -162.132
Base-Backbone interact. energy: -0.480
local terms energy: -161.706036
where:
bonds (distance) C4'-P energy: -26.824
bonds (distance) P-C4' energy: -31.954
flat angles C4'-P-C4' energy: -38.437
flat angles P-C4'-P energy: -19.402
tors. eta vs tors. theta energy: -45.089
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -549.605434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.605434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.700819 (E_RNA)
where:
Base-Base interactions energy: -396.649
where: short stacking energy: -152.573
Base-Backbone interact. energy: 2.291
local terms energy: -155.342834
where:
bonds (distance) C4'-P energy: -30.509
bonds (distance) P-C4' energy: -28.158
flat angles C4'-P-C4' energy: -35.657
flat angles P-C4'-P energy: -21.437
tors. eta vs tors. theta energy: -39.582
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: 3, replica: 8
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -517.191801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.191801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.394831 (E_RNA)
where:
Base-Base interactions energy: -371.136
where: short stacking energy: -143.464
Base-Backbone interact. energy: 0.329
local terms energy: -146.588067
where:
bonds (distance) C4'-P energy: -23.338
bonds (distance) P-C4' energy: -24.435
flat angles C4'-P-C4' energy: -38.819
flat angles P-C4'-P energy: -21.181
tors. eta vs tors. theta energy: -38.815
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -507.135670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.135670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.230308 (E_RNA)
where:
Base-Base interactions energy: -348.511
where: short stacking energy: -141.361
Base-Backbone interact. energy: -1.634
local terms energy: -157.085255
where:
bonds (distance) C4'-P energy: -32.270
bonds (distance) P-C4' energy: -33.971
flat angles C4'-P-C4' energy: -30.023
flat angles P-C4'-P energy: -23.174
tors. eta vs tors. theta energy: -37.648
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: 5, replica: 10
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -481.123576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.123576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.624310 (E_RNA)
where:
Base-Base interactions energy: -327.108
where: short stacking energy: -129.832
Base-Backbone interact. energy: 5.035
local terms energy: -159.551030
where:
bonds (distance) C4'-P energy: -31.870
bonds (distance) P-C4' energy: -29.587
flat angles C4'-P-C4' energy: -33.779
flat angles P-C4'-P energy: -26.876
tors. eta vs tors. theta energy: -37.439
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: 6, replica: 2
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -477.349231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.349231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.485393 (E_RNA)
where:
Base-Base interactions energy: -335.938
where: short stacking energy: -129.477
Base-Backbone interact. energy: -0.746
local terms energy: -141.801214
where:
bonds (distance) C4'-P energy: -26.330
bonds (distance) P-C4' energy: -27.200
flat angles C4'-P-C4' energy: -36.514
flat angles P-C4'-P energy: -13.989
tors. eta vs tors. theta energy: -37.769
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: 1
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -436.631282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.631282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.101664 (E_RNA)
where:
Base-Base interactions energy: -317.712
where: short stacking energy: -130.685
Base-Backbone interact. energy: 0.443
local terms energy: -119.832593
where:
bonds (distance) C4'-P energy: -32.157
bonds (distance) P-C4' energy: -16.670
flat angles C4'-P-C4' energy: -28.592
flat angles P-C4'-P energy: -11.876
tors. eta vs tors. theta energy: -30.538
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -429.809244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.809244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.440622 (E_RNA)
where:
Base-Base interactions energy: -292.802
where: short stacking energy: -112.401
Base-Backbone interact. energy: -0.871
local terms energy: -136.767534
where:
bonds (distance) C4'-P energy: -22.583
bonds (distance) P-C4' energy: -32.287
flat angles C4'-P-C4' energy: -33.081
flat angles P-C4'-P energy: -18.962
tors. eta vs tors. theta energy: -29.855
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -430.567943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.567943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.431185 (E_RNA)
where:
Base-Base interactions energy: -291.406
where: short stacking energy: -120.692
Base-Backbone interact. energy: -0.838
local terms energy: -139.187486
where:
bonds (distance) C4'-P energy: -27.242
bonds (distance) P-C4' energy: -29.280
flat angles C4'-P-C4' energy: -35.537
flat angles P-C4'-P energy: -18.828
tors. eta vs tors. theta energy: -28.300
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: 10, replica: 9
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -414.117682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.117682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.847976 (E_RNA)
where:
Base-Base interactions energy: -279.566
where: short stacking energy: -109.442
Base-Backbone interact. energy: 1.578
local terms energy: -136.860521
where:
bonds (distance) C4'-P energy: -22.115
bonds (distance) P-C4' energy: -28.176
flat angles C4'-P-C4' energy: -31.319
flat angles P-C4'-P energy: -20.126
tors. eta vs tors. theta energy: -35.125
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: 3
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -559.659540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.659540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.787580 (E_RNA)
where:
Base-Base interactions energy: -389.451
where: short stacking energy: -154.472
Base-Backbone interact. energy: -0.936
local terms energy: -169.400903
where:
bonds (distance) C4'-P energy: -34.024
bonds (distance) P-C4' energy: -36.531
flat angles C4'-P-C4' energy: -35.062
flat angles P-C4'-P energy: -21.072
tors. eta vs tors. theta energy: -42.712
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -532.882758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.882758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.911150 (E_RNA)
where:
Base-Base interactions energy: -373.861
where: short stacking energy: -157.350
Base-Backbone interact. energy: 0.003
local terms energy: -160.053409
where:
bonds (distance) C4'-P energy: -24.739
bonds (distance) P-C4' energy: -35.587
flat angles C4'-P-C4' energy: -37.017
flat angles P-C4'-P energy: -19.268
tors. eta vs tors. theta energy: -43.442
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: 3, replica: 8
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -510.708943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.708943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.006326 (E_RNA)
where:
Base-Base interactions energy: -354.590
where: short stacking energy: -145.544
Base-Backbone interact. energy: -1.182
local terms energy: -155.234371
where:
bonds (distance) C4'-P energy: -25.003
bonds (distance) P-C4' energy: -33.085
flat angles C4'-P-C4' energy: -32.605
flat angles P-C4'-P energy: -22.923
tors. eta vs tors. theta energy: -41.618
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -478.789197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.789197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.499882 (E_RNA)
where:
Base-Base interactions energy: -335.289
where: short stacking energy: -129.876
Base-Backbone interact. energy: -1.199
local terms energy: -143.012562
where:
bonds (distance) C4'-P energy: -38.443
bonds (distance) P-C4' energy: -31.235
flat angles C4'-P-C4' energy: -24.766
flat angles P-C4'-P energy: -14.492
tors. eta vs tors. theta energy: -34.076
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -501.195509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.195509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.758237 (E_RNA)
where:
Base-Base interactions energy: -348.441
where: short stacking energy: -143.977
Base-Backbone interact. energy: -0.649
local terms energy: -152.667999
where:
bonds (distance) C4'-P energy: -33.255
bonds (distance) P-C4' energy: -30.022
flat angles C4'-P-C4' energy: -27.458
flat angles P-C4'-P energy: -20.231
tors. eta vs tors. theta energy: -41.703
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -468.177076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.177076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.617684 (E_RNA)
where:
Base-Base interactions energy: -326.826
where: short stacking energy: -130.281
Base-Backbone interact. energy: -1.760
local terms energy: -140.031205
where:
bonds (distance) C4'-P energy: -23.870
bonds (distance) P-C4' energy: -31.914
flat angles C4'-P-C4' energy: -34.541
flat angles P-C4'-P energy: -20.263
tors. eta vs tors. theta energy: -29.443
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -440.273970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.273970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.953106 (E_RNA)
where:
Base-Base interactions energy: -298.601
where: short stacking energy: -119.585
Base-Backbone interact. energy: -1.035
local terms energy: -141.316949
where:
bonds (distance) C4'-P energy: -23.195
bonds (distance) P-C4' energy: -31.606
flat angles C4'-P-C4' energy: -32.269
flat angles P-C4'-P energy: -16.527
tors. eta vs tors. theta energy: -37.720
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -422.431417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.431417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.187779 (E_RNA)
where:
Base-Base interactions energy: -293.756
where: short stacking energy: -118.891
Base-Backbone interact. energy: -1.236
local terms energy: -128.196207
where:
bonds (distance) C4'-P energy: -17.246
bonds (distance) P-C4' energy: -34.697
flat angles C4'-P-C4' energy: -27.373
flat angles P-C4'-P energy: -20.796
tors. eta vs tors. theta energy: -28.084
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -411.668101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.668101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.389845 (E_RNA)
where:
Base-Base interactions energy: -294.702
where: short stacking energy: -113.491
Base-Backbone interact. energy: -1.306
local terms energy: -116.381349
where:
bonds (distance) C4'-P energy: -24.864
bonds (distance) P-C4' energy: -25.964
flat angles C4'-P-C4' energy: -34.273
flat angles P-C4'-P energy: -0.910
tors. eta vs tors. theta energy: -30.370
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -396.408213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.408213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.078741 (E_RNA)
where:
Base-Base interactions energy: -275.557
where: short stacking energy: -107.300
Base-Backbone interact. energy: -0.184
local terms energy: -121.337071
where:
bonds (distance) C4'-P energy: -25.270
bonds (distance) P-C4' energy: -30.249
flat angles C4'-P-C4' energy: -26.167
flat angles P-C4'-P energy: -14.223
tors. eta vs tors. theta energy: -25.428
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -562.115490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.115490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.363567 (E_RNA)
where:
Base-Base interactions energy: -399.429
where: short stacking energy: -161.529
Base-Backbone interact. energy: -0.656
local terms energy: -163.278760
where:
bonds (distance) C4'-P energy: -31.878
bonds (distance) P-C4' energy: -36.205
flat angles C4'-P-C4' energy: -30.661
flat angles P-C4'-P energy: -24.588
tors. eta vs tors. theta energy: -39.947
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: 2, replica: 8
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -532.336658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.336658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.605383 (E_RNA)
where:
Base-Base interactions energy: -366.917
where: short stacking energy: -153.925
Base-Backbone interact. energy: -0.567
local terms energy: -165.121195
where:
bonds (distance) C4'-P energy: -29.803
bonds (distance) P-C4' energy: -29.622
flat angles C4'-P-C4' energy: -38.329
flat angles P-C4'-P energy: -22.245
tors. eta vs tors. theta energy: -45.122
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: 4
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -516.794158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.794158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.711761 (E_RNA)
where:
Base-Base interactions energy: -360.755
where: short stacking energy: -152.096
Base-Backbone interact. energy: -0.645
local terms energy: -156.311978
where:
bonds (distance) C4'-P energy: -25.098
bonds (distance) P-C4' energy: -32.811
flat angles C4'-P-C4' energy: -37.402
flat angles P-C4'-P energy: -17.188
tors. eta vs tors. theta energy: -43.812
Dist. restrs. and SS energy: 0.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -498.073127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.073127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.331574 (E_RNA)
where:
Base-Base interactions energy: -343.758
where: short stacking energy: -138.552
Base-Backbone interact. energy: -0.415
local terms energy: -154.159478
where:
bonds (distance) C4'-P energy: -25.349
bonds (distance) P-C4' energy: -31.636
flat angles C4'-P-C4' energy: -33.883
flat angles P-C4'-P energy: -23.692
tors. eta vs tors. theta energy: -39.599
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: 7
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -469.794488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.794488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.643631 (E_RNA)
where:
Base-Base interactions energy: -318.801
where: short stacking energy: -123.168
Base-Backbone interact. energy: -0.026
local terms energy: -151.816628
where:
bonds (distance) C4'-P energy: -30.724
bonds (distance) P-C4' energy: -35.188
flat angles C4'-P-C4' energy: -28.287
flat angles P-C4'-P energy: -22.274
tors. eta vs tors. theta energy: -35.345
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: 6, replica: 10
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -467.498977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.498977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.072710 (E_RNA)
where:
Base-Base interactions energy: -323.397
where: short stacking energy: -124.411
Base-Backbone interact. energy: 1.969
local terms energy: -146.645434
where:
bonds (distance) C4'-P energy: -32.282
bonds (distance) P-C4' energy: -32.919
flat angles C4'-P-C4' energy: -30.427
flat angles P-C4'-P energy: -23.205
tors. eta vs tors. theta energy: -27.812
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -453.405062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.405062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.710397 (E_RNA)
where:
Base-Base interactions energy: -317.555
where: short stacking energy: -121.166
Base-Backbone interact. energy: 7.477
local terms energy: -143.632696
where:
bonds (distance) C4'-P energy: -25.696
bonds (distance) P-C4' energy: -34.380
flat angles C4'-P-C4' energy: -28.096
flat angles P-C4'-P energy: -15.228
tors. eta vs tors. theta energy: -40.234
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: 8, replica: 9
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -420.769593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.769593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.467028 (E_RNA)
where:
Base-Base interactions energy: -291.211
where: short stacking energy: -110.988
Base-Backbone interact. energy: -0.246
local terms energy: -130.009336
where:
bonds (distance) C4'-P energy: -28.643
bonds (distance) P-C4' energy: -32.610
flat angles C4'-P-C4' energy: -29.621
flat angles P-C4'-P energy: -15.267
tors. eta vs tors. theta energy: -23.869
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: 9, replica: 1
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -441.501277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.501277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.672994 (E_RNA)
where:
Base-Base interactions energy: -294.833
where: short stacking energy: -116.417
Base-Backbone interact. energy: 1.365
local terms energy: -148.204615
where:
bonds (distance) C4'-P energy: -29.121
bonds (distance) P-C4' energy: -33.460
flat angles C4'-P-C4' energy: -32.765
flat angles P-C4'-P energy: -20.941
tors. eta vs tors. theta energy: -31.917
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -406.579261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.579261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.946384 (E_RNA)
where:
Base-Base interactions energy: -280.502
where: short stacking energy: -93.080
Base-Backbone interact. energy: -0.149
local terms energy: -126.295677
where:
bonds (distance) C4'-P energy: -29.629
bonds (distance) P-C4' energy: -35.027
flat angles C4'-P-C4' energy: -26.210
flat angles P-C4'-P energy: -16.971
tors. eta vs tors. theta energy: -18.459
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: 1, replica: 3
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -562.999466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.999466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.140935 (E_RNA)
where:
Base-Base interactions energy: -394.338
where: short stacking energy: -155.955
Base-Backbone interact. energy: -1.975
local terms energy: -166.828269
where:
bonds (distance) C4'-P energy: -34.495
bonds (distance) P-C4' energy: -35.367
flat angles C4'-P-C4' energy: -28.586
flat angles P-C4'-P energy: -23.792
tors. eta vs tors. theta energy: -44.588
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -522.854055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.854055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.277690 (E_RNA)
where:
Base-Base interactions energy: -355.056
where: short stacking energy: -141.086
Base-Backbone interact. energy: -1.454
local terms energy: -166.768261
where:
bonds (distance) C4'-P energy: -32.087
bonds (distance) P-C4' energy: -37.070
flat angles C4'-P-C4' energy: -36.332
flat angles P-C4'-P energy: -19.687
tors. eta vs tors. theta energy: -41.592
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -512.021058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.021058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.327225 (E_RNA)
where:
Base-Base interactions energy: -345.137
where: short stacking energy: -144.235
Base-Backbone interact. energy: -1.877
local terms energy: -165.313528
where:
bonds (distance) C4'-P energy: -27.855
bonds (distance) P-C4' energy: -35.789
flat angles C4'-P-C4' energy: -37.571
flat angles P-C4'-P energy: -24.242
tors. eta vs tors. theta energy: -39.856
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: 2
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -469.100168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.100168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.376538 (E_RNA)
where:
Base-Base interactions energy: -325.983
where: short stacking energy: -146.180
Base-Backbone interact. energy: 3.529
local terms energy: -146.922767
where:
bonds (distance) C4'-P energy: -34.058
bonds (distance) P-C4' energy: -24.705
flat angles C4'-P-C4' energy: -32.456
flat angles P-C4'-P energy: -20.781
tors. eta vs tors. theta energy: -34.921
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -459.153369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.153369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.687819 (E_RNA)
where:
Base-Base interactions energy: -306.174
where: short stacking energy: -131.184
Base-Backbone interact. energy: -0.848
local terms energy: -152.665951
where:
bonds (distance) C4'-P energy: -27.822
bonds (distance) P-C4' energy: -36.141
flat angles C4'-P-C4' energy: -31.946
flat angles P-C4'-P energy: -23.744
tors. eta vs tors. theta energy: -33.012
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -456.622702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.622702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.300668 (E_RNA)
where:
Base-Base interactions energy: -314.697
where: short stacking energy: -126.008
Base-Backbone interact. energy: -0.686
local terms energy: -141.917963
where:
bonds (distance) C4'-P energy: -26.088
bonds (distance) P-C4' energy: -29.629
flat angles C4'-P-C4' energy: -31.760
flat angles P-C4'-P energy: -24.725
tors. eta vs tors. theta energy: -29.717
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 202
Temperature: 1.200000
Total energy: -443.718948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.718948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.595975 (E_RNA)
where:
Base-Base interactions energy: -313.370
where: short stacking energy: -124.708
Base-Backbone interact. energy: -0.218
local terms energy: -131.007584
where:
bonds (distance) C4'-P energy: -25.002
bonds (distance) P-C4' energy: -31.590
flat angles C4'-P-C4' energy: -27.236
flat angles P-C4'-P energy: -17.970
tors. eta vs tors. theta energy: -29.210
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: 8, replica: 6
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -449.174389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.174389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.325539 (E_RNA)
where:
Base-Base interactions energy: -298.932
where: short stacking energy: -118.262
Base-Backbone interact. energy: -0.469
local terms energy: -150.923604
where:
bonds (distance) C4'-P energy: -32.616
bonds (distance) P-C4' energy: -30.082
flat angles C4'-P-C4' energy: -34.250
flat angles P-C4'-P energy: -25.456
tors. eta vs tors. theta energy: -28.519
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -442.786478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.786478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.961861 (E_RNA)
where:
Base-Base interactions energy: -302.826
where: short stacking energy: -123.957
Base-Backbone interact. energy: 1.291
local terms energy: -141.427123
where:
bonds (distance) C4'-P energy: -27.151
bonds (distance) P-C4' energy: -31.786
flat angles C4'-P-C4' energy: -27.106
flat angles P-C4'-P energy: -18.969
tors. eta vs tors. theta energy: -36.414
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: 10, replica: 5
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -399.816527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.816527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.084306 (E_RNA)
where:
Base-Base interactions energy: -278.469
where: short stacking energy: -110.919
Base-Backbone interact. energy: -0.542
local terms energy: -125.073525
where:
bonds (distance) C4'-P energy: -30.299
bonds (distance) P-C4' energy: -23.416
flat angles C4'-P-C4' energy: -30.631
flat angles P-C4'-P energy: -14.899
tors. eta vs tors. theta energy: -25.829
Dist. restrs. and SS energy: 4.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -550.651338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.651338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.944539 (E_RNA)
where:
Base-Base interactions energy: -384.791
where: short stacking energy: -144.390
Base-Backbone interact. energy: 0.031
local terms energy: -166.184355
where:
bonds (distance) C4'-P energy: -31.056
bonds (distance) P-C4' energy: -35.349
flat angles C4'-P-C4' energy: -34.740
flat angles P-C4'-P energy: -22.803
tors. eta vs tors. theta energy: -42.238
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -517.743986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.743986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.884999 (E_RNA)
where:
Base-Base interactions energy: -359.997
where: short stacking energy: -144.648
Base-Backbone interact. energy: 0.115
local terms energy: -158.003032
where:
bonds (distance) C4'-P energy: -29.271
bonds (distance) P-C4' energy: -34.497
flat angles C4'-P-C4' energy: -32.669
flat angles P-C4'-P energy: -21.038
tors. eta vs tors. theta energy: -40.528
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -515.602900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.602900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.371426 (E_RNA)
where:
Base-Base interactions energy: -347.458
where: short stacking energy: -137.625
Base-Backbone interact. energy: -0.007
local terms energy: -168.906334
where:
bonds (distance) C4'-P energy: -31.344
bonds (distance) P-C4' energy: -37.186
flat angles C4'-P-C4' energy: -34.266
flat angles P-C4'-P energy: -21.375
tors. eta vs tors. theta energy: -44.734
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: 4, replica: 7
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -466.602386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.602386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.099554 (E_RNA)
where:
Base-Base interactions energy: -327.897
where: short stacking energy: -121.710
Base-Backbone interact. energy: -1.303
local terms energy: -137.900291
where:
bonds (distance) C4'-P energy: -21.894
bonds (distance) P-C4' energy: -35.288
flat angles C4'-P-C4' energy: -31.881
flat angles P-C4'-P energy: -18.902
tors. eta vs tors. theta energy: -29.935
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: 2
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -483.605390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.605390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.867479 (E_RNA)
where:
Base-Base interactions energy: -330.210
where: short stacking energy: -135.530
Base-Backbone interact. energy: -0.567
local terms energy: -153.089957
where:
bonds (distance) C4'-P energy: -28.043
bonds (distance) P-C4' energy: -30.678
flat angles C4'-P-C4' energy: -30.791
flat angles P-C4'-P energy: -23.334
tors. eta vs tors. theta energy: -40.244
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -463.940651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.940651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.273684 (E_RNA)
where:
Base-Base interactions energy: -322.687
where: short stacking energy: -114.777
Base-Backbone interact. energy: -0.614
local terms energy: -140.971873
where:
bonds (distance) C4'-P energy: -30.449
bonds (distance) P-C4' energy: -32.062
flat angles C4'-P-C4' energy: -27.515
flat angles P-C4'-P energy: -20.484
tors. eta vs tors. theta energy: -30.461
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -459.028247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.028247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.095227 (E_RNA)
where:
Base-Base interactions energy: -315.741
where: short stacking energy: -126.953
Base-Backbone interact. energy: 1.123
local terms energy: -144.477020
where:
bonds (distance) C4'-P energy: -25.761
bonds (distance) P-C4' energy: -33.000
flat angles C4'-P-C4' energy: -32.046
flat angles P-C4'-P energy: -18.460
tors. eta vs tors. theta energy: -35.209
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -461.209026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.209026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.092875 (E_RNA)
where:
Base-Base interactions energy: -332.506
where: short stacking energy: -132.306
Base-Backbone interact. energy: -0.309
local terms energy: -129.278249
where:
bonds (distance) C4'-P energy: -16.054
bonds (distance) P-C4' energy: -28.970
flat angles C4'-P-C4' energy: -27.990
flat angles P-C4'-P energy: -19.766
tors. eta vs tors. theta energy: -36.499
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: 6
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -427.460929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.460929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.630923 (E_RNA)
where:
Base-Base interactions energy: -291.021
where: short stacking energy: -111.125
Base-Backbone interact. energy: -1.607
local terms energy: -135.003369
where:
bonds (distance) C4'-P energy: -26.754
bonds (distance) P-C4' energy: -32.749
flat angles C4'-P-C4' energy: -27.390
flat angles P-C4'-P energy: -18.980
tors. eta vs tors. theta energy: -29.131
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: 10, replica: 5
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -400.065314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.065314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.022128 (E_RNA)
where:
Base-Base interactions energy: -289.559
where: short stacking energy: -102.532
Base-Backbone interact. energy: -1.443
local terms energy: -110.019692
where:
bonds (distance) C4'-P energy: -26.505
bonds (distance) P-C4' energy: -16.660
flat angles C4'-P-C4' energy: -25.185
flat angles P-C4'-P energy: -18.762
tors. eta vs tors. theta energy: -22.907
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: 3
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -548.291056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.291056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.359799 (E_RNA)
where:
Base-Base interactions energy: -370.526
where: short stacking energy: -144.117
Base-Backbone interact. energy: -0.558
local terms energy: -179.275802
where:
bonds (distance) C4'-P energy: -38.260
bonds (distance) P-C4' energy: -32.338
flat angles C4'-P-C4' energy: -32.093
flat angles P-C4'-P energy: -30.111
tors. eta vs tors. theta energy: -46.473
Dist. restrs. and SS energy: 2.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -527.115801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.115801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.267269 (E_RNA)
where:
Base-Base interactions energy: -358.326
where: short stacking energy: -147.017
Base-Backbone interact. energy: -0.643
local terms energy: -168.299102
where:
bonds (distance) C4'-P energy: -32.197
bonds (distance) P-C4' energy: -35.139
flat angles C4'-P-C4' energy: -34.196
flat angles P-C4'-P energy: -26.765
tors. eta vs tors. theta energy: -40.003
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: 8
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -513.400154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.400154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.080829 (E_RNA)
where:
Base-Base interactions energy: -354.211
where: short stacking energy: -149.421
Base-Backbone interact. energy: -0.360
local terms energy: -159.510417
where:
bonds (distance) C4'-P energy: -33.520
bonds (distance) P-C4' energy: -30.241
flat angles C4'-P-C4' energy: -34.893
flat angles P-C4'-P energy: -16.856
tors. eta vs tors. theta energy: -44.001
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: 7
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -482.929964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.929964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.194766 (E_RNA)
where:
Base-Base interactions energy: -322.449
where: short stacking energy: -120.635
Base-Backbone interact. energy: -0.316
local terms energy: -160.430277
where:
bonds (distance) C4'-P energy: -37.266
bonds (distance) P-C4' energy: -34.302
flat angles C4'-P-C4' energy: -29.554
flat angles P-C4'-P energy: -26.868
tors. eta vs tors. theta energy: -32.440
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: 5, replica: 10
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -482.109277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.109277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.491523 (E_RNA)
where:
Base-Base interactions energy: -327.679
where: short stacking energy: -130.420
Base-Backbone interact. energy: -0.089
local terms energy: -154.723263
where:
bonds (distance) C4'-P energy: -29.123
bonds (distance) P-C4' energy: -35.486
flat angles C4'-P-C4' energy: -32.682
flat angles P-C4'-P energy: -27.253
tors. eta vs tors. theta energy: -30.180
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -460.566233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.566233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.899875 (E_RNA)
where:
Base-Base interactions energy: -325.803
where: short stacking energy: -119.712
Base-Backbone interact. energy: 1.601
local terms energy: -136.698595
where:
bonds (distance) C4'-P energy: -26.276
bonds (distance) P-C4' energy: -31.969
flat angles C4'-P-C4' energy: -29.306
flat angles P-C4'-P energy: -20.309
tors. eta vs tors. theta energy: -28.839
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: 1
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -473.263129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.263129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.872997 (E_RNA)
where:
Base-Base interactions energy: -317.972
where: short stacking energy: -123.029
Base-Backbone interact. energy: -1.908
local terms energy: -153.993359
where:
bonds (distance) C4'-P energy: -32.429
bonds (distance) P-C4' energy: -32.361
flat angles C4'-P-C4' energy: -33.355
flat angles P-C4'-P energy: -22.373
tors. eta vs tors. theta energy: -33.474
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: 9
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -433.672602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.672602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.614336 (E_RNA)
where:
Base-Base interactions energy: -292.910
where: short stacking energy: -119.406
Base-Backbone interact. energy: -0.511
local terms energy: -141.193027
where:
bonds (distance) C4'-P energy: -32.868
bonds (distance) P-C4' energy: -27.517
flat angles C4'-P-C4' energy: -32.861
flat angles P-C4'-P energy: -12.444
tors. eta vs tors. theta energy: -35.503
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: 5
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -398.673473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.673473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.847339 (E_RNA)
where:
Base-Base interactions energy: -279.845
where: short stacking energy: -102.027
Base-Backbone interact. energy: 0.394
local terms energy: -123.396110
where:
bonds (distance) C4'-P energy: -31.558
bonds (distance) P-C4' energy: -31.721
flat angles C4'-P-C4' energy: -25.341
flat angles P-C4'-P energy: -12.226
tors. eta vs tors. theta energy: -22.551
Dist. restrs. and SS energy: 4.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -418.348001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.348001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.349143 (E_RNA)
where:
Base-Base interactions energy: -294.340
where: short stacking energy: -120.974
Base-Backbone interact. energy: -0.005
local terms energy: -124.004973
where:
bonds (distance) C4'-P energy: -26.632
bonds (distance) P-C4' energy: -20.735
flat angles C4'-P-C4' energy: -28.802
flat angles P-C4'-P energy: -16.312
tors. eta vs tors. theta energy: -31.523
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -553.169231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.169231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.543413 (E_RNA)
where:
Base-Base interactions energy: -389.886
where: short stacking energy: -141.985
Base-Backbone interact. energy: -0.305
local terms energy: -163.352386
where:
bonds (distance) C4'-P energy: -34.258
bonds (distance) P-C4' energy: -35.677
flat angles C4'-P-C4' energy: -33.812
flat angles P-C4'-P energy: -19.597
tors. eta vs tors. theta energy: -40.008
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -531.822667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.822667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.257220 (E_RNA)
where:
Base-Base interactions energy: -366.134
where: short stacking energy: -147.685
Base-Backbone interact. energy: -1.118
local terms energy: -165.005258
where:
bonds (distance) C4'-P energy: -29.870
bonds (distance) P-C4' energy: -33.358
flat angles C4'-P-C4' energy: -39.073
flat angles P-C4'-P energy: -22.131
tors. eta vs tors. theta energy: -40.575
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: 4
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -520.850936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.850936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.355547 (E_RNA)
where:
Base-Base interactions energy: -360.828
where: short stacking energy: -139.199
Base-Backbone interact. energy: -1.549
local terms energy: -158.978898
where:
bonds (distance) C4'-P energy: -27.770
bonds (distance) P-C4' energy: -31.992
flat angles C4'-P-C4' energy: -37.281
flat angles P-C4'-P energy: -20.088
tors. eta vs tors. theta energy: -41.847
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -478.865822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.865822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.036298 (E_RNA)
where:
Base-Base interactions energy: -336.890
where: short stacking energy: -143.478
Base-Backbone interact. energy: -0.026
local terms energy: -142.120728
where:
bonds (distance) C4'-P energy: -23.875
bonds (distance) P-C4' energy: -29.608
flat angles C4'-P-C4' energy: -26.755
flat angles P-C4'-P energy: -23.574
tors. eta vs tors. theta energy: -38.309
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: 7
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -472.153719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.153719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.248491 (E_RNA)
where:
Base-Base interactions energy: -324.446
where: short stacking energy: -113.437
Base-Backbone interact. energy: 0.102
local terms energy: -147.904074
where:
bonds (distance) C4'-P energy: -26.555
bonds (distance) P-C4' energy: -24.603
flat angles C4'-P-C4' energy: -38.200
flat angles P-C4'-P energy: -21.301
tors. eta vs tors. theta energy: -37.246
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: 6, replica: 2
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -451.615340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.615340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.110807 (E_RNA)
where:
Base-Base interactions energy: -314.050
where: short stacking energy: -113.615
Base-Backbone interact. energy: -0.496
local terms energy: -137.563948
where:
bonds (distance) C4'-P energy: -32.700
bonds (distance) P-C4' energy: -26.177
flat angles C4'-P-C4' energy: -31.771
flat angles P-C4'-P energy: -19.288
tors. eta vs tors. theta energy: -27.627
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: 1
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -467.761786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.761786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.537576 (E_RNA)
where:
Base-Base interactions energy: -316.468
where: short stacking energy: -125.168
Base-Backbone interact. energy: -0.370
local terms energy: -151.699269
where:
bonds (distance) C4'-P energy: -16.708
bonds (distance) P-C4' energy: -31.271
flat angles C4'-P-C4' energy: -39.867
flat angles P-C4'-P energy: -22.383
tors. eta vs tors. theta energy: -41.470
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: 8, replica: 9
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -432.473100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.473100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.449951 (E_RNA)
where:
Base-Base interactions energy: -288.767
where: short stacking energy: -107.734
Base-Backbone interact. energy: -1.067
local terms energy: -143.616095
where:
bonds (distance) C4'-P energy: -37.213
bonds (distance) P-C4' energy: -25.613
flat angles C4'-P-C4' energy: -31.584
flat angles P-C4'-P energy: -17.789
tors. eta vs tors. theta energy: -31.418
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: 5
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -410.395517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.395517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.979642 (E_RNA)
where:
Base-Base interactions energy: -286.149
where: short stacking energy: -104.972
Base-Backbone interact. energy: 1.353
local terms energy: -126.183723
where:
bonds (distance) C4'-P energy: -31.194
bonds (distance) P-C4' energy: -25.968
flat angles C4'-P-C4' energy: -31.633
flat angles P-C4'-P energy: -16.880
tors. eta vs tors. theta energy: -20.509
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -420.602453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.602453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.878979 (E_RNA)
where:
Base-Base interactions energy: -296.721
where: short stacking energy: -120.438
Base-Backbone interact. energy: 2.322
local terms energy: -126.480235
where:
bonds (distance) C4'-P energy: -27.076
bonds (distance) P-C4' energy: -23.222
flat angles C4'-P-C4' energy: -27.620
flat angles P-C4'-P energy: -18.116
tors. eta vs tors. theta energy: -30.445
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: 1, replica: 3
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -548.859375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.859375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.628896 (E_RNA)
where:
Base-Base interactions energy: -386.979
where: short stacking energy: -141.977
Base-Backbone interact. energy: -0.649
local terms energy: -162.000764
where:
bonds (distance) C4'-P energy: -30.581
bonds (distance) P-C4' energy: -31.616
flat angles C4'-P-C4' energy: -34.796
flat angles P-C4'-P energy: -22.739
tors. eta vs tors. theta energy: -42.268
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: 2, replica: 8
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -531.716200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.716200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.287563 (E_RNA)
where:
Base-Base interactions energy: -359.381
where: short stacking energy: -153.487
Base-Backbone interact. energy: -0.130
local terms energy: -172.777302
where:
bonds (distance) C4'-P energy: -34.050
bonds (distance) P-C4' energy: -30.848
flat angles C4'-P-C4' energy: -38.778
flat angles P-C4'-P energy: -23.719
tors. eta vs tors. theta energy: -45.382
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: 4
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -510.628278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.628278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.301962 (E_RNA)
where:
Base-Base interactions energy: -359.358
where: short stacking energy: -148.330
Base-Backbone interact. energy: 0.342
local terms energy: -152.286219
where:
bonds (distance) C4'-P energy: -25.261
bonds (distance) P-C4' energy: -31.961
flat angles C4'-P-C4' energy: -32.157
flat angles P-C4'-P energy: -21.873
tors. eta vs tors. theta energy: -41.034
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -487.242705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.242705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.521167 (E_RNA)
where:
Base-Base interactions energy: -336.599
where: short stacking energy: -141.514
Base-Backbone interact. energy: -0.109
local terms energy: -150.813500
where:
bonds (distance) C4'-P energy: -26.709
bonds (distance) P-C4' energy: -32.346
flat angles C4'-P-C4' energy: -32.515
flat angles P-C4'-P energy: -22.525
tors. eta vs tors. theta energy: -36.718
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -464.054263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.054263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.355006 (E_RNA)
where:
Base-Base interactions energy: -325.082
where: short stacking energy: -118.255
Base-Backbone interact. energy: -2.969
local terms energy: -136.303948
where:
bonds (distance) C4'-P energy: -24.962
bonds (distance) P-C4' energy: -29.667
flat angles C4'-P-C4' energy: -33.718
flat angles P-C4'-P energy: -13.784
tors. eta vs tors. theta energy: -34.173
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: 6, replica: 2
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -458.968367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.968367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.897308 (E_RNA)
where:
Base-Base interactions energy: -322.259
where: short stacking energy: -120.194
Base-Backbone interact. energy: -0.327
local terms energy: -137.311500
where:
bonds (distance) C4'-P energy: -26.030
bonds (distance) P-C4' energy: -30.724
flat angles C4'-P-C4' energy: -33.639
flat angles P-C4'-P energy: -14.044
tors. eta vs tors. theta energy: -32.875
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -451.090449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.090449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.195305 (E_RNA)
where:
Base-Base interactions energy: -304.667
where: short stacking energy: -118.268
Base-Backbone interact. energy: -0.004
local terms energy: -146.524345
where:
bonds (distance) C4'-P energy: -32.511
bonds (distance) P-C4' energy: -31.604
flat angles C4'-P-C4' energy: -28.302
flat angles P-C4'-P energy: -24.195
tors. eta vs tors. theta energy: -29.912
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -454.829025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.829025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.654065 (E_RNA)
where:
Base-Base interactions energy: -324.675
where: short stacking energy: -116.283
Base-Backbone interact. energy: -0.268
local terms energy: -130.711122
where:
bonds (distance) C4'-P energy: -15.531
bonds (distance) P-C4' energy: -33.768
flat angles C4'-P-C4' energy: -29.783
flat angles P-C4'-P energy: -15.574
tors. eta vs tors. theta energy: -36.055
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: 5
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -412.959598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.959598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.214269 (E_RNA)
where:
Base-Base interactions energy: -292.721
where: short stacking energy: -108.492
Base-Backbone interact. energy: -1.139
local terms energy: -119.354043
where:
bonds (distance) C4'-P energy: -27.761
bonds (distance) P-C4' energy: -30.957
flat angles C4'-P-C4' energy: -19.630
flat angles P-C4'-P energy: -20.404
tors. eta vs tors. theta energy: -20.602
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: 10, replica: 6
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -403.661038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.661038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.591983 (E_RNA)
where:
Base-Base interactions energy: -271.204
where: short stacking energy: -102.166
Base-Backbone interact. energy: -0.684
local terms energy: -132.703320
where:
bonds (distance) C4'-P energy: -27.474
bonds (distance) P-C4' energy: -28.693
flat angles C4'-P-C4' energy: -25.091
flat angles P-C4'-P energy: -20.030
tors. eta vs tors. theta energy: -31.415
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: 3
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -556.398587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.398587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.049741 (E_RNA)
where:
Base-Base interactions energy: -389.378
where: short stacking energy: -149.623
Base-Backbone interact. energy: -1.777
local terms energy: -165.894572
where:
bonds (distance) C4'-P energy: -36.402
bonds (distance) P-C4' energy: -28.950
flat angles C4'-P-C4' energy: -34.925
flat angles P-C4'-P energy: -18.987
tors. eta vs tors. theta energy: -46.631
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -538.410502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.410502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.619913 (E_RNA)
where:
Base-Base interactions energy: -370.180
where: short stacking energy: -156.546
Base-Backbone interact. energy: -0.342
local terms energy: -168.098178
where:
bonds (distance) C4'-P energy: -29.413
bonds (distance) P-C4' energy: -32.914
flat angles C4'-P-C4' energy: -32.056
flat angles P-C4'-P energy: -24.886
tors. eta vs tors. theta energy: -48.830
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -518.634473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.634473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.247213 (E_RNA)
where:
Base-Base interactions energy: -357.709
where: short stacking energy: -147.372
Base-Backbone interact. energy: -0.572
local terms energy: -160.966650
where:
bonds (distance) C4'-P energy: -28.882
bonds (distance) P-C4' energy: -25.623
flat angles C4'-P-C4' energy: -38.330
flat angles P-C4'-P energy: -22.012
tors. eta vs tors. theta energy: -46.121
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -507.078076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.078076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.400689 (E_RNA)
where:
Base-Base interactions energy: -349.447
where: short stacking energy: -140.788
Base-Backbone interact. energy: 0.064
local terms energy: -158.017483
where:
bonds (distance) C4'-P energy: -31.813
bonds (distance) P-C4' energy: -26.615
flat angles C4'-P-C4' energy: -37.192
flat angles P-C4'-P energy: -16.946
tors. eta vs tors. theta energy: -45.451
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: 5, replica: 10
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -486.618731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.618731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.907431 (E_RNA)
where:
Base-Base interactions energy: -336.712
where: short stacking energy: -137.725
Base-Backbone interact. energy: -0.300
local terms energy: -149.895248
where:
bonds (distance) C4'-P energy: -20.427
bonds (distance) P-C4' energy: -33.438
flat angles C4'-P-C4' energy: -32.493
flat angles P-C4'-P energy: -24.070
tors. eta vs tors. theta energy: -39.467
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -440.153100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.153100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.316829 (E_RNA)
where:
Base-Base interactions energy: -307.655
where: short stacking energy: -117.573
Base-Backbone interact. energy: -0.801
local terms energy: -131.861524
where:
bonds (distance) C4'-P energy: -25.078
bonds (distance) P-C4' energy: -28.498
flat angles C4'-P-C4' energy: -30.694
flat angles P-C4'-P energy: -21.615
tors. eta vs tors. theta energy: -25.976
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -446.111399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.111399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.807254 (E_RNA)
where:
Base-Base interactions energy: -288.806
where: short stacking energy: -117.661
Base-Backbone interact. energy: -0.751
local terms energy: -158.250227
where:
bonds (distance) C4'-P energy: -30.264
bonds (distance) P-C4' energy: -33.178
flat angles C4'-P-C4' energy: -36.999
flat angles P-C4'-P energy: -20.916
tors. eta vs tors. theta energy: -36.894
Dist. restrs. and SS energy: 1.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -439.155015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.155015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.950871 (E_RNA)
where:
Base-Base interactions energy: -292.455
where: short stacking energy: -112.902
Base-Backbone interact. energy: -0.023
local terms energy: -147.472585
where:
bonds (distance) C4'-P energy: -34.278
bonds (distance) P-C4' energy: -31.253
flat angles C4'-P-C4' energy: -24.857
flat angles P-C4'-P energy: -24.357
tors. eta vs tors. theta energy: -32.728
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: 9, replica: 5
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -399.193457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.193457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.192676 (E_RNA)
where:
Base-Base interactions energy: -261.027
where: short stacking energy: -102.154
Base-Backbone interact. energy: 0.508
local terms energy: -139.674291
where:
bonds (distance) C4'-P energy: -24.436
bonds (distance) P-C4' energy: -33.454
flat angles C4'-P-C4' energy: -34.313
flat angles P-C4'-P energy: -25.496
tors. eta vs tors. theta energy: -21.976
Dist. restrs. and SS energy: 0.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -398.904501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.904501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.460391 (E_RNA)
where:
Base-Base interactions energy: -260.904
where: short stacking energy: -100.863
Base-Backbone interact. energy: 0.248
local terms energy: -138.804412
where:
bonds (distance) C4'-P energy: -36.782
bonds (distance) P-C4' energy: -26.481
flat angles C4'-P-C4' energy: -33.893
flat angles P-C4'-P energy: -14.744
tors. eta vs tors. theta energy: -26.905
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: 3
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -556.895167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.895167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.224548 (E_RNA)
where:
Base-Base interactions energy: -387.842
where: short stacking energy: -159.173
Base-Backbone interact. energy: -0.849
local terms energy: -168.533937
where:
bonds (distance) C4'-P energy: -28.473
bonds (distance) P-C4' energy: -34.034
flat angles C4'-P-C4' energy: -38.654
flat angles P-C4'-P energy: -21.991
tors. eta vs tors. theta energy: -45.381
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -537.760178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.760178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.547749 (E_RNA)
where:
Base-Base interactions energy: -367.749
where: short stacking energy: -150.325
Base-Backbone interact. energy: -1.558
local terms energy: -169.240708
where:
bonds (distance) C4'-P energy: -30.721
bonds (distance) P-C4' energy: -32.643
flat angles C4'-P-C4' energy: -36.012
flat angles P-C4'-P energy: -24.904
tors. eta vs tors. theta energy: -44.960
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -506.674270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.674270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.026705 (E_RNA)
where:
Base-Base interactions energy: -348.030
where: short stacking energy: -148.338
Base-Backbone interact. energy: 0.789
local terms energy: -159.786293
where:
bonds (distance) C4'-P energy: -29.944
bonds (distance) P-C4' energy: -27.025
flat angles C4'-P-C4' energy: -40.672
flat angles P-C4'-P energy: -20.896
tors. eta vs tors. theta energy: -41.250
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: 8
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -495.375929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.375929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.926501 (E_RNA)
where:
Base-Base interactions energy: -339.033
where: short stacking energy: -142.414
Base-Backbone interact. energy: 1.664
local terms energy: -158.557529
where:
bonds (distance) C4'-P energy: -28.021
bonds (distance) P-C4' energy: -31.366
flat angles C4'-P-C4' energy: -35.396
flat angles P-C4'-P energy: -24.638
tors. eta vs tors. theta energy: -39.136
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: 5, replica: 10
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -479.323378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.323378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.018672 (E_RNA)
where:
Base-Base interactions energy: -319.354
where: short stacking energy: -129.729
Base-Backbone interact. energy: 1.784
local terms energy: -162.448771
where:
bonds (distance) C4'-P energy: -34.706
bonds (distance) P-C4' energy: -38.081
flat angles C4'-P-C4' energy: -35.855
flat angles P-C4'-P energy: -17.394
tors. eta vs tors. theta energy: -36.413
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -445.380295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.380295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.810732 (E_RNA)
where:
Base-Base interactions energy: -302.739
where: short stacking energy: -119.101
Base-Backbone interact. energy: 3.943
local terms energy: -147.014625
where:
bonds (distance) C4'-P energy: -32.260
bonds (distance) P-C4' energy: -33.060
flat angles C4'-P-C4' energy: -32.710
flat angles P-C4'-P energy: -22.064
tors. eta vs tors. theta energy: -26.920
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -443.062717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.062717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.994005 (E_RNA)
where:
Base-Base interactions energy: -304.987
where: short stacking energy: -115.465
Base-Backbone interact. energy: -1.608
local terms energy: -137.398865
where:
bonds (distance) C4'-P energy: -22.497
bonds (distance) P-C4' energy: -32.331
flat angles C4'-P-C4' energy: -29.654
flat angles P-C4'-P energy: -21.274
tors. eta vs tors. theta energy: -31.642
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -444.702873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.702873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.359990 (E_RNA)
where:
Base-Base interactions energy: -308.795
where: short stacking energy: -123.481
Base-Backbone interact. energy: -1.021
local terms energy: -135.543925
where:
bonds (distance) C4'-P energy: -34.195
bonds (distance) P-C4' energy: -25.556
flat angles C4'-P-C4' energy: -32.874
flat angles P-C4'-P energy: -12.019
tors. eta vs tors. theta energy: -30.900
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: 9, replica: 5
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -380.299506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.299506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.348077 (E_RNA)
where:
Base-Base interactions energy: -253.073
where: short stacking energy: -88.055
Base-Backbone interact. energy: -0.433
local terms energy: -126.841813
where:
bonds (distance) C4'-P energy: -37.433
bonds (distance) P-C4' energy: -27.665
flat angles C4'-P-C4' energy: -22.088
flat angles P-C4'-P energy: -21.315
tors. eta vs tors. theta energy: -18.341
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: 10, replica: 6
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -409.834878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.834878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.134580 (E_RNA)
where:
Base-Base interactions energy: -274.684
where: short stacking energy: -103.820
Base-Backbone interact. energy: -1.426
local terms energy: -134.023645
where:
bonds (distance) C4'-P energy: -35.025
bonds (distance) P-C4' energy: -31.069
flat angles C4'-P-C4' energy: -22.313
flat angles P-C4'-P energy: -16.200
tors. eta vs tors. theta energy: -29.417
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: 3
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -561.463072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.463072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.080330 (E_RNA)
where:
Base-Base interactions energy: -401.168
where: short stacking energy: -157.443
Base-Backbone interact. energy: 0.796
local terms energy: -161.708197
where:
bonds (distance) C4'-P energy: -25.229
bonds (distance) P-C4' energy: -37.418
flat angles C4'-P-C4' energy: -34.759
flat angles P-C4'-P energy: -23.458
tors. eta vs tors. theta energy: -40.843
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: 7
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -521.689796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.689796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.650005 (E_RNA)
where:
Base-Base interactions energy: -366.059
where: short stacking energy: -146.502
Base-Backbone interact. energy: 0.365
local terms energy: -156.956241
where:
bonds (distance) C4'-P energy: -25.250
bonds (distance) P-C4' energy: -31.589
flat angles C4'-P-C4' energy: -36.942
flat angles P-C4'-P energy: -22.031
tors. eta vs tors. theta energy: -41.144
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: 4
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -515.466409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.466409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.212217 (E_RNA)
where:
Base-Base interactions energy: -346.552
where: short stacking energy: -148.389
Base-Backbone interact. energy: -0.511
local terms energy: -169.150130
where:
bonds (distance) C4'-P energy: -29.702
bonds (distance) P-C4' energy: -34.369
flat angles C4'-P-C4' energy: -34.810
flat angles P-C4'-P energy: -25.487
tors. eta vs tors. theta energy: -44.782
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: 4, replica: 8
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -500.461414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.461414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.907591 (E_RNA)
where:
Base-Base interactions energy: -343.287
where: short stacking energy: -139.397
Base-Backbone interact. energy: -0.025
local terms energy: -157.595816
where:
bonds (distance) C4'-P energy: -25.316
bonds (distance) P-C4' energy: -28.319
flat angles C4'-P-C4' energy: -39.884
flat angles P-C4'-P energy: -21.735
tors. eta vs tors. theta energy: -42.342
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: 10
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -472.123812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.123812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.837122 (E_RNA)
where:
Base-Base interactions energy: -324.148
where: short stacking energy: -137.407
Base-Backbone interact. energy: -0.555
local terms energy: -148.134288
where:
bonds (distance) C4'-P energy: -33.916
bonds (distance) P-C4' energy: -34.798
flat angles C4'-P-C4' energy: -25.454
flat angles P-C4'-P energy: -14.392
tors. eta vs tors. theta energy: -39.575
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -447.499405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.499405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.080830 (E_RNA)
where:
Base-Base interactions energy: -320.216
where: short stacking energy: -127.597
Base-Backbone interact. energy: -1.915
local terms energy: -125.949905
where:
bonds (distance) C4'-P energy: -17.413
bonds (distance) P-C4' energy: -35.253
flat angles C4'-P-C4' energy: -29.085
flat angles P-C4'-P energy: -12.707
tors. eta vs tors. theta energy: -31.492
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -457.995182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.995182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.700709 (E_RNA)
where:
Base-Base interactions energy: -321.534
where: short stacking energy: -120.217
Base-Backbone interact. energy: -0.550
local terms energy: -136.616877
where:
bonds (distance) C4'-P energy: -31.855
bonds (distance) P-C4' energy: -28.947
flat angles C4'-P-C4' energy: -32.667
flat angles P-C4'-P energy: -8.492
tors. eta vs tors. theta energy: -34.655
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: 5
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -416.806500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.806500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.284986 (E_RNA)
where:
Base-Base interactions energy: -276.741
where: short stacking energy: -106.276
Base-Backbone interact. energy: 0.888
local terms energy: -141.432193
where:
bonds (distance) C4'-P energy: -34.562
bonds (distance) P-C4' energy: -25.767
flat angles C4'-P-C4' energy: -32.641
flat angles P-C4'-P energy: -23.737
tors. eta vs tors. theta energy: -24.725
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -414.317025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.317025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.245722 (E_RNA)
where:
Base-Base interactions energy: -298.655
where: short stacking energy: -119.242
Base-Backbone interact. energy: -0.640
local terms energy: -115.951294
where:
bonds (distance) C4'-P energy: -16.985
bonds (distance) P-C4' energy: -24.196
flat angles C4'-P-C4' energy: -25.202
flat angles P-C4'-P energy: -19.208
tors. eta vs tors. theta energy: -30.360
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -394.101726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.101726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.925988 (E_RNA)
where:
Base-Base interactions energy: -279.439
where: short stacking energy: -115.096
Base-Backbone interact. energy: -1.430
local terms energy: -114.056897
where:
bonds (distance) C4'-P energy: -28.096
bonds (distance) P-C4' energy: -20.041
flat angles C4'-P-C4' energy: -30.273
flat angles P-C4'-P energy: -11.435
tors. eta vs tors. theta energy: -24.213
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: 1, replica: 3
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -558.055124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.055124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.737592 (E_RNA)
where:
Base-Base interactions energy: -400.626
where: short stacking energy: -158.358
Base-Backbone interact. energy: 0.655
local terms energy: -158.766674
where:
bonds (distance) C4'-P energy: -33.548
bonds (distance) P-C4' energy: -30.190
flat angles C4'-P-C4' energy: -37.901
flat angles P-C4'-P energy: -19.415
tors. eta vs tors. theta energy: -37.713
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -535.708161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.708161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.386796 (E_RNA)
where:
Base-Base interactions energy: -368.062
where: short stacking energy: -153.777
Base-Backbone interact. energy: 0.238
local terms energy: -168.562654
where:
bonds (distance) C4'-P energy: -35.309
bonds (distance) P-C4' energy: -31.497
flat angles C4'-P-C4' energy: -32.026
flat angles P-C4'-P energy: -23.663
tors. eta vs tors. theta energy: -46.068
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -509.643295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.643295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.218028 (E_RNA)
where:
Base-Base interactions energy: -347.600
where: short stacking energy: -142.766
Base-Backbone interact. energy: -2.507
local terms energy: -160.111063
where:
bonds (distance) C4'-P energy: -28.524
bonds (distance) P-C4' energy: -29.712
flat angles C4'-P-C4' energy: -38.152
flat angles P-C4'-P energy: -20.735
tors. eta vs tors. theta energy: -42.988
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: 4
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -512.941076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.941076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.123328 (E_RNA)
where:
Base-Base interactions energy: -350.913
where: short stacking energy: -146.240
Base-Backbone interact. energy: -0.293
local terms energy: -161.917266
where:
bonds (distance) C4'-P energy: -30.131
bonds (distance) P-C4' energy: -27.939
flat angles C4'-P-C4' energy: -39.299
flat angles P-C4'-P energy: -24.996
tors. eta vs tors. theta energy: -39.552
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: 5, replica: 2
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -463.093792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.093792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.567858 (E_RNA)
where:
Base-Base interactions energy: -314.528
where: short stacking energy: -116.158
Base-Backbone interact. energy: -0.418
local terms energy: -148.622225
where:
bonds (distance) C4'-P energy: -26.567
bonds (distance) P-C4' energy: -35.328
flat angles C4'-P-C4' energy: -30.246
flat angles P-C4'-P energy: -24.055
tors. eta vs tors. theta energy: -32.426
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: 210
Temperature: 1.150000
Total energy: -467.898565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.898565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.479844 (E_RNA)
where:
Base-Base interactions energy: -328.497
where: short stacking energy: -137.544
Base-Backbone interact. energy: -0.478
local terms energy: -139.504563
where:
bonds (distance) C4'-P energy: -29.330
bonds (distance) P-C4' energy: -29.179
flat angles C4'-P-C4' energy: -33.455
flat angles P-C4'-P energy: -14.082
tors. eta vs tors. theta energy: -33.458
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: 5
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -434.492839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.492839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.612797 (E_RNA)
where:
Base-Base interactions energy: -302.111
where: short stacking energy: -111.661
Base-Backbone interact. energy: -0.455
local terms energy: -132.046084
where:
bonds (distance) C4'-P energy: -27.186
bonds (distance) P-C4' energy: -29.413
flat angles C4'-P-C4' energy: -29.712
flat angles P-C4'-P energy: -22.119
tors. eta vs tors. theta energy: -23.616
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: 8, replica: 9
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -455.294244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.294244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.280615 (E_RNA)
where:
Base-Base interactions energy: -305.695
where: short stacking energy: -118.831
Base-Backbone interact. energy: -0.609
local terms energy: -149.977198
where:
bonds (distance) C4'-P energy: -23.357
bonds (distance) P-C4' energy: -32.736
flat angles C4'-P-C4' energy: -34.507
flat angles P-C4'-P energy: -29.679
tors. eta vs tors. theta energy: -29.698
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: 9, replica: 6
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -431.607481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.607481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.825298 (E_RNA)
where:
Base-Base interactions energy: -297.729
where: short stacking energy: -113.657
Base-Backbone interact. energy: -1.352
local terms energy: -132.743867
where:
bonds (distance) C4'-P energy: -28.146
bonds (distance) P-C4' energy: -29.790
flat angles C4'-P-C4' energy: -36.314
flat angles P-C4'-P energy: -12.477
tors. eta vs tors. theta energy: -26.017
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: 10, replica: 1
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -397.217131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.217131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.388342 (E_RNA)
where:
Base-Base interactions energy: -289.568
where: short stacking energy: -106.143
Base-Backbone interact. energy: -1.144
local terms energy: -106.677105
where:
bonds (distance) C4'-P energy: -23.202
bonds (distance) P-C4' energy: -23.084
flat angles C4'-P-C4' energy: -26.203
flat angles P-C4'-P energy: -14.406
tors. eta vs tors. theta energy: -19.782
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: 1, replica: 3
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -555.844394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.844394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.380264 (E_RNA)
where:
Base-Base interactions energy: -387.241
where: short stacking energy: -157.458
Base-Backbone interact. energy: -0.365
local terms energy: -168.774121
where:
bonds (distance) C4'-P energy: -31.085
bonds (distance) P-C4' energy: -33.504
flat angles C4'-P-C4' energy: -38.081
flat angles P-C4'-P energy: -21.693
tors. eta vs tors. theta energy: -44.411
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -531.874304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.874304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.041405 (E_RNA)
where:
Base-Base interactions energy: -367.734
where: short stacking energy: -143.734
Base-Backbone interact. energy: -1.138
local terms energy: -163.169543
where:
bonds (distance) C4'-P energy: -33.185
bonds (distance) P-C4' energy: -30.731
flat angles C4'-P-C4' energy: -39.091
flat angles P-C4'-P energy: -17.999
tors. eta vs tors. theta energy: -42.165
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: 8
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -503.992104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.992104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.070789 (E_RNA)
where:
Base-Base interactions energy: -339.551
where: short stacking energy: -144.621
Base-Backbone interact. energy: -2.453
local terms energy: -163.067420
where:
bonds (distance) C4'-P energy: -35.718
bonds (distance) P-C4' energy: -31.839
flat angles C4'-P-C4' energy: -35.229
flat angles P-C4'-P energy: -23.825
tors. eta vs tors. theta energy: -36.457
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: 4, replica: 4
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -510.847007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.847007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.508851 (E_RNA)
where:
Base-Base interactions energy: -351.483
where: short stacking energy: -143.153
Base-Backbone interact. energy: -0.997
local terms energy: -159.029137
where:
bonds (distance) C4'-P energy: -31.154
bonds (distance) P-C4' energy: -32.283
flat angles C4'-P-C4' energy: -31.554
flat angles P-C4'-P energy: -24.176
tors. eta vs tors. theta energy: -39.861
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: 2
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -469.361795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.361795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.720292 (E_RNA)
where:
Base-Base interactions energy: -326.142
where: short stacking energy: -134.674
Base-Backbone interact. energy: -1.729
local terms energy: -141.849467
where:
bonds (distance) C4'-P energy: -29.139
bonds (distance) P-C4' energy: -25.917
flat angles C4'-P-C4' energy: -34.128
flat angles P-C4'-P energy: -15.857
tors. eta vs tors. theta energy: -36.808
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -468.217539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.217539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.649583 (E_RNA)
where:
Base-Base interactions energy: -325.544
where: short stacking energy: -122.945
Base-Backbone interact. energy: 1.339
local terms energy: -144.444931
where:
bonds (distance) C4'-P energy: -29.329
bonds (distance) P-C4' energy: -33.748
flat angles C4'-P-C4' energy: -38.005
flat angles P-C4'-P energy: -16.241
tors. eta vs tors. theta energy: -27.122
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: 211
Temperature: 1.200000
Total energy: -443.203125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.203125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.243526 (E_RNA)
where:
Base-Base interactions energy: -303.270
where: short stacking energy: -124.808
Base-Backbone interact. energy: -0.534
local terms energy: -139.438749
where:
bonds (distance) C4'-P energy: -27.615
bonds (distance) P-C4' energy: -34.230
flat angles C4'-P-C4' energy: -25.520
flat angles P-C4'-P energy: -22.679
tors. eta vs tors. theta energy: -29.396
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -454.134485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.134485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.603935 (E_RNA)
where:
Base-Base interactions energy: -303.552
where: short stacking energy: -129.665
Base-Backbone interact. energy: -0.227
local terms energy: -150.824425
where:
bonds (distance) C4'-P energy: -26.304
bonds (distance) P-C4' energy: -28.673
flat angles C4'-P-C4' energy: -35.251
flat angles P-C4'-P energy: -21.607
tors. eta vs tors. theta energy: -38.990
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -436.341697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.341697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.860731 (E_RNA)
where:
Base-Base interactions energy: -296.787
where: short stacking energy: -114.808
Base-Backbone interact. energy: -0.294
local terms energy: -139.779831
where:
bonds (distance) C4'-P energy: -27.360
bonds (distance) P-C4' energy: -29.402
flat angles C4'-P-C4' energy: -31.516
flat angles P-C4'-P energy: -18.905
tors. eta vs tors. theta energy: -32.596
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: 211
Temperature: 1.350000
Total energy: -396.499950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.499950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.679485 (E_RNA)
where:
Base-Base interactions energy: -275.330
where: short stacking energy: -107.023
Base-Backbone interact. energy: 0.822
local terms energy: -122.172254
where:
bonds (distance) C4'-P energy: -10.843
bonds (distance) P-C4' energy: -30.947
flat angles C4'-P-C4' energy: -32.034
flat angles P-C4'-P energy: -21.697
tors. eta vs tors. theta energy: -26.651
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: 1, replica: 3
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -563.356357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.356357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.235903 (E_RNA)
where:
Base-Base interactions energy: -396.867
where: short stacking energy: -158.219
Base-Backbone interact. energy: 0.140
local terms energy: -167.508782
where:
bonds (distance) C4'-P energy: -33.610
bonds (distance) P-C4' energy: -28.819
flat angles C4'-P-C4' energy: -37.322
flat angles P-C4'-P energy: -20.565
tors. eta vs tors. theta energy: -47.192
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: 2, replica: 7
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -536.240145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.240145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.301044 (E_RNA)
where:
Base-Base interactions energy: -379.872
where: short stacking energy: -148.460
Base-Backbone interact. energy: -0.654
local terms energy: -156.774793
where:
bonds (distance) C4'-P energy: -31.562
bonds (distance) P-C4' energy: -35.596
flat angles C4'-P-C4' energy: -35.531
flat angles P-C4'-P energy: -16.091
tors. eta vs tors. theta energy: -37.995
Dist. restrs. and SS energy: 1.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -519.422447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.422447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.866332 (E_RNA)
where:
Base-Base interactions energy: -357.011
where: short stacking energy: -144.021
Base-Backbone interact. energy: 2.220
local terms energy: -165.074943
where:
bonds (distance) C4'-P energy: -31.211
bonds (distance) P-C4' energy: -33.855
flat angles C4'-P-C4' energy: -36.359
flat angles P-C4'-P energy: -21.721
tors. eta vs tors. theta energy: -41.929
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: 8
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -506.712503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.712503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.116969 (E_RNA)
where:
Base-Base interactions energy: -351.406
where: short stacking energy: -150.282
Base-Backbone interact. energy: -0.957
local terms energy: -154.753912
where:
bonds (distance) C4'-P energy: -33.780
bonds (distance) P-C4' energy: -28.025
flat angles C4'-P-C4' energy: -32.517
flat angles P-C4'-P energy: -18.899
tors. eta vs tors. theta energy: -41.532
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -480.423228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.423228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.185085 (E_RNA)
where:
Base-Base interactions energy: -332.942
where: short stacking energy: -131.465
Base-Backbone interact. energy: -0.589
local terms energy: -147.654180
where:
bonds (distance) C4'-P energy: -24.805
bonds (distance) P-C4' energy: -32.527
flat angles C4'-P-C4' energy: -33.595
flat angles P-C4'-P energy: -20.722
tors. eta vs tors. theta energy: -36.005
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: 10
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -445.428640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.428640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.953758 (E_RNA)
where:
Base-Base interactions energy: -303.151
where: short stacking energy: -126.201
Base-Backbone interact. energy: -0.949
local terms energy: -141.853826
where:
bonds (distance) C4'-P energy: -22.246
bonds (distance) P-C4' energy: -30.642
flat angles C4'-P-C4' energy: -34.726
flat angles P-C4'-P energy: -17.928
tors. eta vs tors. theta energy: -36.312
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: 5
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -434.793375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.793375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.824187 (E_RNA)
where:
Base-Base interactions energy: -277.149
where: short stacking energy: -112.733
Base-Backbone interact. energy: -0.374
local terms energy: -158.301608
where:
bonds (distance) C4'-P energy: -28.569
bonds (distance) P-C4' energy: -33.707
flat angles C4'-P-C4' energy: -33.319
flat angles P-C4'-P energy: -23.911
tors. eta vs tors. theta energy: -38.795
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: 9
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -426.873258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.873258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.039768 (E_RNA)
where:
Base-Base interactions energy: -296.799
where: short stacking energy: -108.462
Base-Backbone interact. energy: 2.142
local terms energy: -132.382679
where:
bonds (distance) C4'-P energy: -26.092
bonds (distance) P-C4' energy: -27.306
flat angles C4'-P-C4' energy: -31.242
flat angles P-C4'-P energy: -20.177
tors. eta vs tors. theta energy: -27.566
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: 9, replica: 6
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -442.010499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.010499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.003836 (E_RNA)
where:
Base-Base interactions energy: -307.063
where: short stacking energy: -133.860
Base-Backbone interact. energy: -0.347
local terms energy: -135.594328
where:
bonds (distance) C4'-P energy: -22.640
bonds (distance) P-C4' energy: -22.517
flat angles C4'-P-C4' energy: -35.908
flat angles P-C4'-P energy: -14.434
tors. eta vs tors. theta energy: -40.095
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: 10, replica: 1
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -396.857151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.857151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.499677 (E_RNA)
where:
Base-Base interactions energy: -267.960
where: short stacking energy: -101.614
Base-Backbone interact. energy: -1.090
local terms energy: -128.450304
where:
bonds (distance) C4'-P energy: -32.185
bonds (distance) P-C4' energy: -31.495
flat angles C4'-P-C4' energy: -29.892
flat angles P-C4'-P energy: -15.646
tors. eta vs tors. theta energy: -19.232
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -546.902860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.902860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.099339 (E_RNA)
where:
Base-Base interactions energy: -381.217
where: short stacking energy: -154.980
Base-Backbone interact. energy: -0.591
local terms energy: -166.291241
where:
bonds (distance) C4'-P energy: -34.360
bonds (distance) P-C4' energy: -33.516
flat angles C4'-P-C4' energy: -32.236
flat angles P-C4'-P energy: -20.522
tors. eta vs tors. theta energy: -45.656
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: 2, replica: 7
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -544.408356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.408356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.680415 (E_RNA)
where:
Base-Base interactions energy: -391.696
where: short stacking energy: -150.849
Base-Backbone interact. energy: -1.391
local terms energy: -151.594149
where:
bonds (distance) C4'-P energy: -32.898
bonds (distance) P-C4' energy: -27.873
flat angles C4'-P-C4' energy: -34.309
flat angles P-C4'-P energy: -21.835
tors. eta vs tors. theta energy: -34.678
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -513.531900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.531900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.607864 (E_RNA)
where:
Base-Base interactions energy: -348.551
where: short stacking energy: -138.048
Base-Backbone interact. energy: -2.453
local terms energy: -163.604174
where:
bonds (distance) C4'-P energy: -38.318
bonds (distance) P-C4' energy: -31.027
flat angles C4'-P-C4' energy: -30.276
flat angles P-C4'-P energy: -23.016
tors. eta vs tors. theta energy: -40.967
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -502.832855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.832855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.353624 (E_RNA)
where:
Base-Base interactions energy: -340.112
where: short stacking energy: -143.433
Base-Backbone interact. energy: -0.014
local terms energy: -163.228228
where:
bonds (distance) C4'-P energy: -33.403
bonds (distance) P-C4' energy: -34.573
flat angles C4'-P-C4' energy: -38.065
flat angles P-C4'-P energy: -16.950
tors. eta vs tors. theta energy: -40.236
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: 5, replica: 2
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -472.189332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.189332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.786669 (E_RNA)
where:
Base-Base interactions energy: -311.494
where: short stacking energy: -119.704
Base-Backbone interact. energy: -1.816
local terms energy: -159.476707
where:
bonds (distance) C4'-P energy: -27.654
bonds (distance) P-C4' energy: -34.176
flat angles C4'-P-C4' energy: -34.849
flat angles P-C4'-P energy: -23.416
tors. eta vs tors. theta energy: -39.382
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: 6, replica: 5
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -463.664977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.664977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.313544 (E_RNA)
where:
Base-Base interactions energy: -325.123
where: short stacking energy: -131.502
Base-Backbone interact. energy: 1.306
local terms energy: -140.496714
where:
bonds (distance) C4'-P energy: -23.900
bonds (distance) P-C4' energy: -28.154
flat angles C4'-P-C4' energy: -34.215
flat angles P-C4'-P energy: -17.116
tors. eta vs tors. theta energy: -37.112
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: 7, replica: 10
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -438.907142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.907142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.627135 (E_RNA)
where:
Base-Base interactions energy: -315.450
where: short stacking energy: -135.875
Base-Backbone interact. energy: -0.994
local terms energy: -124.183813
where:
bonds (distance) C4'-P energy: -21.955
bonds (distance) P-C4' energy: -25.374
flat angles C4'-P-C4' energy: -31.395
flat angles P-C4'-P energy: -14.087
tors. eta vs tors. theta energy: -31.372
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: 8, replica: 6
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -431.591078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.591078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.411736 (E_RNA)
where:
Base-Base interactions energy: -296.010
where: short stacking energy: -124.020
Base-Backbone interact. energy: -1.377
local terms energy: -135.024383
where:
bonds (distance) C4'-P energy: -31.689
bonds (distance) P-C4' energy: -29.032
flat angles C4'-P-C4' energy: -27.038
flat angles P-C4'-P energy: -19.128
tors. eta vs tors. theta energy: -28.138
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: 9
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -406.306881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.306881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.715656 (E_RNA)
where:
Base-Base interactions energy: -273.761
where: short stacking energy: -114.945
Base-Backbone interact. energy: -0.295
local terms energy: -132.659743
where:
bonds (distance) C4'-P energy: -25.198
bonds (distance) P-C4' energy: -30.875
flat angles C4'-P-C4' energy: -31.062
flat angles P-C4'-P energy: -21.278
tors. eta vs tors. theta energy: -24.247
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: 1
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -393.946693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.946693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.286339 (E_RNA)
where:
Base-Base interactions energy: -271.866
where: short stacking energy: -130.857
Base-Backbone interact. energy: -0.609
local terms energy: -122.811496
where:
bonds (distance) C4'-P energy: -23.595
bonds (distance) P-C4' energy: -30.451
flat angles C4'-P-C4' energy: -19.463
flat angles P-C4'-P energy: -13.306
tors. eta vs tors. theta energy: -35.996
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: 1, replica: 7
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -551.236315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.236315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.679896 (E_RNA)
where:
Base-Base interactions energy: -378.110
where: short stacking energy: -145.104
Base-Backbone interact. energy: -0.595
local terms energy: -172.974957
where:
bonds (distance) C4'-P energy: -35.511
bonds (distance) P-C4' energy: -36.308
flat angles C4'-P-C4' energy: -33.941
flat angles P-C4'-P energy: -28.104
tors. eta vs tors. theta energy: -39.113
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: 3
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -534.139797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.139797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.429092 (E_RNA)
where:
Base-Base interactions energy: -368.578
where: short stacking energy: -146.128
Base-Backbone interact. energy: -1.462
local terms energy: -164.389453
where:
bonds (distance) C4'-P energy: -35.573
bonds (distance) P-C4' energy: -34.948
flat angles C4'-P-C4' energy: -32.048
flat angles P-C4'-P energy: -23.673
tors. eta vs tors. theta energy: -38.147
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: 8
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -501.461345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.461345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.794696 (E_RNA)
where:
Base-Base interactions energy: -339.430
where: short stacking energy: -142.169
Base-Backbone interact. energy: -0.139
local terms energy: -162.225371
where:
bonds (distance) C4'-P energy: -32.513
bonds (distance) P-C4' energy: -30.694
flat angles C4'-P-C4' energy: -34.048
flat angles P-C4'-P energy: -25.248
tors. eta vs tors. theta energy: -39.723
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: 4
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -490.958028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.958028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.629392 (E_RNA)
where:
Base-Base interactions energy: -329.406
where: short stacking energy: -126.707
Base-Backbone interact. energy: -1.127
local terms energy: -161.096555
where:
bonds (distance) C4'-P energy: -35.224
bonds (distance) P-C4' energy: -33.590
flat angles C4'-P-C4' energy: -30.238
flat angles P-C4'-P energy: -20.716
tors. eta vs tors. theta energy: -41.328
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: 5, replica: 5
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -497.764421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.764421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.254904 (E_RNA)
where:
Base-Base interactions energy: -342.545
where: short stacking energy: -136.793
Base-Backbone interact. energy: 1.091
local terms energy: -156.800915
where:
bonds (distance) C4'-P energy: -31.578
bonds (distance) P-C4' energy: -30.467
flat angles C4'-P-C4' energy: -33.170
flat angles P-C4'-P energy: -21.738
tors. eta vs tors. theta energy: -39.847
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: 2
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -467.822199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.822199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.097858 (E_RNA)
where:
Base-Base interactions energy: -311.934
where: short stacking energy: -126.836
Base-Backbone interact. energy: -1.517
local terms energy: -154.647270
where:
bonds (distance) C4'-P energy: -26.811
bonds (distance) P-C4' energy: -36.479
flat angles C4'-P-C4' energy: -34.471
flat angles P-C4'-P energy: -21.357
tors. eta vs tors. theta energy: -35.529
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: 7, replica: 6
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -443.359129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.359129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.412760 (E_RNA)
where:
Base-Base interactions energy: -293.987
where: short stacking energy: -112.241
Base-Backbone interact. energy: -0.333
local terms energy: -150.091944
where:
bonds (distance) C4'-P energy: -36.182
bonds (distance) P-C4' energy: -30.949
flat angles C4'-P-C4' energy: -33.293
flat angles P-C4'-P energy: -18.070
tors. eta vs tors. theta energy: -31.598
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: 10
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -427.989762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.989762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.726840 (E_RNA)
where:
Base-Base interactions energy: -281.284
where: short stacking energy: -107.328
Base-Backbone interact. energy: -1.727
local terms energy: -145.715313
where:
bonds (distance) C4'-P energy: -30.663
bonds (distance) P-C4' energy: -32.194
flat angles C4'-P-C4' energy: -38.841
flat angles P-C4'-P energy: -21.388
tors. eta vs tors. theta energy: -22.630
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: 214
Temperature: 1.300000
Total energy: -416.178408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.178408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.886302 (E_RNA)
where:
Base-Base interactions energy: -283.556
where: short stacking energy: -105.515
Base-Backbone interact. energy: -0.595
local terms energy: -132.735272
where:
bonds (distance) C4'-P energy: -27.018
bonds (distance) P-C4' energy: -30.777
flat angles C4'-P-C4' energy: -33.122
flat angles P-C4'-P energy: -19.708
tors. eta vs tors. theta energy: -22.110
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -404.302059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.302059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.791596 (E_RNA)
where:
Base-Base interactions energy: -282.886
where: short stacking energy: -103.661
Base-Backbone interact. energy: -0.657
local terms energy: -121.248238
where:
bonds (distance) C4'-P energy: -20.400
bonds (distance) P-C4' energy: -24.415
flat angles C4'-P-C4' energy: -27.659
flat angles P-C4'-P energy: -20.963
tors. eta vs tors. theta energy: -27.812
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -567.789818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.789818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.139244 (E_RNA)
where:
Base-Base interactions energy: -402.497
where: short stacking energy: -157.237
Base-Backbone interact. energy: 0.913
local terms energy: -166.555786
where:
bonds (distance) C4'-P energy: -28.462
bonds (distance) P-C4' energy: -37.191
flat angles C4'-P-C4' energy: -34.536
flat angles P-C4'-P energy: -26.328
tors. eta vs tors. theta energy: -40.038
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: 2, replica: 3
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -537.789833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.789833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.879242 (E_RNA)
where:
Base-Base interactions energy: -370.508
where: short stacking energy: -148.997
Base-Backbone interact. energy: -0.935
local terms energy: -166.435548
where:
bonds (distance) C4'-P energy: -31.821
bonds (distance) P-C4' energy: -39.658
flat angles C4'-P-C4' energy: -37.593
flat angles P-C4'-P energy: -23.696
tors. eta vs tors. theta energy: -33.667
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -512.034678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.034678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.435201 (E_RNA)
where:
Base-Base interactions energy: -347.751
where: short stacking energy: -139.397
Base-Backbone interact. energy: -0.090
local terms energy: -164.593713
where:
bonds (distance) C4'-P energy: -29.172
bonds (distance) P-C4' energy: -36.699
flat angles C4'-P-C4' energy: -35.219
flat angles P-C4'-P energy: -25.414
tors. eta vs tors. theta energy: -38.091
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -501.559799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.559799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.783502 (E_RNA)
where:
Base-Base interactions energy: -343.498
where: short stacking energy: -134.355
Base-Backbone interact. energy: -0.323
local terms energy: -157.962420
where:
bonds (distance) C4'-P energy: -38.213
bonds (distance) P-C4' energy: -27.150
flat angles C4'-P-C4' energy: -34.804
flat angles P-C4'-P energy: -19.004
tors. eta vs tors. theta energy: -38.791
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -488.667351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.667351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.550508 (E_RNA)
where:
Base-Base interactions energy: -326.339
where: short stacking energy: -126.244
Base-Backbone interact. energy: 0.096
local terms energy: -164.307318
where:
bonds (distance) C4'-P energy: -23.181
bonds (distance) P-C4' energy: -34.296
flat angles C4'-P-C4' energy: -36.092
flat angles P-C4'-P energy: -26.027
tors. eta vs tors. theta energy: -44.711
Dist. restrs. and SS energy: 1.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -462.402727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.402727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.511297 (E_RNA)
where:
Base-Base interactions energy: -319.178
where: short stacking energy: -132.946
Base-Backbone interact. energy: 0.515
local terms energy: -144.848813
where:
bonds (distance) C4'-P energy: -28.332
bonds (distance) P-C4' energy: -30.310
flat angles C4'-P-C4' energy: -33.266
flat angles P-C4'-P energy: -18.895
tors. eta vs tors. theta energy: -34.045
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: 7, replica: 6
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -435.256463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.256463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.681376 (E_RNA)
where:
Base-Base interactions energy: -301.842
where: short stacking energy: -117.659
Base-Backbone interact. energy: -0.417
local terms energy: -133.422780
where:
bonds (distance) C4'-P energy: -31.488
bonds (distance) P-C4' energy: -21.678
flat angles C4'-P-C4' energy: -28.527
flat angles P-C4'-P energy: -17.244
tors. eta vs tors. theta energy: -34.485
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: 8, replica: 10
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -429.315661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.315661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.997841 (E_RNA)
where:
Base-Base interactions energy: -289.917
where: short stacking energy: -120.400
Base-Backbone interact. energy: -0.092
local terms energy: -139.988656
where:
bonds (distance) C4'-P energy: -30.143
bonds (distance) P-C4' energy: -35.553
flat angles C4'-P-C4' energy: -32.080
flat angles P-C4'-P energy: -10.199
tors. eta vs tors. theta energy: -32.014
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -419.112924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.112924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.382804 (E_RNA)
where:
Base-Base interactions energy: -289.767
where: short stacking energy: -117.299
Base-Backbone interact. energy: 0.463
local terms energy: -130.079181
where:
bonds (distance) C4'-P energy: -15.631
bonds (distance) P-C4' energy: -27.667
flat angles C4'-P-C4' energy: -36.238
flat angles P-C4'-P energy: -23.376
tors. eta vs tors. theta energy: -27.167
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: 10, replica: 9
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -399.604747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.604747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.939309 (E_RNA)
where:
Base-Base interactions energy: -266.564
where: short stacking energy: -103.028
Base-Backbone interact. energy: -0.752
local terms energy: -132.623315
where:
bonds (distance) C4'-P energy: -32.463
bonds (distance) P-C4' energy: -31.720
flat angles C4'-P-C4' energy: -31.877
flat angles P-C4'-P energy: -15.605
tors. eta vs tors. theta energy: -20.958
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: 7
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -558.451212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.451212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.751023 (E_RNA)
where:
Base-Base interactions energy: -388.407
where: short stacking energy: -157.220
Base-Backbone interact. energy: -0.873
local terms energy: -169.470853
where:
bonds (distance) C4'-P energy: -38.197
bonds (distance) P-C4' energy: -37.126
flat angles C4'-P-C4' energy: -33.374
flat angles P-C4'-P energy: -21.830
tors. eta vs tors. theta energy: -38.943
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -540.323168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.323168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.651683 (E_RNA)
where:
Base-Base interactions energy: -366.233
where: short stacking energy: -138.995
Base-Backbone interact. energy: -0.910
local terms energy: -173.508396
where:
bonds (distance) C4'-P energy: -33.637
bonds (distance) P-C4' energy: -37.389
flat angles C4'-P-C4' energy: -37.729
flat angles P-C4'-P energy: -26.320
tors. eta vs tors. theta energy: -38.432
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -509.921157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.921157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.140037 (E_RNA)
where:
Base-Base interactions energy: -360.839
where: short stacking energy: -137.225
Base-Backbone interact. energy: -0.385
local terms energy: -148.916242
where:
bonds (distance) C4'-P energy: -31.279
bonds (distance) P-C4' energy: -21.940
flat angles C4'-P-C4' energy: -35.125
flat angles P-C4'-P energy: -22.411
tors. eta vs tors. theta energy: -38.160
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: 8
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -500.586556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.586556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.496906 (E_RNA)
where:
Base-Base interactions energy: -346.310
where: short stacking energy: -139.244
Base-Backbone interact. energy: -1.126
local terms energy: -154.060841
where:
bonds (distance) C4'-P energy: -25.992
bonds (distance) P-C4' energy: -28.080
flat angles C4'-P-C4' energy: -38.079
flat angles P-C4'-P energy: -20.869
tors. eta vs tors. theta energy: -41.040
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: 5, replica: 4
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -491.591731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.591731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.633565 (E_RNA)
where:
Base-Base interactions energy: -337.490
where: short stacking energy: -135.735
Base-Backbone interact. energy: 0.885
local terms energy: -156.028512
where:
bonds (distance) C4'-P energy: -28.972
bonds (distance) P-C4' energy: -36.651
flat angles C4'-P-C4' energy: -35.899
flat angles P-C4'-P energy: -16.286
tors. eta vs tors. theta energy: -38.222
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: 2
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -474.389566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.389566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.730266 (E_RNA)
where:
Base-Base interactions energy: -317.350
where: short stacking energy: -121.368
Base-Backbone interact. energy: -0.707
local terms energy: -157.673340
where:
bonds (distance) C4'-P energy: -30.799
bonds (distance) P-C4' energy: -34.553
flat angles C4'-P-C4' energy: -27.195
flat angles P-C4'-P energy: -21.682
tors. eta vs tors. theta energy: -43.445
Dist. restrs. and SS energy: 1.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -437.696684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.696684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.290265 (E_RNA)
where:
Base-Base interactions energy: -298.942
where: short stacking energy: -130.620
Base-Backbone interact. energy: 0.691
local terms energy: -140.040215
where:
bonds (distance) C4'-P energy: -22.461
bonds (distance) P-C4' energy: -30.810
flat angles C4'-P-C4' energy: -36.091
flat angles P-C4'-P energy: -19.931
tors. eta vs tors. theta energy: -30.747
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: 8, replica: 10
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -430.508099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.508099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.050280 (E_RNA)
where:
Base-Base interactions energy: -283.033
where: short stacking energy: -115.308
Base-Backbone interact. energy: -0.913
local terms energy: -147.104993
where:
bonds (distance) C4'-P energy: -33.340
bonds (distance) P-C4' energy: -30.684
flat angles C4'-P-C4' energy: -35.948
flat angles P-C4'-P energy: -14.158
tors. eta vs tors. theta energy: -32.976
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -395.921452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.921452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.367703 (E_RNA)
where:
Base-Base interactions energy: -269.137
where: short stacking energy: -97.666
Base-Backbone interact. energy: -1.462
local terms energy: -125.768111
where:
bonds (distance) C4'-P energy: -29.898
bonds (distance) P-C4' energy: -28.556
flat angles C4'-P-C4' energy: -30.717
flat angles P-C4'-P energy: -15.081
tors. eta vs tors. theta energy: -21.516
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: 9
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -422.892438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.892438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.719018 (E_RNA)
where:
Base-Base interactions energy: -284.701
where: short stacking energy: -110.358
Base-Backbone interact. energy: -0.593
local terms energy: -138.425659
where:
bonds (distance) C4'-P energy: -24.488
bonds (distance) P-C4' energy: -31.638
flat angles C4'-P-C4' energy: -30.253
flat angles P-C4'-P energy: -19.240
tors. eta vs tors. theta energy: -32.806
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: 1, replica: 7
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -555.138386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.138386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.680402 (E_RNA)
where:
Base-Base interactions energy: -391.931
where: short stacking energy: -160.060
Base-Backbone interact. energy: -1.076
local terms energy: -162.673392
where:
bonds (distance) C4'-P energy: -26.997
bonds (distance) P-C4' energy: -32.563
flat angles C4'-P-C4' energy: -36.150
flat angles P-C4'-P energy: -27.747
tors. eta vs tors. theta energy: -39.218
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: 2, replica: 3
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -534.892551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.892551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.135888 (E_RNA)
where:
Base-Base interactions energy: -369.266
where: short stacking energy: -152.190
Base-Backbone interact. energy: -0.870
local terms energy: -165.000373
where:
bonds (distance) C4'-P energy: -33.145
bonds (distance) P-C4' energy: -33.614
flat angles C4'-P-C4' energy: -33.736
flat angles P-C4'-P energy: -26.968
tors. eta vs tors. theta energy: -37.538
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: 5
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -514.083707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.083707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.192265 (E_RNA)
where:
Base-Base interactions energy: -335.051
where: short stacking energy: -139.919
Base-Backbone interact. energy: -0.552
local terms energy: -178.588896
where:
bonds (distance) C4'-P energy: -34.290
bonds (distance) P-C4' energy: -37.442
flat angles C4'-P-C4' energy: -39.113
flat angles P-C4'-P energy: -25.758
tors. eta vs tors. theta energy: -41.985
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -496.673701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.673701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.925209 (E_RNA)
where:
Base-Base interactions energy: -341.200
where: short stacking energy: -140.590
Base-Backbone interact. energy: -0.763
local terms energy: -154.961688
where:
bonds (distance) C4'-P energy: -30.717
bonds (distance) P-C4' energy: -29.691
flat angles C4'-P-C4' energy: -31.815
flat angles P-C4'-P energy: -24.485
tors. eta vs tors. theta energy: -38.253
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: 4
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -484.906909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.906909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.154483 (E_RNA)
where:
Base-Base interactions energy: -335.945
where: short stacking energy: -128.250
Base-Backbone interact. energy: -0.730
local terms energy: -150.479372
where:
bonds (distance) C4'-P energy: -27.246
bonds (distance) P-C4' energy: -31.258
flat angles C4'-P-C4' energy: -31.300
flat angles P-C4'-P energy: -16.328
tors. eta vs tors. theta energy: -44.347
Dist. restrs. and SS energy: 2.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -461.565122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.565122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.947595 (E_RNA)
where:
Base-Base interactions energy: -312.697
where: short stacking energy: -129.575
Base-Backbone interact. energy: -0.761
local terms energy: -148.489668
where:
bonds (distance) C4'-P energy: -29.797
bonds (distance) P-C4' energy: -32.842
flat angles C4'-P-C4' energy: -27.837
flat angles P-C4'-P energy: -25.662
tors. eta vs tors. theta energy: -32.352
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: 7, replica: 2
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -451.815687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.815687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.187047 (E_RNA)
where:
Base-Base interactions energy: -313.228
where: short stacking energy: -128.527
Base-Backbone interact. energy: -0.402
local terms energy: -138.556763
where:
bonds (distance) C4'-P energy: -21.094
bonds (distance) P-C4' energy: -27.836
flat angles C4'-P-C4' energy: -37.260
flat angles P-C4'-P energy: -17.448
tors. eta vs tors. theta energy: -34.919
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -437.676985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.676985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.885842 (E_RNA)
where:
Base-Base interactions energy: -310.659
where: short stacking energy: -130.536
Base-Backbone interact. energy: -1.082
local terms energy: -126.145056
where:
bonds (distance) C4'-P energy: -27.395
bonds (distance) P-C4' energy: -19.127
flat angles C4'-P-C4' energy: -31.311
flat angles P-C4'-P energy: -13.475
tors. eta vs tors. theta energy: -34.838
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: 9, replica: 10
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -406.146915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.146915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.660491 (E_RNA)
where:
Base-Base interactions energy: -283.673
where: short stacking energy: -109.103
Base-Backbone interact. energy: 0.272
local terms energy: -123.259716
where:
bonds (distance) C4'-P energy: -27.639
bonds (distance) P-C4' energy: -28.365
flat angles C4'-P-C4' energy: -24.217
flat angles P-C4'-P energy: -19.522
tors. eta vs tors. theta energy: -23.517
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -404.885271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.885271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.630416 (E_RNA)
where:
Base-Base interactions energy: -277.344
where: short stacking energy: -102.435
Base-Backbone interact. energy: -0.185
local terms energy: -128.100892
where:
bonds (distance) C4'-P energy: -26.451
bonds (distance) P-C4' energy: -29.522
flat angles C4'-P-C4' energy: -30.533
flat angles P-C4'-P energy: -17.907
tors. eta vs tors. theta energy: -23.688
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: 3
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -539.623096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.623096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.710499 (E_RNA)
where:
Base-Base interactions energy: -375.989
where: short stacking energy: -148.241
Base-Backbone interact. energy: 1.767
local terms energy: -165.488213
where:
bonds (distance) C4'-P energy: -37.691
bonds (distance) P-C4' energy: -32.744
flat angles C4'-P-C4' energy: -35.662
flat angles P-C4'-P energy: -23.589
tors. eta vs tors. theta energy: -35.803
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -541.398490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.398490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.033309 (E_RNA)
where:
Base-Base interactions energy: -382.971
where: short stacking energy: -150.848
Base-Backbone interact. energy: -0.753
local terms energy: -158.308962
where:
bonds (distance) C4'-P energy: -33.714
bonds (distance) P-C4' energy: -30.158
flat angles C4'-P-C4' energy: -30.995
flat angles P-C4'-P energy: -22.157
tors. eta vs tors. theta energy: -41.285
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: 8
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -508.457381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.457381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.220021 (E_RNA)
where:
Base-Base interactions energy: -353.246
where: short stacking energy: -137.928
Base-Backbone interact. energy: -0.443
local terms energy: -155.530880
where:
bonds (distance) C4'-P energy: -25.750
bonds (distance) P-C4' energy: -33.042
flat angles C4'-P-C4' energy: -36.016
flat angles P-C4'-P energy: -22.327
tors. eta vs tors. theta energy: -38.395
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 218
Temperature: 1.050000
Total energy: -508.905631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.905631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.039992 (E_RNA)
where:
Base-Base interactions energy: -344.182
where: short stacking energy: -148.819
Base-Backbone interact. energy: 1.018
local terms energy: -165.875890
where:
bonds (distance) C4'-P energy: -30.393
bonds (distance) P-C4' energy: -34.247
flat angles C4'-P-C4' energy: -32.272
flat angles P-C4'-P energy: -26.600
tors. eta vs tors. theta energy: -42.364
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -471.674421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.674421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.043910 (E_RNA)
where:
Base-Base interactions energy: -311.240
where: short stacking energy: -128.628
Base-Backbone interact. energy: -0.540
local terms energy: -160.263716
where:
bonds (distance) C4'-P energy: -35.343
bonds (distance) P-C4' energy: -30.185
flat angles C4'-P-C4' energy: -31.179
flat angles P-C4'-P energy: -24.978
tors. eta vs tors. theta energy: -38.579
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -460.118196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.118196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.306033 (E_RNA)
where:
Base-Base interactions energy: -307.106
where: short stacking energy: -128.129
Base-Backbone interact. energy: -1.532
local terms energy: -151.667181
where:
bonds (distance) C4'-P energy: -32.870
bonds (distance) P-C4' energy: -34.374
flat angles C4'-P-C4' energy: -31.260
flat angles P-C4'-P energy: -14.989
tors. eta vs tors. theta energy: -38.173
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: 1
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -437.066954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.066954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.732298 (E_RNA)
where:
Base-Base interactions energy: -293.889
where: short stacking energy: -117.721
Base-Backbone interact. energy: -0.682
local terms energy: -143.160927
where:
bonds (distance) C4'-P energy: -33.754
bonds (distance) P-C4' energy: -28.525
flat angles C4'-P-C4' energy: -35.330
flat angles P-C4'-P energy: -20.282
tors. eta vs tors. theta energy: -25.270
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -447.035634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.035634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.022064 (E_RNA)
where:
Base-Base interactions energy: -303.988
where: short stacking energy: -122.999
Base-Backbone interact. energy: -0.510
local terms energy: -143.524351
where:
bonds (distance) C4'-P energy: -28.595
bonds (distance) P-C4' energy: -30.232
flat angles C4'-P-C4' energy: -33.730
flat angles P-C4'-P energy: -16.348
tors. eta vs tors. theta energy: -34.619
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: 9, replica: 9
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -412.573850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.573850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.247881 (E_RNA)
where:
Base-Base interactions energy: -271.474
where: short stacking energy: -102.494
Base-Backbone interact. energy: -1.154
local terms energy: -140.620360
where:
bonds (distance) C4'-P energy: -26.773
bonds (distance) P-C4' energy: -27.237
flat angles C4'-P-C4' energy: -37.348
flat angles P-C4'-P energy: -24.962
tors. eta vs tors. theta energy: -24.300
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: 10
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -401.114573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.114573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.548744 (E_RNA)
where:
Base-Base interactions energy: -281.662
where: short stacking energy: -96.308
Base-Backbone interact. energy: -0.270
local terms energy: -120.616582
where:
bonds (distance) C4'-P energy: -24.052
bonds (distance) P-C4' energy: -21.459
flat angles C4'-P-C4' energy: -33.399
flat angles P-C4'-P energy: -16.519
tors. eta vs tors. theta energy: -25.188
Dist. restrs. and SS energy: 1.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -554.300799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.300799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.471700 (E_RNA)
where:
Base-Base interactions energy: -387.599
where: short stacking energy: -147.861
Base-Backbone interact. energy: -0.500
local terms energy: -166.372871
where:
bonds (distance) C4'-P energy: -31.484
bonds (distance) P-C4' energy: -35.902
flat angles C4'-P-C4' energy: -40.119
flat angles P-C4'-P energy: -23.274
tors. eta vs tors. theta energy: -35.595
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: 2, replica: 8
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -521.221209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.221209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.992089 (E_RNA)
where:
Base-Base interactions energy: -364.551
where: short stacking energy: -142.014
Base-Backbone interact. energy: -0.079
local terms energy: -157.362178
where:
bonds (distance) C4'-P energy: -32.368
bonds (distance) P-C4' energy: -37.300
flat angles C4'-P-C4' energy: -32.217
flat angles P-C4'-P energy: -16.829
tors. eta vs tors. theta energy: -38.648
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -529.349335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.349335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.315330 (E_RNA)
where:
Base-Base interactions energy: -376.156
where: short stacking energy: -146.783
Base-Backbone interact. energy: -1.189
local terms energy: -152.971060
where:
bonds (distance) C4'-P energy: -25.937
bonds (distance) P-C4' energy: -30.929
flat angles C4'-P-C4' energy: -37.531
flat angles P-C4'-P energy: -17.215
tors. eta vs tors. theta energy: -41.359
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -514.321741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.321741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.847534 (E_RNA)
where:
Base-Base interactions energy: -350.056
where: short stacking energy: -146.731
Base-Backbone interact. energy: -0.318
local terms energy: -164.473787
where:
bonds (distance) C4'-P energy: -32.186
bonds (distance) P-C4' energy: -31.389
flat angles C4'-P-C4' energy: -35.167
flat angles P-C4'-P energy: -24.692
tors. eta vs tors. theta energy: -41.040
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: 4
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -494.615991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.615991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.458661 (E_RNA)
where:
Base-Base interactions energy: -350.335
where: short stacking energy: -133.362
Base-Backbone interact. energy: 2.539
local terms energy: -147.662749
where:
bonds (distance) C4'-P energy: -26.698
bonds (distance) P-C4' energy: -33.113
flat angles C4'-P-C4' energy: -27.569
flat angles P-C4'-P energy: -20.299
tors. eta vs tors. theta energy: -39.984
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -459.670034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.670034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.014596 (E_RNA)
where:
Base-Base interactions energy: -321.334
where: short stacking energy: -130.595
Base-Backbone interact. energy: -0.037
local terms energy: -138.642744
where:
bonds (distance) C4'-P energy: -26.091
bonds (distance) P-C4' energy: -29.379
flat angles C4'-P-C4' energy: -29.756
flat angles P-C4'-P energy: -16.132
tors. eta vs tors. theta energy: -37.284
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -460.563843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.563843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.813062 (E_RNA)
where:
Base-Base interactions energy: -322.034
where: short stacking energy: -135.012
Base-Backbone interact. energy: -0.493
local terms energy: -138.286210
where:
bonds (distance) C4'-P energy: -25.728
bonds (distance) P-C4' energy: -27.117
flat angles C4'-P-C4' energy: -33.303
flat angles P-C4'-P energy: -20.884
tors. eta vs tors. theta energy: -31.255
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: 8, replica: 9
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -418.170649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.170649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.353043 (E_RNA)
where:
Base-Base interactions energy: -281.091
where: short stacking energy: -103.559
Base-Backbone interact. energy: 0.186
local terms energy: -137.448082
where:
bonds (distance) C4'-P energy: -31.880
bonds (distance) P-C4' energy: -29.381
flat angles C4'-P-C4' energy: -31.866
flat angles P-C4'-P energy: -17.520
tors. eta vs tors. theta energy: -26.800
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: 9, replica: 2
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -464.649790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.649790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.194164 (E_RNA)
where:
Base-Base interactions energy: -325.025
where: short stacking energy: -124.882
Base-Backbone interact. energy: -1.592
local terms energy: -138.577533
where:
bonds (distance) C4'-P energy: -25.386
bonds (distance) P-C4' energy: -27.889
flat angles C4'-P-C4' energy: -34.407
flat angles P-C4'-P energy: -16.267
tors. eta vs tors. theta energy: -34.628
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -439.903249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.903249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.988116 (E_RNA)
where:
Base-Base interactions energy: -304.053
where: short stacking energy: -122.087
Base-Backbone interact. energy: -0.232
local terms energy: -135.703112
where:
bonds (distance) C4'-P energy: -26.956
bonds (distance) P-C4' energy: -35.277
flat angles C4'-P-C4' energy: -26.805
flat angles P-C4'-P energy: -13.588
tors. eta vs tors. theta energy: -33.077
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: 1, replica: 3
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -564.428034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.428034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.653268 (E_RNA)
where:
Base-Base interactions energy: -395.737
where: short stacking energy: -152.673
Base-Backbone interact. energy: -0.672
local terms energy: -169.244101
where:
bonds (distance) C4'-P energy: -33.629
bonds (distance) P-C4' energy: -32.063
flat angles C4'-P-C4' energy: -34.565
flat angles P-C4'-P energy: -24.051
tors. eta vs tors. theta energy: -44.937
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: 2, replica: 8
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -527.715389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.715389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.220253 (E_RNA)
where:
Base-Base interactions energy: -352.394
where: short stacking energy: -140.268
Base-Backbone interact. energy: -0.676
local terms energy: -175.149653
where:
bonds (distance) C4'-P energy: -33.329
bonds (distance) P-C4' energy: -37.197
flat angles C4'-P-C4' energy: -37.365
flat angles P-C4'-P energy: -27.130
tors. eta vs tors. theta energy: -40.129
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: 3, replica: 5
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -512.584301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.584301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.257328 (E_RNA)
where:
Base-Base interactions energy: -347.220
where: short stacking energy: -145.346
Base-Backbone interact. energy: -1.167
local terms energy: -164.870091
where:
bonds (distance) C4'-P energy: -34.979
bonds (distance) P-C4' energy: -28.728
flat angles C4'-P-C4' energy: -33.286
flat angles P-C4'-P energy: -25.338
tors. eta vs tors. theta energy: -42.538
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: 4, replica: 7
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -534.500624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.500624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.215898 (E_RNA)
where:
Base-Base interactions energy: -376.825
where: short stacking energy: -150.713
Base-Backbone interact. energy: -1.729
local terms energy: -156.661576
where:
bonds (distance) C4'-P energy: -29.674
bonds (distance) P-C4' energy: -33.222
flat angles C4'-P-C4' energy: -36.457
flat angles P-C4'-P energy: -13.576
tors. eta vs tors. theta energy: -43.732
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -469.422075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.422075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.585729 (E_RNA)
where:
Base-Base interactions energy: -311.719
where: short stacking energy: -128.130
Base-Backbone interact. energy: -0.782
local terms energy: -157.084603
where:
bonds (distance) C4'-P energy: -34.453
bonds (distance) P-C4' energy: -29.742
flat angles C4'-P-C4' energy: -36.994
flat angles P-C4'-P energy: -19.896
tors. eta vs tors. theta energy: -35.999
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -469.430339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.430339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.749880 (E_RNA)
where:
Base-Base interactions energy: -315.137
where: short stacking energy: -126.390
Base-Backbone interact. energy: -0.912
local terms energy: -153.701115
where:
bonds (distance) C4'-P energy: -33.368
bonds (distance) P-C4' energy: -31.158
flat angles C4'-P-C4' energy: -35.116
flat angles P-C4'-P energy: -22.092
tors. eta vs tors. theta energy: -31.968
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: 9
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -446.828390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.828390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.428549 (E_RNA)
where:
Base-Base interactions energy: -311.131
where: short stacking energy: -127.219
Base-Backbone interact. energy: -0.722
local terms energy: -135.575158
where:
bonds (distance) C4'-P energy: -33.027
bonds (distance) P-C4' energy: -24.582
flat angles C4'-P-C4' energy: -29.281
flat angles P-C4'-P energy: -15.964
tors. eta vs tors. theta energy: -32.721
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: 1
=====================================
Write number: 220
Temperature: 1.250000
Total energy: -426.839573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.839573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.484542 (E_RNA)
where:
Base-Base interactions energy: -288.134
where: short stacking energy: -111.676
Base-Backbone interact. energy: -1.362
local terms energy: -137.988220
where:
bonds (distance) C4'-P energy: -30.454
bonds (distance) P-C4' energy: -32.631
flat angles C4'-P-C4' energy: -31.934
flat angles P-C4'-P energy: -15.840
tors. eta vs tors. theta energy: -27.130
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -427.805421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.805421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.925761 (E_RNA)
where:
Base-Base interactions energy: -294.072
where: short stacking energy: -116.649
Base-Backbone interact. energy: -0.255
local terms energy: -133.598981
where:
bonds (distance) C4'-P energy: -31.571
bonds (distance) P-C4' energy: -20.063
flat angles C4'-P-C4' energy: -36.239
flat angles P-C4'-P energy: -19.253
tors. eta vs tors. theta energy: -26.473
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: 10, replica: 2
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -410.655604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.655604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.734924 (E_RNA)
where:
Base-Base interactions energy: -275.229
where: short stacking energy: -106.912
Base-Backbone interact. energy: 2.564
local terms energy: -139.070897
where:
bonds (distance) C4'-P energy: -26.157
bonds (distance) P-C4' energy: -22.942
flat angles C4'-P-C4' energy: -37.374
flat angles P-C4'-P energy: -24.696
tors. eta vs tors. theta energy: -27.902
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: 3
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -563.045800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.045800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.820563 (E_RNA)
where:
Base-Base interactions energy: -390.671
where: short stacking energy: -148.561
Base-Backbone interact. energy: -1.779
local terms energy: -171.370718
where:
bonds (distance) C4'-P energy: -36.043
bonds (distance) P-C4' energy: -27.337
flat angles C4'-P-C4' energy: -36.560
flat angles P-C4'-P energy: -26.080
tors. eta vs tors. theta energy: -45.351
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: 2, replica: 5
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -533.841087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.841087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.278401 (E_RNA)
where:
Base-Base interactions energy: -364.348
where: short stacking energy: -160.334
Base-Backbone interact. energy: 1.551
local terms energy: -171.481120
where:
bonds (distance) C4'-P energy: -26.183
bonds (distance) P-C4' energy: -34.761
flat angles C4'-P-C4' energy: -34.879
flat angles P-C4'-P energy: -26.887
tors. eta vs tors. theta energy: -48.771
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -529.235710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.235710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.127751 (E_RNA)
where:
Base-Base interactions energy: -368.081
where: short stacking energy: -156.548
Base-Backbone interact. energy: -1.092
local terms energy: -160.954889
where:
bonds (distance) C4'-P energy: -30.685
bonds (distance) P-C4' energy: -31.660
flat angles C4'-P-C4' energy: -29.822
flat angles P-C4'-P energy: -21.376
tors. eta vs tors. theta energy: -47.412
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: 7
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -524.823934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.823934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.492688 (E_RNA)
where:
Base-Base interactions energy: -357.267
where: short stacking energy: -134.994
Base-Backbone interact. energy: -1.498
local terms energy: -166.727169
where:
bonds (distance) C4'-P energy: -33.126
bonds (distance) P-C4' energy: -29.322
flat angles C4'-P-C4' energy: -39.985
flat angles P-C4'-P energy: -25.020
tors. eta vs tors. theta energy: -39.275
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: 5, replica: 6
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -474.526763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.526763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.714638 (E_RNA)
where:
Base-Base interactions energy: -329.197
where: short stacking energy: -127.176
Base-Backbone interact. energy: -0.554
local terms energy: -144.963379
where:
bonds (distance) C4'-P energy: -28.347
bonds (distance) P-C4' energy: -30.585
flat angles C4'-P-C4' energy: -34.535
flat angles P-C4'-P energy: -13.992
tors. eta vs tors. theta energy: -37.504
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -479.216436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.216436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.641800 (E_RNA)
where:
Base-Base interactions energy: -337.125
where: short stacking energy: -128.924
Base-Backbone interact. energy: -0.326
local terms energy: -142.190785
where:
bonds (distance) C4'-P energy: -29.964
bonds (distance) P-C4' energy: -26.691
flat angles C4'-P-C4' energy: -32.204
flat angles P-C4'-P energy: -17.044
tors. eta vs tors. theta energy: -36.289
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -447.520384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.520384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.266385 (E_RNA)
where:
Base-Base interactions energy: -301.133
where: short stacking energy: -121.953
Base-Backbone interact. energy: -2.286
local terms energy: -144.848317
where:
bonds (distance) C4'-P energy: -21.830
bonds (distance) P-C4' energy: -33.199
flat angles C4'-P-C4' energy: -34.987
flat angles P-C4'-P energy: -20.852
tors. eta vs tors. theta energy: -33.981
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: 10
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -431.017950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.017950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.257967 (E_RNA)
where:
Base-Base interactions energy: -295.613
where: short stacking energy: -111.250
Base-Backbone interact. energy: -1.159
local terms energy: -134.486235
where:
bonds (distance) C4'-P energy: -23.860
bonds (distance) P-C4' energy: -32.568
flat angles C4'-P-C4' energy: -32.857
flat angles P-C4'-P energy: -18.318
tors. eta vs tors. theta energy: -26.883
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: 9, replica: 1
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -415.793762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.793762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.523302 (E_RNA)
where:
Base-Base interactions energy: -296.176
where: short stacking energy: -111.178
Base-Backbone interact. energy: 3.764
local terms energy: -124.111262
where:
bonds (distance) C4'-P energy: -20.850
bonds (distance) P-C4' energy: -24.709
flat angles C4'-P-C4' energy: -34.589
flat angles P-C4'-P energy: -14.044
tors. eta vs tors. theta energy: -29.920
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -399.163519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.163519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.860407 (E_RNA)
where:
Base-Base interactions energy: -280.856
where: short stacking energy: -99.692
Base-Backbone interact. energy: 0.048
local terms energy: -119.053252
where:
bonds (distance) C4'-P energy: -24.126
bonds (distance) P-C4' energy: -19.207
flat angles C4'-P-C4' energy: -31.076
flat angles P-C4'-P energy: -16.472
tors. eta vs tors. theta energy: -28.173
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -559.362648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.362648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.653012 (E_RNA)
where:
Base-Base interactions energy: -397.211
where: short stacking energy: -155.543
Base-Backbone interact. energy: -1.231
local terms energy: -161.210670
where:
bonds (distance) C4'-P energy: -33.242
bonds (distance) P-C4' energy: -33.814
flat angles C4'-P-C4' energy: -36.752
flat angles P-C4'-P energy: -18.990
tors. eta vs tors. theta energy: -38.413
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -522.457636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.457636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.163881 (E_RNA)
where:
Base-Base interactions energy: -356.187
where: short stacking energy: -150.082
Base-Backbone interact. energy: -1.007
local terms energy: -165.970270
where:
bonds (distance) C4'-P energy: -41.119
bonds (distance) P-C4' energy: -24.468
flat angles C4'-P-C4' energy: -34.467
flat angles P-C4'-P energy: -18.823
tors. eta vs tors. theta energy: -47.093
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -513.589073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.589073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.033145 (E_RNA)
where:
Base-Base interactions energy: -371.085
where: short stacking energy: -136.232
Base-Backbone interact. energy: -1.874
local terms energy: -141.074085
where:
bonds (distance) C4'-P energy: -27.707
bonds (distance) P-C4' energy: -33.132
flat angles C4'-P-C4' energy: -31.427
flat angles P-C4'-P energy: -15.601
tors. eta vs tors. theta energy: -33.207
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: 8
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -516.819759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.819759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.740880 (E_RNA)
where:
Base-Base interactions energy: -342.768
where: short stacking energy: -150.194
Base-Backbone interact. energy: -0.899
local terms energy: -174.073133
where:
bonds (distance) C4'-P energy: -34.534
bonds (distance) P-C4' energy: -27.522
flat angles C4'-P-C4' energy: -39.541
flat angles P-C4'-P energy: -28.918
tors. eta vs tors. theta energy: -43.559
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -476.532906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.532906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.135125 (E_RNA)
where:
Base-Base interactions energy: -322.322
where: short stacking energy: -119.379
Base-Backbone interact. energy: -1.181
local terms energy: -153.632304
where:
bonds (distance) C4'-P energy: -35.825
bonds (distance) P-C4' energy: -25.480
flat angles C4'-P-C4' energy: -32.005
flat angles P-C4'-P energy: -22.363
tors. eta vs tors. theta energy: -37.959
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: 6, replica: 6
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -452.807790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.807790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.522296 (E_RNA)
where:
Base-Base interactions energy: -305.750
where: short stacking energy: -123.522
Base-Backbone interact. energy: -0.963
local terms energy: -146.809356
where:
bonds (distance) C4'-P energy: -26.403
bonds (distance) P-C4' energy: -27.312
flat angles C4'-P-C4' energy: -32.874
flat angles P-C4'-P energy: -21.245
tors. eta vs tors. theta energy: -38.975
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: 10
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -440.354081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.354081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.231562 (E_RNA)
where:
Base-Base interactions energy: -299.357
where: short stacking energy: -105.419
Base-Backbone interact. energy: -0.862
local terms energy: -141.011620
where:
bonds (distance) C4'-P energy: -26.896
bonds (distance) P-C4' energy: -30.257
flat angles C4'-P-C4' energy: -30.655
flat angles P-C4'-P energy: -21.006
tors. eta vs tors. theta energy: -32.197
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: 8, replica: 9
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -465.305390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.305390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.689294 (E_RNA)
where:
Base-Base interactions energy: -325.092
where: short stacking energy: -137.844
Base-Backbone interact. energy: -1.710
local terms energy: -138.887500
where:
bonds (distance) C4'-P energy: -14.623
bonds (distance) P-C4' energy: -26.975
flat angles C4'-P-C4' energy: -32.036
flat angles P-C4'-P energy: -21.075
tors. eta vs tors. theta energy: -44.179
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -407.489619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.489619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.476376 (E_RNA)
where:
Base-Base interactions energy: -280.448
where: short stacking energy: -110.244
Base-Backbone interact. energy: 5.097
local terms energy: -133.124909
where:
bonds (distance) C4'-P energy: -28.204
bonds (distance) P-C4' energy: -27.245
flat angles C4'-P-C4' energy: -36.103
flat angles P-C4'-P energy: -18.977
tors. eta vs tors. theta energy: -22.596
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: 10, replica: 2
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -420.632740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.632740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.183736 (E_RNA)
where:
Base-Base interactions energy: -285.451
where: short stacking energy: -109.332
Base-Backbone interact. energy: -1.007
local terms energy: -134.725718
where:
bonds (distance) C4'-P energy: -35.316
bonds (distance) P-C4' energy: -29.230
flat angles C4'-P-C4' energy: -26.877
flat angles P-C4'-P energy: -18.336
tors. eta vs tors. theta energy: -24.966
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -567.349165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.349165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.543380 (E_RNA)
where:
Base-Base interactions energy: -406.887
where: short stacking energy: -158.289
Base-Backbone interact. energy: -2.248
local terms energy: -158.408311
where:
bonds (distance) C4'-P energy: -31.849
bonds (distance) P-C4' energy: -33.230
flat angles C4'-P-C4' energy: -32.541
flat angles P-C4'-P energy: -20.514
tors. eta vs tors. theta energy: -40.274
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: 223
Temperature: 0.950000
Total energy: -567.738459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.738459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.922145 (E_RNA)
where:
Base-Base interactions energy: -402.172
where: short stacking energy: -156.491
Base-Backbone interact. energy: 0.265
local terms energy: -166.015498
where:
bonds (distance) C4'-P energy: -35.038
bonds (distance) P-C4' energy: -34.239
flat angles C4'-P-C4' energy: -35.422
flat angles P-C4'-P energy: -25.514
tors. eta vs tors. theta energy: -35.804
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -519.926998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.926998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.034173 (E_RNA)
where:
Base-Base interactions energy: -361.601
where: short stacking energy: -153.844
Base-Backbone interact. energy: 1.837
local terms energy: -160.269837
where:
bonds (distance) C4'-P energy: -31.788
bonds (distance) P-C4' energy: -32.540
flat angles C4'-P-C4' energy: -30.222
flat angles P-C4'-P energy: -22.102
tors. eta vs tors. theta energy: -43.618
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: 4, replica: 8
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -506.335875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.335875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.858658 (E_RNA)
where:
Base-Base interactions energy: -339.786
where: short stacking energy: -140.836
Base-Backbone interact. energy: 0.457
local terms energy: -167.529235
where:
bonds (distance) C4'-P energy: -31.370
bonds (distance) P-C4' energy: -33.204
flat angles C4'-P-C4' energy: -38.334
flat angles P-C4'-P energy: -20.438
tors. eta vs tors. theta energy: -44.184
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: 4
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -483.410159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.410159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.720275 (E_RNA)
where:
Base-Base interactions energy: -334.239
where: short stacking energy: -134.936
Base-Backbone interact. energy: -0.673
local terms energy: -148.808660
where:
bonds (distance) C4'-P energy: -29.196
bonds (distance) P-C4' energy: -34.013
flat angles C4'-P-C4' energy: -29.745
flat angles P-C4'-P energy: -20.081
tors. eta vs tors. theta energy: -35.774
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -461.109935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.109935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.194076 (E_RNA)
where:
Base-Base interactions energy: -320.278
where: short stacking energy: -127.997
Base-Backbone interact. energy: -1.607
local terms energy: -140.309150
where:
bonds (distance) C4'-P energy: -26.795
bonds (distance) P-C4' energy: -27.164
flat angles C4'-P-C4' energy: -36.367
flat angles P-C4'-P energy: -14.170
tors. eta vs tors. theta energy: -35.812
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: 6
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -456.974516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.974516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.430653 (E_RNA)
where:
Base-Base interactions energy: -308.439
where: short stacking energy: -122.937
Base-Backbone interact. energy: -1.790
local terms energy: -147.201452
where:
bonds (distance) C4'-P energy: -34.709
bonds (distance) P-C4' energy: -35.907
flat angles C4'-P-C4' energy: -24.650
flat angles P-C4'-P energy: -15.731
tors. eta vs tors. theta energy: -36.203
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: 1
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -416.619344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.619344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.822174 (E_RNA)
where:
Base-Base interactions energy: -283.287
where: short stacking energy: -114.911
Base-Backbone interact. energy: -0.213
local terms energy: -133.321758
where:
bonds (distance) C4'-P energy: -17.165
bonds (distance) P-C4' energy: -28.677
flat angles C4'-P-C4' energy: -27.938
flat angles P-C4'-P energy: -27.801
tors. eta vs tors. theta energy: -31.741
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: 9, replica: 9
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -418.594655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.594655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.996539 (E_RNA)
where:
Base-Base interactions energy: -285.566
where: short stacking energy: -106.920
Base-Backbone interact. energy: -1.319
local terms energy: -132.111602
where:
bonds (distance) C4'-P energy: -28.658
bonds (distance) P-C4' energy: -30.386
flat angles C4'-P-C4' energy: -28.657
flat angles P-C4'-P energy: -21.407
tors. eta vs tors. theta energy: -23.004
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -412.962757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.962757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.120866 (E_RNA)
where:
Base-Base interactions energy: -282.971
where: short stacking energy: -106.493
Base-Backbone interact. energy: -1.085
local terms energy: -129.064876
where:
bonds (distance) C4'-P energy: -26.854
bonds (distance) P-C4' energy: -27.418
flat angles C4'-P-C4' energy: -32.259
flat angles P-C4'-P energy: -17.760
tors. eta vs tors. theta energy: -24.774
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: 1, replica: 7
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -554.321090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.321090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.217720 (E_RNA)
where:
Base-Base interactions energy: -387.986
where: short stacking energy: -156.684
Base-Backbone interact. energy: -0.819
local terms energy: -166.413020
where:
bonds (distance) C4'-P energy: -35.658
bonds (distance) P-C4' energy: -30.387
flat angles C4'-P-C4' energy: -34.682
flat angles P-C4'-P energy: -26.824
tors. eta vs tors. theta energy: -38.863
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: 2, replica: 3
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -546.902402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.902402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.385302 (E_RNA)
where:
Base-Base interactions energy: -389.720
where: short stacking energy: -153.823
Base-Backbone interact. energy: -1.395
local terms energy: -156.270829
where:
bonds (distance) C4'-P energy: -31.595
bonds (distance) P-C4' energy: -33.165
flat angles C4'-P-C4' energy: -29.885
flat angles P-C4'-P energy: -22.295
tors. eta vs tors. theta energy: -39.330
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: 3, replica: 5
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -506.470731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.470731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.298226 (E_RNA)
where:
Base-Base interactions energy: -344.030
where: short stacking energy: -134.059
Base-Backbone interact. energy: 1.844
local terms energy: -165.112622
where:
bonds (distance) C4'-P energy: -29.340
bonds (distance) P-C4' energy: -33.228
flat angles C4'-P-C4' energy: -37.665
flat angles P-C4'-P energy: -24.448
tors. eta vs tors. theta energy: -40.432
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: 4, replica: 8
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -513.634140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.634140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.186140 (E_RNA)
where:
Base-Base interactions energy: -363.363
where: short stacking energy: -150.848
Base-Backbone interact. energy: 1.700
local terms energy: -152.523183
where:
bonds (distance) C4'-P energy: -26.597
bonds (distance) P-C4' energy: -25.814
flat angles C4'-P-C4' energy: -33.882
flat angles P-C4'-P energy: -22.309
tors. eta vs tors. theta energy: -43.922
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: 5, replica: 4
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -490.480764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.480764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.903697 (E_RNA)
where:
Base-Base interactions energy: -329.979
where: short stacking energy: -128.362
Base-Backbone interact. energy: 0.508
local terms energy: -161.433050
where:
bonds (distance) C4'-P energy: -30.207
bonds (distance) P-C4' energy: -32.550
flat angles C4'-P-C4' energy: -37.415
flat angles P-C4'-P energy: -21.459
tors. eta vs tors. theta energy: -39.803
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -481.266568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.266568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.545500 (E_RNA)
where:
Base-Base interactions energy: -323.295
where: short stacking energy: -139.186
Base-Backbone interact. energy: -1.055
local terms energy: -157.195057
where:
bonds (distance) C4'-P energy: -29.169
bonds (distance) P-C4' energy: -31.877
flat angles C4'-P-C4' energy: -30.112
flat angles P-C4'-P energy: -21.187
tors. eta vs tors. theta energy: -44.851
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -454.147135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.147135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.433827 (E_RNA)
where:
Base-Base interactions energy: -320.280
where: short stacking energy: -122.637
Base-Backbone interact. energy: -0.662
local terms energy: -133.491946
where:
bonds (distance) C4'-P energy: -28.240
bonds (distance) P-C4' energy: -32.617
flat angles C4'-P-C4' energy: -29.341
flat angles P-C4'-P energy: -13.118
tors. eta vs tors. theta energy: -30.176
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -415.999735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.999735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.495528 (E_RNA)
where:
Base-Base interactions energy: -274.383
where: short stacking energy: -112.324
Base-Backbone interact. energy: -1.058
local terms energy: -141.053878
where:
bonds (distance) C4'-P energy: -26.568
bonds (distance) P-C4' energy: -33.632
flat angles C4'-P-C4' energy: -32.033
flat angles P-C4'-P energy: -19.402
tors. eta vs tors. theta energy: -29.419
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: 9
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -406.979299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.979299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.297043 (E_RNA)
where:
Base-Base interactions energy: -282.681
where: short stacking energy: -107.895
Base-Backbone interact. energy: -0.253
local terms energy: -124.363416
where:
bonds (distance) C4'-P energy: -17.026
bonds (distance) P-C4' energy: -28.702
flat angles C4'-P-C4' energy: -29.787
flat angles P-C4'-P energy: -18.590
tors. eta vs tors. theta energy: -30.257
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: 10, replica: 2
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -393.312276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.312276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.189982 (E_RNA)
where:
Base-Base interactions energy: -278.073
where: short stacking energy: -110.891
Base-Backbone interact. energy: -0.272
local terms energy: -117.844041
where:
bonds (distance) C4'-P energy: -28.355
bonds (distance) P-C4' energy: -25.437
flat angles C4'-P-C4' energy: -18.761
flat angles P-C4'-P energy: -15.969
tors. eta vs tors. theta energy: -29.321
Dist. restrs. and SS energy: 2.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -564.845248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.845248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.164402 (E_RNA)
where:
Base-Base interactions energy: -389.564
where: short stacking energy: -150.052
Base-Backbone interact. energy: 0.834
local terms energy: -176.434223
where:
bonds (distance) C4'-P energy: -36.793
bonds (distance) P-C4' energy: -40.561
flat angles C4'-P-C4' energy: -37.990
flat angles P-C4'-P energy: -22.726
tors. eta vs tors. theta energy: -38.365
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: 5
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -529.061805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.061805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.664142 (E_RNA)
where:
Base-Base interactions energy: -369.890
where: short stacking energy: -154.983
Base-Backbone interact. energy: -1.102
local terms energy: -158.672414
where:
bonds (distance) C4'-P energy: -36.563
bonds (distance) P-C4' energy: -29.564
flat angles C4'-P-C4' energy: -36.511
flat angles P-C4'-P energy: -15.177
tors. eta vs tors. theta energy: -40.857
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: 3
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -518.396681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.396681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.800747 (E_RNA)
where:
Base-Base interactions energy: -370.418
where: short stacking energy: -138.233
Base-Backbone interact. energy: -0.665
local terms energy: -147.717669
where:
bonds (distance) C4'-P energy: -30.534
bonds (distance) P-C4' energy: -29.856
flat angles C4'-P-C4' energy: -33.116
flat angles P-C4'-P energy: -15.712
tors. eta vs tors. theta energy: -38.500
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: 4
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -506.261494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.261494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.643313 (E_RNA)
where:
Base-Base interactions energy: -351.502
where: short stacking energy: -140.671
Base-Backbone interact. energy: -0.399
local terms energy: -154.742951
where:
bonds (distance) C4'-P energy: -34.612
bonds (distance) P-C4' energy: -21.507
flat angles C4'-P-C4' energy: -31.373
flat angles P-C4'-P energy: -24.926
tors. eta vs tors. theta energy: -42.325
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: 8
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -501.525728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.525728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.371641 (E_RNA)
where:
Base-Base interactions energy: -342.175
where: short stacking energy: -132.434
Base-Backbone interact. energy: -0.166
local terms energy: -160.030290
where:
bonds (distance) C4'-P energy: -28.628
bonds (distance) P-C4' energy: -27.592
flat angles C4'-P-C4' energy: -33.004
flat angles P-C4'-P energy: -26.802
tors. eta vs tors. theta energy: -44.005
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -463.518501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.518501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.925252 (E_RNA)
where:
Base-Base interactions energy: -324.776
where: short stacking energy: -136.028
Base-Backbone interact. energy: 2.082
local terms energy: -141.231123
where:
bonds (distance) C4'-P energy: -26.437
bonds (distance) P-C4' energy: -21.329
flat angles C4'-P-C4' energy: -31.913
flat angles P-C4'-P energy: -19.388
tors. eta vs tors. theta energy: -42.165
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -441.498982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.498982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.145117 (E_RNA)
where:
Base-Base interactions energy: -293.563
where: short stacking energy: -112.375
Base-Backbone interact. energy: -0.088
local terms energy: -148.493854
where:
bonds (distance) C4'-P energy: -34.773
bonds (distance) P-C4' energy: -38.593
flat angles C4'-P-C4' energy: -33.866
flat angles P-C4'-P energy: -18.450
tors. eta vs tors. theta energy: -22.812
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -434.188527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.188527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.523905 (E_RNA)
where:
Base-Base interactions energy: -298.505
where: short stacking energy: -108.177
Base-Backbone interact. energy: 0.080
local terms energy: -136.098499
where:
bonds (distance) C4'-P energy: -33.808
bonds (distance) P-C4' energy: -25.600
flat angles C4'-P-C4' energy: -29.619
flat angles P-C4'-P energy: -18.327
tors. eta vs tors. theta energy: -28.744
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: 1
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -415.543177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.543177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.815184 (E_RNA)
where:
Base-Base interactions energy: -276.234
where: short stacking energy: -112.171
Base-Backbone interact. energy: -1.456
local terms energy: -138.125004
where:
bonds (distance) C4'-P energy: -25.359
bonds (distance) P-C4' energy: -33.896
flat angles C4'-P-C4' energy: -34.301
flat angles P-C4'-P energy: -16.747
tors. eta vs tors. theta energy: -27.822
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -418.439878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.439878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.956930 (E_RNA)
where:
Base-Base interactions energy: -290.437
where: short stacking energy: -117.402
Base-Backbone interact. energy: -0.899
local terms energy: -127.621473
where:
bonds (distance) C4'-P energy: -18.934
bonds (distance) P-C4' energy: -31.006
flat angles C4'-P-C4' energy: -28.970
flat angles P-C4'-P energy: -20.278
tors. eta vs tors. theta energy: -28.433
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -548.100074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.100074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.275617 (E_RNA)
where:
Base-Base interactions energy: -388.421
where: short stacking energy: -139.036
Base-Backbone interact. energy: 0.611
local terms energy: -160.465590
where:
bonds (distance) C4'-P energy: -31.728
bonds (distance) P-C4' energy: -37.079
flat angles C4'-P-C4' energy: -31.889
flat angles P-C4'-P energy: -20.617
tors. eta vs tors. theta energy: -39.153
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: 5
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -517.534778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.534778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.929312 (E_RNA)
where:
Base-Base interactions energy: -359.086
where: short stacking energy: -149.706
Base-Backbone interact. energy: -0.502
local terms energy: -159.341393
where:
bonds (distance) C4'-P energy: -31.692
bonds (distance) P-C4' energy: -33.276
flat angles C4'-P-C4' energy: -33.326
flat angles P-C4'-P energy: -20.260
tors. eta vs tors. theta energy: -40.787
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: 3, replica: 3
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -515.830345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.830345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.338460 (E_RNA)
where:
Base-Base interactions energy: -350.227
where: short stacking energy: -132.682
Base-Backbone interact. energy: -0.639
local terms energy: -165.472365
where:
bonds (distance) C4'-P energy: -30.256
bonds (distance) P-C4' energy: -35.190
flat angles C4'-P-C4' energy: -37.119
flat angles P-C4'-P energy: -21.500
tors. eta vs tors. theta energy: -41.408
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -499.925563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.925563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.247416 (E_RNA)
where:
Base-Base interactions energy: -346.899
where: short stacking energy: -140.133
Base-Backbone interact. energy: -0.752
local terms energy: -153.596105
where:
bonds (distance) C4'-P energy: -28.553
bonds (distance) P-C4' energy: -28.616
flat angles C4'-P-C4' energy: -31.186
flat angles P-C4'-P energy: -21.275
tors. eta vs tors. theta energy: -43.966
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: 5, replica: 6
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -482.429836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.429836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.006638 (E_RNA)
where:
Base-Base interactions energy: -331.416
where: short stacking energy: -142.815
Base-Backbone interact. energy: 0.893
local terms energy: -152.483499
where:
bonds (distance) C4'-P energy: -22.152
bonds (distance) P-C4' energy: -29.514
flat angles C4'-P-C4' energy: -35.776
flat angles P-C4'-P energy: -19.470
tors. eta vs tors. theta energy: -45.571
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: 6, replica: 8
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -492.818593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.818593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.143891 (E_RNA)
where:
Base-Base interactions energy: -344.060
where: short stacking energy: -140.389
Base-Backbone interact. energy: -1.092
local terms energy: -147.991951
where:
bonds (distance) C4'-P energy: -20.554
bonds (distance) P-C4' energy: -31.487
flat angles C4'-P-C4' energy: -36.832
flat angles P-C4'-P energy: -15.861
tors. eta vs tors. theta energy: -43.258
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -460.340906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.340906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.609428 (E_RNA)
where:
Base-Base interactions energy: -324.581
where: short stacking energy: -120.562
Base-Backbone interact. energy: 0.876
local terms energy: -136.904640
where:
bonds (distance) C4'-P energy: -23.588
bonds (distance) P-C4' energy: -29.663
flat angles C4'-P-C4' energy: -26.917
flat angles P-C4'-P energy: -22.449
tors. eta vs tors. theta energy: -34.288
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: 8, replica: 10
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -448.846595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.846595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.068795 (E_RNA)
where:
Base-Base interactions energy: -317.456
where: short stacking energy: -111.205
Base-Backbone interact. energy: -1.274
local terms energy: -130.339266
where:
bonds (distance) C4'-P energy: -27.217
bonds (distance) P-C4' energy: -19.165
flat angles C4'-P-C4' energy: -23.047
flat angles P-C4'-P energy: -23.382
tors. eta vs tors. theta energy: -37.528
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -407.834794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.834794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.109067 (E_RNA)
where:
Base-Base interactions energy: -282.049
where: short stacking energy: -111.068
Base-Backbone interact. energy: -0.191
local terms energy: -125.869111
where:
bonds (distance) C4'-P energy: -15.091
bonds (distance) P-C4' energy: -28.705
flat angles C4'-P-C4' energy: -31.781
flat angles P-C4'-P energy: -17.136
tors. eta vs tors. theta energy: -33.156
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: 1
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -386.366158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.366158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.626356 (E_RNA)
where:
Base-Base interactions energy: -268.151
where: short stacking energy: -94.707
Base-Backbone interact. energy: -0.160
local terms energy: -118.314912
where:
bonds (distance) C4'-P energy: -25.768
bonds (distance) P-C4' energy: -24.045
flat angles C4'-P-C4' energy: -31.107
flat angles P-C4'-P energy: -14.484
tors. eta vs tors. theta energy: -22.912
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: 1, replica: 7
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -554.328998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.328998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.903125 (E_RNA)
where:
Base-Base interactions energy: -390.158
where: short stacking energy: -157.632
Base-Backbone interact. energy: -0.919
local terms energy: -163.826624
where:
bonds (distance) C4'-P energy: -32.106
bonds (distance) P-C4' energy: -33.406
flat angles C4'-P-C4' energy: -36.604
flat angles P-C4'-P energy: -21.054
tors. eta vs tors. theta energy: -40.657
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: 2, replica: 3
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -531.315706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.315706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.699698 (E_RNA)
where:
Base-Base interactions energy: -361.310
where: short stacking energy: -135.387
Base-Backbone interact. energy: -0.759
local terms energy: -169.631038
where:
bonds (distance) C4'-P energy: -34.905
bonds (distance) P-C4' energy: -37.645
flat angles C4'-P-C4' energy: -26.422
flat angles P-C4'-P energy: -30.980
tors. eta vs tors. theta energy: -39.679
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: 5
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -509.333859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.333859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.947105 (E_RNA)
where:
Base-Base interactions energy: -350.571
where: short stacking energy: -147.898
Base-Backbone interact. energy: -0.313
local terms energy: -159.063705
where:
bonds (distance) C4'-P energy: -29.962
bonds (distance) P-C4' energy: -27.452
flat angles C4'-P-C4' energy: -35.961
flat angles P-C4'-P energy: -23.563
tors. eta vs tors. theta energy: -42.125
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -504.398715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.398715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.642409 (E_RNA)
where:
Base-Base interactions energy: -348.882
where: short stacking energy: -140.339
Base-Backbone interact. energy: -0.780
local terms energy: -154.980364
where:
bonds (distance) C4'-P energy: -23.618
bonds (distance) P-C4' energy: -37.400
flat angles C4'-P-C4' energy: -36.293
flat angles P-C4'-P energy: -21.285
tors. eta vs tors. theta energy: -36.384
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -482.956198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.956198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.194588 (E_RNA)
where:
Base-Base interactions energy: -318.990
where: short stacking energy: -138.044
Base-Backbone interact. energy: -1.132
local terms energy: -163.072618
where:
bonds (distance) C4'-P energy: -29.549
bonds (distance) P-C4' energy: -29.458
flat angles C4'-P-C4' energy: -35.855
flat angles P-C4'-P energy: -25.298
tors. eta vs tors. theta energy: -42.913
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -470.842869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.842869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.078390 (E_RNA)
where:
Base-Base interactions energy: -325.817
where: short stacking energy: -127.456
Base-Backbone interact. energy: -0.787
local terms energy: -145.473953
where:
bonds (distance) C4'-P energy: -25.781
bonds (distance) P-C4' energy: -22.916
flat angles C4'-P-C4' energy: -37.661
flat angles P-C4'-P energy: -20.071
tors. eta vs tors. theta energy: -39.044
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: 7, replica: 9
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -443.881175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.881175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.399054 (E_RNA)
where:
Base-Base interactions energy: -299.213
where: short stacking energy: -121.795
Base-Backbone interact. energy: -0.909
local terms energy: -144.276904
where:
bonds (distance) C4'-P energy: -28.844
bonds (distance) P-C4' energy: -30.310
flat angles C4'-P-C4' energy: -33.935
flat angles P-C4'-P energy: -13.904
tors. eta vs tors. theta energy: -37.284
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -435.180680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.180680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.841692 (E_RNA)
where:
Base-Base interactions energy: -305.566
where: short stacking energy: -119.756
Base-Backbone interact. energy: 0.274
local terms energy: -131.550162
where:
bonds (distance) C4'-P energy: -28.174
bonds (distance) P-C4' energy: -29.125
flat angles C4'-P-C4' energy: -30.986
flat angles P-C4'-P energy: -14.232
tors. eta vs tors. theta energy: -29.033
Dist. restrs. and SS energy: 1.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -444.516939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.516939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.177395 (E_RNA)
where:
Base-Base interactions energy: -319.124
where: short stacking energy: -127.471
Base-Backbone interact. energy: -0.269
local terms energy: -126.784110
where:
bonds (distance) C4'-P energy: -25.177
bonds (distance) P-C4' energy: -27.325
flat angles C4'-P-C4' energy: -26.034
flat angles P-C4'-P energy: -14.214
tors. eta vs tors. theta energy: -34.033
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: 10, replica: 1
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -396.660509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.660509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.454662 (E_RNA)
where:
Base-Base interactions energy: -274.652
where: short stacking energy: -116.411
Base-Backbone interact. energy: -0.652
local terms energy: -122.149828
where:
bonds (distance) C4'-P energy: -28.829
bonds (distance) P-C4' energy: -20.153
flat angles C4'-P-C4' energy: -21.951
flat angles P-C4'-P energy: -21.087
tors. eta vs tors. theta energy: -30.130
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: 1, replica: 3
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -549.352684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.352684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.583004 (E_RNA)
where:
Base-Base interactions energy: -369.302
where: short stacking energy: -146.883
Base-Backbone interact. energy: -0.909
local terms energy: -179.372734
where:
bonds (distance) C4'-P energy: -37.281
bonds (distance) P-C4' energy: -40.621
flat angles C4'-P-C4' energy: -38.643
flat angles P-C4'-P energy: -25.074
tors. eta vs tors. theta energy: -37.754
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: 7
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -547.246609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.246609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.573375 (E_RNA)
where:
Base-Base interactions energy: -381.400
where: short stacking energy: -149.353
Base-Backbone interact. energy: 0.266
local terms energy: -166.439995
where:
bonds (distance) C4'-P energy: -37.791
bonds (distance) P-C4' energy: -27.578
flat angles C4'-P-C4' energy: -41.838
flat angles P-C4'-P energy: -22.719
tors. eta vs tors. theta energy: -36.514
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: 228
Temperature: 1.000000
Total energy: -511.108315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.108315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.697902 (E_RNA)
where:
Base-Base interactions energy: -354.926
where: short stacking energy: -144.918
Base-Backbone interact. energy: -1.372
local terms energy: -155.400435
where:
bonds (distance) C4'-P energy: -26.716
bonds (distance) P-C4' energy: -30.275
flat angles C4'-P-C4' energy: -39.683
flat angles P-C4'-P energy: -26.905
tors. eta vs tors. theta energy: -31.821
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: 6
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -501.633014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.633014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.016988 (E_RNA)
where:
Base-Base interactions energy: -343.175
where: short stacking energy: -132.529
Base-Backbone interact. energy: -0.779
local terms energy: -158.063090
where:
bonds (distance) C4'-P energy: -32.748
bonds (distance) P-C4' energy: -32.394
flat angles C4'-P-C4' energy: -33.004
flat angles P-C4'-P energy: -24.592
tors. eta vs tors. theta energy: -35.325
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -493.442094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.442094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.522626 (E_RNA)
where:
Base-Base interactions energy: -333.929
where: short stacking energy: -131.947
Base-Backbone interact. energy: 0.238
local terms energy: -160.831334
where:
bonds (distance) C4'-P energy: -36.297
bonds (distance) P-C4' energy: -27.296
flat angles C4'-P-C4' energy: -32.478
flat angles P-C4'-P energy: -25.479
tors. eta vs tors. theta energy: -39.281
Dist. restrs. and SS energy: 1.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -476.429605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.429605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.817510 (E_RNA)
where:
Base-Base interactions energy: -330.945
where: short stacking energy: -138.976
Base-Backbone interact. energy: -1.346
local terms energy: -144.526128
where:
bonds (distance) C4'-P energy: -20.671
bonds (distance) P-C4' energy: -28.849
flat angles C4'-P-C4' energy: -35.939
flat angles P-C4'-P energy: -20.710
tors. eta vs tors. theta energy: -38.358
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: 9
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -459.356322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.356322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.270045 (E_RNA)
where:
Base-Base interactions energy: -316.690
where: short stacking energy: -119.089
Base-Backbone interact. energy: 0.436
local terms energy: -147.015113
where:
bonds (distance) C4'-P energy: -24.342
bonds (distance) P-C4' energy: -26.285
flat angles C4'-P-C4' energy: -39.490
flat angles P-C4'-P energy: -20.876
tors. eta vs tors. theta energy: -36.022
Dist. restrs. and SS energy: 3.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -424.308640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.308640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.973372 (E_RNA)
where:
Base-Base interactions energy: -302.404
where: short stacking energy: -114.999
Base-Backbone interact. energy: 0.421
local terms energy: -122.990835
where:
bonds (distance) C4'-P energy: -29.836
bonds (distance) P-C4' energy: -28.484
flat angles C4'-P-C4' energy: -21.914
flat angles P-C4'-P energy: -20.103
tors. eta vs tors. theta energy: -22.654
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -418.014815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.014815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.527151 (E_RNA)
where:
Base-Base interactions energy: -281.839
where: short stacking energy: -122.932
Base-Backbone interact. energy: -1.862
local terms energy: -135.825845
where:
bonds (distance) C4'-P energy: -27.391
bonds (distance) P-C4' energy: -24.221
flat angles C4'-P-C4' energy: -33.885
flat angles P-C4'-P energy: -18.943
tors. eta vs tors. theta energy: -31.386
Dist. restrs. and SS energy: 1.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -388.720212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.720212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.773929 (E_RNA)
where:
Base-Base interactions energy: -267.376
where: short stacking energy: -114.025
Base-Backbone interact. energy: -0.311
local terms energy: -122.086735
where:
bonds (distance) C4'-P energy: -19.559
bonds (distance) P-C4' energy: -29.939
flat angles C4'-P-C4' energy: -34.750
flat angles P-C4'-P energy: -10.435
tors. eta vs tors. theta energy: -27.403
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: 3
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -551.972744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.972744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.269694 (E_RNA)
where:
Base-Base interactions energy: -380.602
where: short stacking energy: -156.460
Base-Backbone interact. energy: -0.543
local terms energy: -171.124915
where:
bonds (distance) C4'-P energy: -32.192
bonds (distance) P-C4' energy: -35.690
flat angles C4'-P-C4' energy: -37.390
flat angles P-C4'-P energy: -23.866
tors. eta vs tors. theta energy: -41.987
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: 7
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -550.326909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.326909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.489895 (E_RNA)
where:
Base-Base interactions energy: -390.243
where: short stacking energy: -134.058
Base-Backbone interact. energy: -1.390
local terms energy: -158.856970
where:
bonds (distance) C4'-P energy: -31.938
bonds (distance) P-C4' energy: -28.847
flat angles C4'-P-C4' energy: -38.028
flat angles P-C4'-P energy: -19.150
tors. eta vs tors. theta energy: -40.895
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -511.470351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.470351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.067734 (E_RNA)
where:
Base-Base interactions energy: -352.525
where: short stacking energy: -134.463
Base-Backbone interact. energy: -3.001
local terms energy: -156.541667
where:
bonds (distance) C4'-P energy: -29.132
bonds (distance) P-C4' energy: -30.964
flat angles C4'-P-C4' energy: -33.758
flat angles P-C4'-P energy: -20.882
tors. eta vs tors. theta energy: -41.806
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -507.753815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.753815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.344925 (E_RNA)
where:
Base-Base interactions energy: -342.495
where: short stacking energy: -152.175
Base-Backbone interact. energy: -0.541
local terms energy: -165.309055
where:
bonds (distance) C4'-P energy: -27.487
bonds (distance) P-C4' energy: -32.091
flat angles C4'-P-C4' energy: -36.108
flat angles P-C4'-P energy: -25.417
tors. eta vs tors. theta energy: -44.205
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -507.192346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.192346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.377513 (E_RNA)
where:
Base-Base interactions energy: -347.590
where: short stacking energy: -147.328
Base-Backbone interact. energy: -0.010
local terms energy: -159.777536
where:
bonds (distance) C4'-P energy: -29.054
bonds (distance) P-C4' energy: -33.665
flat angles C4'-P-C4' energy: -30.782
flat angles P-C4'-P energy: -23.653
tors. eta vs tors. theta energy: -42.623
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -477.199224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.199224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.826352 (E_RNA)
where:
Base-Base interactions energy: -327.047
where: short stacking energy: -130.829
Base-Backbone interact. energy: -0.855
local terms energy: -149.924213
where:
bonds (distance) C4'-P energy: -30.546
bonds (distance) P-C4' energy: -30.137
flat angles C4'-P-C4' energy: -37.310
flat angles P-C4'-P energy: -14.127
tors. eta vs tors. theta energy: -37.805
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: 7, replica: 4
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -456.877674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.877674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.051267 (E_RNA)
where:
Base-Base interactions energy: -319.371
where: short stacking energy: -126.112
Base-Backbone interact. energy: 3.073
local terms energy: -140.753378
where:
bonds (distance) C4'-P energy: -28.055
bonds (distance) P-C4' energy: -30.006
flat angles C4'-P-C4' energy: -29.976
flat angles P-C4'-P energy: -17.155
tors. eta vs tors. theta energy: -35.562
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: 8, replica: 10
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -445.229592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.229592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.713524 (E_RNA)
where:
Base-Base interactions energy: -315.650
where: short stacking energy: -122.960
Base-Backbone interact. energy: 0.053
local terms energy: -130.116407
where:
bonds (distance) C4'-P energy: -30.852
bonds (distance) P-C4' energy: -27.206
flat angles C4'-P-C4' energy: -29.252
flat angles P-C4'-P energy: -12.831
tors. eta vs tors. theta energy: -29.975
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: 9, replica: 2
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -435.675613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.675613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.980748 (E_RNA)
where:
Base-Base interactions energy: -301.471
where: short stacking energy: -114.171
Base-Backbone interact. energy: -1.341
local terms energy: -133.168587
where:
bonds (distance) C4'-P energy: -17.707
bonds (distance) P-C4' energy: -35.867
flat angles C4'-P-C4' energy: -31.444
flat angles P-C4'-P energy: -12.928
tors. eta vs tors. theta energy: -35.222
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: 10, replica: 1
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -386.948831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.948831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.752938 (E_RNA)
where:
Base-Base interactions energy: -257.651
where: short stacking energy: -97.419
Base-Backbone interact. energy: -0.735
local terms energy: -129.366864
where:
bonds (distance) C4'-P energy: -27.385
bonds (distance) P-C4' energy: -30.964
flat angles C4'-P-C4' energy: -33.993
flat angles P-C4'-P energy: -13.391
tors. eta vs tors. theta energy: -23.634
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: 1, replica: 7
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -557.953035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.953035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.299382 (E_RNA)
where:
Base-Base interactions energy: -400.557
where: short stacking energy: -156.483
Base-Backbone interact. energy: 0.128
local terms energy: -157.870693
where:
bonds (distance) C4'-P energy: -29.826
bonds (distance) P-C4' energy: -29.227
flat angles C4'-P-C4' energy: -37.752
flat angles P-C4'-P energy: -21.741
tors. eta vs tors. theta energy: -39.324
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -547.262615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.262615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.381094 (E_RNA)
where:
Base-Base interactions energy: -381.087
where: short stacking energy: -158.401
Base-Backbone interact. energy: -1.036
local terms energy: -165.258790
where:
bonds (distance) C4'-P energy: -33.449
bonds (distance) P-C4' energy: -32.213
flat angles C4'-P-C4' energy: -31.390
flat angles P-C4'-P energy: -25.119
tors. eta vs tors. theta energy: -43.087
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: 6
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -508.206520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.206520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.438452 (E_RNA)
where:
Base-Base interactions energy: -351.327
where: short stacking energy: -149.761
Base-Backbone interact. energy: -0.113
local terms energy: -156.998632
where:
bonds (distance) C4'-P energy: -26.924
bonds (distance) P-C4' energy: -30.592
flat angles C4'-P-C4' energy: -39.687
flat angles P-C4'-P energy: -21.778
tors. eta vs tors. theta energy: -38.018
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: 4, replica: 5
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -497.036603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.036603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.796357 (E_RNA)
where:
Base-Base interactions energy: -339.432
where: short stacking energy: -136.301
Base-Backbone interact. energy: -0.427
local terms energy: -157.938027
where:
bonds (distance) C4'-P energy: -34.639
bonds (distance) P-C4' energy: -29.698
flat angles C4'-P-C4' energy: -32.660
flat angles P-C4'-P energy: -28.237
tors. eta vs tors. theta energy: -32.705
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: 8
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -489.133946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.133946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.377800 (E_RNA)
where:
Base-Base interactions energy: -344.834
where: short stacking energy: -137.973
Base-Backbone interact. energy: -0.098
local terms energy: -144.446366
where:
bonds (distance) C4'-P energy: -28.022
bonds (distance) P-C4' energy: -30.798
flat angles C4'-P-C4' energy: -29.444
flat angles P-C4'-P energy: -20.235
tors. eta vs tors. theta energy: -35.947
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: 6, replica: 9
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -453.753035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.753035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.875129 (E_RNA)
where:
Base-Base interactions energy: -321.341
where: short stacking energy: -129.363
Base-Backbone interact. energy: 0.071
local terms energy: -132.604362
where:
bonds (distance) C4'-P energy: -30.191
bonds (distance) P-C4' energy: -30.450
flat angles C4'-P-C4' energy: -21.947
flat angles P-C4'-P energy: -12.520
tors. eta vs tors. theta energy: -37.496
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: 7, replica: 10
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -431.518227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.518227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.037878 (E_RNA)
where:
Base-Base interactions energy: -292.560
where: short stacking energy: -112.587
Base-Backbone interact. energy: 0.637
local terms energy: -140.115159
where:
bonds (distance) C4'-P energy: -29.875
bonds (distance) P-C4' energy: -33.597
flat angles C4'-P-C4' energy: -31.165
flat angles P-C4'-P energy: -22.275
tors. eta vs tors. theta energy: -23.202
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: 4
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -462.414512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.414512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.103667 (E_RNA)
where:
Base-Base interactions energy: -326.745
where: short stacking energy: -125.358
Base-Backbone interact. energy: -0.914
local terms energy: -135.444543
where:
bonds (distance) C4'-P energy: -24.667
bonds (distance) P-C4' energy: -27.572
flat angles C4'-P-C4' energy: -31.484
flat angles P-C4'-P energy: -15.375
tors. eta vs tors. theta energy: -36.346
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: 1
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -384.206031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.206031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.661460 (E_RNA)
where:
Base-Base interactions energy: -271.718
where: short stacking energy: -91.829
Base-Backbone interact. energy: -2.366
local terms energy: -110.576974
where:
bonds (distance) C4'-P energy: -21.140
bonds (distance) P-C4' energy: -27.096
flat angles C4'-P-C4' energy: -26.498
flat angles P-C4'-P energy: -23.022
tors. eta vs tors. theta energy: -12.820
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: 2
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -396.824750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.824750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.492276 (E_RNA)
where:
Base-Base interactions energy: -276.059
where: short stacking energy: -106.035
Base-Backbone interact. energy: -0.130
local terms energy: -122.303317
where:
bonds (distance) C4'-P energy: -31.476
bonds (distance) P-C4' energy: -23.880
flat angles C4'-P-C4' energy: -31.286
flat angles P-C4'-P energy: -12.628
tors. eta vs tors. theta energy: -23.033
Dist. restrs. and SS energy: 1.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -555.859959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.859959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.476442 (E_RNA)
where:
Base-Base interactions energy: -391.575
where: short stacking energy: -156.060
Base-Backbone interact. energy: -2.039
local terms energy: -162.862461
where:
bonds (distance) C4'-P energy: -35.229
bonds (distance) P-C4' energy: -31.800
flat angles C4'-P-C4' energy: -34.367
flat angles P-C4'-P energy: -20.112
tors. eta vs tors. theta energy: -41.355
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -538.483409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.483409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.605878 (E_RNA)
where:
Base-Base interactions energy: -377.726
where: short stacking energy: -151.156
Base-Backbone interact. energy: -0.407
local terms energy: -160.472844
where:
bonds (distance) C4'-P energy: -36.188
bonds (distance) P-C4' energy: -32.227
flat angles C4'-P-C4' energy: -32.674
flat angles P-C4'-P energy: -18.542
tors. eta vs tors. theta energy: -40.843
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: 6
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -509.998133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.998133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.501256 (E_RNA)
where:
Base-Base interactions energy: -348.489
where: short stacking energy: -144.212
Base-Backbone interact. energy: -1.263
local terms energy: -160.749243
where:
bonds (distance) C4'-P energy: -34.783
bonds (distance) P-C4' energy: -28.645
flat angles C4'-P-C4' energy: -35.488
flat angles P-C4'-P energy: -22.820
tors. eta vs tors. theta energy: -39.014
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: 4, replica: 5
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -484.672891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.672891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.792631 (E_RNA)
where:
Base-Base interactions energy: -334.627
where: short stacking energy: -123.393
Base-Backbone interact. energy: -0.494
local terms energy: -150.670931
where:
bonds (distance) C4'-P energy: -27.408
bonds (distance) P-C4' energy: -33.941
flat angles C4'-P-C4' energy: -32.040
flat angles P-C4'-P energy: -20.018
tors. eta vs tors. theta energy: -37.264
Dist. restrs. and SS energy: 1.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -503.394290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.394290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.179524 (E_RNA)
where:
Base-Base interactions energy: -335.962
where: short stacking energy: -144.372
Base-Backbone interact. energy: -2.166
local terms energy: -166.050694
where:
bonds (distance) C4'-P energy: -32.109
bonds (distance) P-C4' energy: -35.370
flat angles C4'-P-C4' energy: -36.278
flat angles P-C4'-P energy: -19.365
tors. eta vs tors. theta energy: -42.928
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -472.309047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.309047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.427415 (E_RNA)
where:
Base-Base interactions energy: -332.967
where: short stacking energy: -123.111
Base-Backbone interact. energy: -0.416
local terms energy: -139.044781
where:
bonds (distance) C4'-P energy: -27.860
bonds (distance) P-C4' energy: -24.564
flat angles C4'-P-C4' energy: -31.962
flat angles P-C4'-P energy: -15.752
tors. eta vs tors. theta energy: -38.907
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: 7, replica: 9
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -443.178888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.178888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.313606 (E_RNA)
where:
Base-Base interactions energy: -298.952
where: short stacking energy: -116.718
Base-Backbone interact. energy: -0.029
local terms energy: -144.332631
where:
bonds (distance) C4'-P energy: -29.248
bonds (distance) P-C4' energy: -28.275
flat angles C4'-P-C4' energy: -29.160
flat angles P-C4'-P energy: -28.260
tors. eta vs tors. theta energy: -29.389
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -396.623672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.623672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.171446 (E_RNA)
where:
Base-Base interactions energy: -272.186
where: short stacking energy: -93.338
Base-Backbone interact. energy: 3.430
local terms energy: -128.415376
where:
bonds (distance) C4'-P energy: -31.373
bonds (distance) P-C4' energy: -30.259
flat angles C4'-P-C4' energy: -29.475
flat angles P-C4'-P energy: -19.314
tors. eta vs tors. theta energy: -17.994
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -422.006011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.006011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.589804 (E_RNA)
where:
Base-Base interactions energy: -292.126
where: short stacking energy: -118.115
Base-Backbone interact. energy: 0.527
local terms energy: -130.991224
where:
bonds (distance) C4'-P energy: -31.648
bonds (distance) P-C4' energy: -26.478
flat angles C4'-P-C4' energy: -30.955
flat angles P-C4'-P energy: -11.307
tors. eta vs tors. theta energy: -30.603
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -391.338798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.338798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.902720 (E_RNA)
where:
Base-Base interactions energy: -278.446
where: short stacking energy: -96.475
Base-Backbone interact. energy: -0.270
local terms energy: -113.186732
where:
bonds (distance) C4'-P energy: -23.679
bonds (distance) P-C4' energy: -26.257
flat angles C4'-P-C4' energy: -25.271
flat angles P-C4'-P energy: -10.133
tors. eta vs tors. theta energy: -27.846
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -556.089493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.089493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.474929 (E_RNA)
where:
Base-Base interactions energy: -397.931
where: short stacking energy: -151.522
Base-Backbone interact. energy: -2.588
local terms energy: -155.956469
where:
bonds (distance) C4'-P energy: -27.478
bonds (distance) P-C4' energy: -32.563
flat angles C4'-P-C4' energy: -34.116
flat angles P-C4'-P energy: -23.995
tors. eta vs tors. theta energy: -37.805
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -528.108238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.108238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.344865 (E_RNA)
where:
Base-Base interactions energy: -373.171
where: short stacking energy: -138.499
Base-Backbone interact. energy: -0.564
local terms energy: -154.610273
where:
bonds (distance) C4'-P energy: -25.124
bonds (distance) P-C4' energy: -31.984
flat angles C4'-P-C4' energy: -37.615
flat angles P-C4'-P energy: -21.708
tors. eta vs tors. theta energy: -38.178
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: 6
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -523.028519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.028519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.365367 (E_RNA)
where:
Base-Base interactions energy: -368.275
where: short stacking energy: -148.385
Base-Backbone interact. energy: -1.269
local terms energy: -153.821522
where:
bonds (distance) C4'-P energy: -28.601
bonds (distance) P-C4' energy: -34.108
flat angles C4'-P-C4' energy: -29.791
flat angles P-C4'-P energy: -20.727
tors. eta vs tors. theta energy: -40.595
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: 5
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -493.868100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.868100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.256463 (E_RNA)
where:
Base-Base interactions energy: -338.391
where: short stacking energy: -140.497
Base-Backbone interact. energy: -1.363
local terms energy: -154.502382
where:
bonds (distance) C4'-P energy: -34.852
bonds (distance) P-C4' energy: -25.657
flat angles C4'-P-C4' energy: -28.433
flat angles P-C4'-P energy: -24.851
tors. eta vs tors. theta energy: -40.709
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: 232
Temperature: 1.100000
Total energy: -501.850901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.850901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.344055 (E_RNA)
where:
Base-Base interactions energy: -344.750
where: short stacking energy: -137.761
Base-Backbone interact. energy: -1.482
local terms energy: -156.112541
where:
bonds (distance) C4'-P energy: -30.838
bonds (distance) P-C4' energy: -29.660
flat angles C4'-P-C4' energy: -33.111
flat angles P-C4'-P energy: -20.586
tors. eta vs tors. theta energy: -41.918
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: 6, replica: 10
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -464.844778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.844778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.375832 (E_RNA)
where:
Base-Base interactions energy: -320.054
where: short stacking energy: -118.020
Base-Backbone interact. energy: -0.546
local terms energy: -144.775198
where:
bonds (distance) C4'-P energy: -30.963
bonds (distance) P-C4' energy: -34.751
flat angles C4'-P-C4' energy: -30.111
flat angles P-C4'-P energy: -20.810
tors. eta vs tors. theta energy: -28.140
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -453.492130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.492130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.696334 (E_RNA)
where:
Base-Base interactions energy: -319.990
where: short stacking energy: -127.074
Base-Backbone interact. energy: -1.065
local terms energy: -132.641389
where:
bonds (distance) C4'-P energy: -26.923
bonds (distance) P-C4' energy: -28.757
flat angles C4'-P-C4' energy: -28.355
flat angles P-C4'-P energy: -19.352
tors. eta vs tors. theta energy: -29.254
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -413.341511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.341511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.394336 (E_RNA)
where:
Base-Base interactions energy: -277.755
where: short stacking energy: -116.990
Base-Backbone interact. energy: -0.462
local terms energy: -136.177161
where:
bonds (distance) C4'-P energy: -32.046
bonds (distance) P-C4' energy: -28.508
flat angles C4'-P-C4' energy: -38.769
flat angles P-C4'-P energy: -8.227
tors. eta vs tors. theta energy: -28.627
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: 4
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -441.780650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.780650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.275455 (E_RNA)
where:
Base-Base interactions energy: -305.948
where: short stacking energy: -127.186
Base-Backbone interact. energy: 1.256
local terms energy: -137.583178
where:
bonds (distance) C4'-P energy: -32.871
bonds (distance) P-C4' energy: -27.334
flat angles C4'-P-C4' energy: -26.377
flat angles P-C4'-P energy: -21.782
tors. eta vs tors. theta energy: -29.220
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -382.189862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.189862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.588743 (E_RNA)
where:
Base-Base interactions energy: -270.563
where: short stacking energy: -109.698
Base-Backbone interact. energy: 0.409
local terms energy: -112.433957
where:
bonds (distance) C4'-P energy: -25.195
bonds (distance) P-C4' energy: -32.077
flat angles C4'-P-C4' energy: -26.124
flat angles P-C4'-P energy: -10.438
tors. eta vs tors. theta energy: -18.599
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -555.700765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.700765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.769717 (E_RNA)
where:
Base-Base interactions energy: -384.501
where: short stacking energy: -150.698
Base-Backbone interact. energy: -1.085
local terms energy: -170.183783
where:
bonds (distance) C4'-P energy: -29.476
bonds (distance) P-C4' energy: -39.623
flat angles C4'-P-C4' energy: -35.774
flat angles P-C4'-P energy: -26.571
tors. eta vs tors. theta energy: -38.740
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -538.089695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.089695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.344114 (E_RNA)
where:
Base-Base interactions energy: -370.537
where: short stacking energy: -139.029
Base-Backbone interact. energy: 1.153
local terms energy: -168.959367
where:
bonds (distance) C4'-P energy: -29.702
bonds (distance) P-C4' energy: -40.805
flat angles C4'-P-C4' energy: -38.028
flat angles P-C4'-P energy: -19.756
tors. eta vs tors. theta energy: -40.668
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -505.373569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.373569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.430080 (E_RNA)
where:
Base-Base interactions energy: -341.256
where: short stacking energy: -135.460
Base-Backbone interact. energy: 0.922
local terms energy: -165.095791
where:
bonds (distance) C4'-P energy: -35.822
bonds (distance) P-C4' energy: -33.859
flat angles C4'-P-C4' energy: -27.441
flat angles P-C4'-P energy: -25.200
tors. eta vs tors. theta energy: -42.773
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: 4, replica: 5
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -505.268372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.268372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.109706 (E_RNA)
where:
Base-Base interactions energy: -331.304
where: short stacking energy: -137.474
Base-Backbone interact. energy: -0.880
local terms energy: -173.925759
where:
bonds (distance) C4'-P energy: -32.575
bonds (distance) P-C4' energy: -38.270
flat angles C4'-P-C4' energy: -29.310
flat angles P-C4'-P energy: -27.368
tors. eta vs tors. theta energy: -46.403
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: 8
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -484.138641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.138641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.677608 (E_RNA)
where:
Base-Base interactions energy: -324.505
where: short stacking energy: -130.975
Base-Backbone interact. energy: -1.229
local terms energy: -158.943249
where:
bonds (distance) C4'-P energy: -28.415
bonds (distance) P-C4' energy: -34.749
flat angles C4'-P-C4' energy: -31.552
flat angles P-C4'-P energy: -23.262
tors. eta vs tors. theta energy: -40.966
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: 10
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -479.063141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.063141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.251466 (E_RNA)
where:
Base-Base interactions energy: -335.348
where: short stacking energy: -140.322
Base-Backbone interact. energy: -0.776
local terms energy: -143.128101
where:
bonds (distance) C4'-P energy: -27.678
bonds (distance) P-C4' energy: -27.182
flat angles C4'-P-C4' energy: -30.348
flat angles P-C4'-P energy: -26.313
tors. eta vs tors. theta energy: -31.607
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: 9
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -430.283924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.283924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.480579 (E_RNA)
where:
Base-Base interactions energy: -307.822
where: short stacking energy: -118.336
Base-Backbone interact. energy: -0.906
local terms energy: -121.752603
where:
bonds (distance) C4'-P energy: -26.002
bonds (distance) P-C4' energy: -25.971
flat angles C4'-P-C4' energy: -26.810
flat angles P-C4'-P energy: -17.645
tors. eta vs tors. theta energy: -25.325
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: 8, replica: 1
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -423.576761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.576761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.851262 (E_RNA)
where:
Base-Base interactions energy: -280.904
where: short stacking energy: -102.785
Base-Backbone interact. energy: -0.903
local terms energy: -142.043594
where:
bonds (distance) C4'-P energy: -26.110
bonds (distance) P-C4' energy: -33.551
flat angles C4'-P-C4' energy: -31.987
flat angles P-C4'-P energy: -27.285
tors. eta vs tors. theta energy: -23.111
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: 9, replica: 4
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -428.370372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.370372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.576719 (E_RNA)
where:
Base-Base interactions energy: -292.058
where: short stacking energy: -112.295
Base-Backbone interact. energy: -0.579
local terms energy: -136.939411
where:
bonds (distance) C4'-P energy: -23.861
bonds (distance) P-C4' energy: -25.871
flat angles C4'-P-C4' energy: -30.779
flat angles P-C4'-P energy: -25.082
tors. eta vs tors. theta energy: -31.347
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: 2
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -371.112237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.112237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.574142 (E_RNA)
where:
Base-Base interactions energy: -251.502
where: short stacking energy: -91.771
Base-Backbone interact. energy: -1.226
local terms energy: -118.845635
where:
bonds (distance) C4'-P energy: -27.934
bonds (distance) P-C4' energy: -26.789
flat angles C4'-P-C4' energy: -29.489
flat angles P-C4'-P energy: -17.544
tors. eta vs tors. theta energy: -17.089
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: 1, replica: 7
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -536.223747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.223747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.871569 (E_RNA)
where:
Base-Base interactions energy: -372.901
where: short stacking energy: -132.645
Base-Backbone interact. energy: -1.384
local terms energy: -162.586636
where:
bonds (distance) C4'-P energy: -28.081
bonds (distance) P-C4' energy: -33.304
flat angles C4'-P-C4' energy: -34.210
flat angles P-C4'-P energy: -28.300
tors. eta vs tors. theta energy: -38.693
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: 2, replica: 3
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -529.683176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.683176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.246502 (E_RNA)
where:
Base-Base interactions energy: -364.459
where: short stacking energy: -146.090
Base-Backbone interact. energy: -0.724
local terms energy: -165.064204
where:
bonds (distance) C4'-P energy: -32.995
bonds (distance) P-C4' energy: -28.246
flat angles C4'-P-C4' energy: -40.118
flat angles P-C4'-P energy: -26.090
tors. eta vs tors. theta energy: -37.616
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -522.558178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.558178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.053008 (E_RNA)
where:
Base-Base interactions energy: -357.269
where: short stacking energy: -155.480
Base-Backbone interact. energy: -0.514
local terms energy: -165.270662
where:
bonds (distance) C4'-P energy: -31.251
bonds (distance) P-C4' energy: -35.965
flat angles C4'-P-C4' energy: -33.182
flat angles P-C4'-P energy: -19.258
tors. eta vs tors. theta energy: -45.614
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -487.037522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.037522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.141168 (E_RNA)
where:
Base-Base interactions energy: -328.669
where: short stacking energy: -139.605
Base-Backbone interact. energy: -0.900
local terms energy: -157.572748
where:
bonds (distance) C4'-P energy: -27.541
bonds (distance) P-C4' energy: -33.728
flat angles C4'-P-C4' energy: -34.599
flat angles P-C4'-P energy: -20.075
tors. eta vs tors. theta energy: -41.630
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: 5, replica: 8
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -486.336150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.336150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.131564 (E_RNA)
where:
Base-Base interactions energy: -331.668
where: short stacking energy: -125.883
Base-Backbone interact. energy: -0.199
local terms energy: -155.263771
where:
bonds (distance) C4'-P energy: -29.669
bonds (distance) P-C4' energy: -31.612
flat angles C4'-P-C4' energy: -36.319
flat angles P-C4'-P energy: -24.232
tors. eta vs tors. theta energy: -33.433
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: 6, replica: 10
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -488.485775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.485775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.955213 (E_RNA)
where:
Base-Base interactions energy: -341.886
where: short stacking energy: -142.583
Base-Backbone interact. energy: -3.126
local terms energy: -143.943432
where:
bonds (distance) C4'-P energy: -29.881
bonds (distance) P-C4' energy: -20.444
flat angles C4'-P-C4' energy: -35.565
flat angles P-C4'-P energy: -17.402
tors. eta vs tors. theta energy: -40.653
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: 9
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -432.396813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.396813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.541242 (E_RNA)
where:
Base-Base interactions energy: -295.813
where: short stacking energy: -116.177
Base-Backbone interact. energy: -2.586
local terms energy: -134.142365
where:
bonds (distance) C4'-P energy: -28.342
bonds (distance) P-C4' energy: -28.377
flat angles C4'-P-C4' energy: -29.595
flat angles P-C4'-P energy: -22.172
tors. eta vs tors. theta energy: -25.656
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -403.417872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.417872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.167744 (E_RNA)
where:
Base-Base interactions energy: -268.596
where: short stacking energy: -107.697
Base-Backbone interact. energy: -0.677
local terms energy: -134.894670
where:
bonds (distance) C4'-P energy: -33.593
bonds (distance) P-C4' energy: -29.734
flat angles C4'-P-C4' energy: -32.638
flat angles P-C4'-P energy: -16.884
tors. eta vs tors. theta energy: -22.046
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -437.806125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.806125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.513671 (E_RNA)
where:
Base-Base interactions energy: -296.011
where: short stacking energy: -113.350
Base-Backbone interact. energy: -0.755
local terms energy: -141.747673
where:
bonds (distance) C4'-P energy: -30.121
bonds (distance) P-C4' energy: -34.076
flat angles C4'-P-C4' energy: -28.764
flat angles P-C4'-P energy: -18.004
tors. eta vs tors. theta energy: -30.783
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -389.729659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.729659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.496699 (E_RNA)
where:
Base-Base interactions energy: -266.056
where: short stacking energy: -103.500
Base-Backbone interact. energy: -1.543
local terms energy: -124.898130
where:
bonds (distance) C4'-P energy: -24.248
bonds (distance) P-C4' energy: -25.046
flat angles C4'-P-C4' energy: -33.361
flat angles P-C4'-P energy: -16.392
tors. eta vs tors. theta energy: -25.850
Dist. restrs. and SS energy: 2.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -547.758215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.758215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.813488 (E_RNA)
where:
Base-Base interactions energy: -367.504
where: short stacking energy: -150.678
Base-Backbone interact. energy: -0.926
local terms energy: -179.383305
where:
bonds (distance) C4'-P energy: -34.272
bonds (distance) P-C4' energy: -35.098
flat angles C4'-P-C4' energy: -38.098
flat angles P-C4'-P energy: -25.350
tors. eta vs tors. theta energy: -46.565
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -526.290558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.290558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.777689 (E_RNA)
where:
Base-Base interactions energy: -359.617
where: short stacking energy: -153.364
Base-Backbone interact. energy: 0.056
local terms energy: -167.217447
where:
bonds (distance) C4'-P energy: -32.062
bonds (distance) P-C4' energy: -31.209
flat angles C4'-P-C4' energy: -34.285
flat angles P-C4'-P energy: -27.250
tors. eta vs tors. theta energy: -42.411
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: 3
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -526.858685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.858685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.976501 (E_RNA)
where:
Base-Base interactions energy: -368.380
where: short stacking energy: -142.007
Base-Backbone interact. energy: -1.195
local terms energy: -157.401445
where:
bonds (distance) C4'-P energy: -30.406
bonds (distance) P-C4' energy: -35.150
flat angles C4'-P-C4' energy: -36.475
flat angles P-C4'-P energy: -18.433
tors. eta vs tors. theta energy: -36.937
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: 6
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -490.199674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.199674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.610993 (E_RNA)
where:
Base-Base interactions energy: -335.529
where: short stacking energy: -138.163
Base-Backbone interact. energy: -2.674
local terms energy: -152.407976
where:
bonds (distance) C4'-P energy: -24.983
bonds (distance) P-C4' energy: -35.641
flat angles C4'-P-C4' energy: -29.965
flat angles P-C4'-P energy: -23.117
tors. eta vs tors. theta energy: -38.702
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: 8
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -465.863148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.863148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.688918 (E_RNA)
where:
Base-Base interactions energy: -320.277
where: short stacking energy: -118.103
Base-Backbone interact. energy: -1.480
local terms energy: -144.931566
where:
bonds (distance) C4'-P energy: -25.732
bonds (distance) P-C4' energy: -31.970
flat angles C4'-P-C4' energy: -33.764
flat angles P-C4'-P energy: -16.368
tors. eta vs tors. theta energy: -37.098
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: 6, replica: 10
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -482.780939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.780939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.338787 (E_RNA)
where:
Base-Base interactions energy: -324.117
where: short stacking energy: -121.528
Base-Backbone interact. energy: -1.592
local terms energy: -157.629891
where:
bonds (distance) C4'-P energy: -26.300
bonds (distance) P-C4' energy: -32.115
flat angles C4'-P-C4' energy: -36.161
flat angles P-C4'-P energy: -24.303
tors. eta vs tors. theta energy: -38.751
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: 9
=====================================
Write number: 235
Temperature: 1.200000
Total energy: -423.813168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.813168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.483640 (E_RNA)
where:
Base-Base interactions energy: -290.748
where: short stacking energy: -107.774
Base-Backbone interact. energy: 0.815
local terms energy: -134.551071
where:
bonds (distance) C4'-P energy: -29.433
bonds (distance) P-C4' energy: -29.092
flat angles C4'-P-C4' energy: -33.592
flat angles P-C4'-P energy: -21.004
tors. eta vs tors. theta energy: -21.430
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: 8, replica: 4
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -451.989591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.989591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.752680 (E_RNA)
where:
Base-Base interactions energy: -310.166
where: short stacking energy: -127.282
Base-Backbone interact. energy: -0.180
local terms energy: -144.406409
where:
bonds (distance) C4'-P energy: -27.282
bonds (distance) P-C4' energy: -30.091
flat angles C4'-P-C4' energy: -33.543
flat angles P-C4'-P energy: -20.998
tors. eta vs tors. theta energy: -32.492
Dist. restrs. and SS energy: 2.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -401.255226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.255226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.232481 (E_RNA)
where:
Base-Base interactions energy: -265.713
where: short stacking energy: -102.870
Base-Backbone interact. energy: 2.557
local terms energy: -139.076233
where:
bonds (distance) C4'-P energy: -35.559
bonds (distance) P-C4' energy: -31.171
flat angles C4'-P-C4' energy: -28.151
flat angles P-C4'-P energy: -23.208
tors. eta vs tors. theta energy: -20.987
Dist. restrs. and SS energy: 0.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -372.804060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.804060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.685328 (E_RNA)
where:
Base-Base interactions energy: -253.349
where: short stacking energy: -84.664
Base-Backbone interact. energy: -0.965
local terms energy: -120.371225
where:
bonds (distance) C4'-P energy: -23.508
bonds (distance) P-C4' energy: -29.791
flat angles C4'-P-C4' energy: -27.058
flat angles P-C4'-P energy: -20.354
tors. eta vs tors. theta energy: -19.660
Dist. restrs. and SS energy: 1.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -557.231509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.231509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.405702 (E_RNA)
where:
Base-Base interactions energy: -377.463
where: short stacking energy: -150.853
Base-Backbone interact. energy: -0.436
local terms energy: -179.506390
where:
bonds (distance) C4'-P energy: -38.612
bonds (distance) P-C4' energy: -31.964
flat angles C4'-P-C4' energy: -40.196
flat angles P-C4'-P energy: -22.476
tors. eta vs tors. theta energy: -46.258
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: 5
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -520.136511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.136511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.960128 (E_RNA)
where:
Base-Base interactions energy: -341.996
where: short stacking energy: -145.081
Base-Backbone interact. energy: -0.417
local terms energy: -178.547913
where:
bonds (distance) C4'-P energy: -30.591
bonds (distance) P-C4' energy: -36.531
flat angles C4'-P-C4' energy: -36.813
flat angles P-C4'-P energy: -29.433
tors. eta vs tors. theta energy: -45.180
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: 3, replica: 3
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -514.491001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.491001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.592409 (E_RNA)
where:
Base-Base interactions energy: -362.068
where: short stacking energy: -138.266
Base-Backbone interact. energy: -0.671
local terms energy: -151.853690
where:
bonds (distance) C4'-P energy: -28.848
bonds (distance) P-C4' energy: -30.896
flat angles C4'-P-C4' energy: -29.775
flat angles P-C4'-P energy: -23.892
tors. eta vs tors. theta energy: -38.443
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -493.590932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.590932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.008052 (E_RNA)
where:
Base-Base interactions energy: -336.669
where: short stacking energy: -133.561
Base-Backbone interact. energy: 1.861
local terms energy: -159.200156
where:
bonds (distance) C4'-P energy: -32.165
bonds (distance) P-C4' energy: -29.900
flat angles C4'-P-C4' energy: -31.720
flat angles P-C4'-P energy: -24.788
tors. eta vs tors. theta energy: -40.627
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -467.396247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.396247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.625189 (E_RNA)
where:
Base-Base interactions energy: -319.740
where: short stacking energy: -122.641
Base-Backbone interact. energy: -1.270
local terms energy: -147.615603
where:
bonds (distance) C4'-P energy: -26.162
bonds (distance) P-C4' energy: -34.087
flat angles C4'-P-C4' energy: -29.713
flat angles P-C4'-P energy: -21.770
tors. eta vs tors. theta energy: -35.884
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: 8
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -447.020910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.020910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.749570 (E_RNA)
where:
Base-Base interactions energy: -308.873
where: short stacking energy: -106.114
Base-Backbone interact. energy: -2.216
local terms energy: -136.661300
where:
bonds (distance) C4'-P energy: -24.595
bonds (distance) P-C4' energy: -34.646
flat angles C4'-P-C4' energy: -25.081
flat angles P-C4'-P energy: -21.451
tors. eta vs tors. theta energy: -30.888
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: 7, replica: 4
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -457.660020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.660020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.700041 (E_RNA)
where:
Base-Base interactions energy: -304.111
where: short stacking energy: -118.165
Base-Backbone interact. energy: -1.360
local terms energy: -153.229488
where:
bonds (distance) C4'-P energy: -30.873
bonds (distance) P-C4' energy: -37.008
flat angles C4'-P-C4' energy: -31.632
flat angles P-C4'-P energy: -19.094
tors. eta vs tors. theta energy: -34.622
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: 8, replica: 9
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -423.865651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.865651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.582901 (E_RNA)
where:
Base-Base interactions energy: -298.583
where: short stacking energy: -119.126
Base-Backbone interact. energy: -0.596
local terms energy: -125.404013
where:
bonds (distance) C4'-P energy: -29.539
bonds (distance) P-C4' energy: -28.421
flat angles C4'-P-C4' energy: -24.461
flat angles P-C4'-P energy: -16.129
tors. eta vs tors. theta energy: -26.854
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: 1
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -416.392811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.392811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.326956 (E_RNA)
where:
Base-Base interactions energy: -277.525
where: short stacking energy: -104.112
Base-Backbone interact. energy: 0.124
local terms energy: -139.926596
where:
bonds (distance) C4'-P energy: -26.649
bonds (distance) P-C4' energy: -33.014
flat angles C4'-P-C4' energy: -26.656
flat angles P-C4'-P energy: -23.246
tors. eta vs tors. theta energy: -30.362
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: 2
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -364.167711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.167711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.791862 (E_RNA)
where:
Base-Base interactions energy: -252.753
where: short stacking energy: -86.000
Base-Backbone interact. energy: 2.613
local terms energy: -120.651698
where:
bonds (distance) C4'-P energy: -25.580
bonds (distance) P-C4' energy: -25.648
flat angles C4'-P-C4' energy: -36.635
flat angles P-C4'-P energy: -15.762
tors. eta vs tors. theta energy: -17.027
Dist. restrs. and SS energy: 6.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -547.532765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.532765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.908945 (E_RNA)
where:
Base-Base interactions energy: -368.747
where: short stacking energy: -156.336
Base-Backbone interact. energy: -2.968
local terms energy: -176.194651
where:
bonds (distance) C4'-P energy: -33.295
bonds (distance) P-C4' energy: -32.611
flat angles C4'-P-C4' energy: -37.312
flat angles P-C4'-P energy: -27.689
tors. eta vs tors. theta energy: -45.288
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: 5
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -524.792190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.792190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.033013 (E_RNA)
where:
Base-Base interactions energy: -361.853
where: short stacking energy: -159.571
Base-Backbone interact. energy: 0.441
local terms energy: -163.620671
where:
bonds (distance) C4'-P energy: -34.264
bonds (distance) P-C4' energy: -30.735
flat angles C4'-P-C4' energy: -35.547
flat angles P-C4'-P energy: -23.001
tors. eta vs tors. theta energy: -40.073
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -496.349863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.349863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.725657 (E_RNA)
where:
Base-Base interactions energy: -344.215
where: short stacking energy: -145.078
Base-Backbone interact. energy: 0.946
local terms energy: -153.457120
where:
bonds (distance) C4'-P energy: -18.976
bonds (distance) P-C4' energy: -31.686
flat angles C4'-P-C4' energy: -35.341
flat angles P-C4'-P energy: -29.222
tors. eta vs tors. theta energy: -38.232
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: 10
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -473.297093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.297093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.783497 (E_RNA)
where:
Base-Base interactions energy: -318.477
where: short stacking energy: -122.128
Base-Backbone interact. energy: -1.359
local terms energy: -153.948090
where:
bonds (distance) C4'-P energy: -32.202
bonds (distance) P-C4' energy: -30.684
flat angles C4'-P-C4' energy: -37.177
flat angles P-C4'-P energy: -16.770
tors. eta vs tors. theta energy: -37.115
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: 5, replica: 6
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -468.264095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.264095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.863857 (E_RNA)
where:
Base-Base interactions energy: -317.093
where: short stacking energy: -120.676
Base-Backbone interact. energy: 0.272
local terms energy: -152.043174
where:
bonds (distance) C4'-P energy: -28.941
bonds (distance) P-C4' energy: -30.004
flat angles C4'-P-C4' energy: -34.708
flat angles P-C4'-P energy: -21.231
tors. eta vs tors. theta energy: -37.160
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -434.248459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.248459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.314181 (E_RNA)
where:
Base-Base interactions energy: -309.848
where: short stacking energy: -119.237
Base-Backbone interact. energy: -1.005
local terms energy: -124.460479
where:
bonds (distance) C4'-P energy: -24.127
bonds (distance) P-C4' energy: -20.021
flat angles C4'-P-C4' energy: -30.880
flat angles P-C4'-P energy: -21.864
tors. eta vs tors. theta energy: -27.569
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -438.359209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.359209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.831236 (E_RNA)
where:
Base-Base interactions energy: -293.786
where: short stacking energy: -118.470
Base-Backbone interact. energy: -0.444
local terms energy: -145.601526
where:
bonds (distance) C4'-P energy: -34.190
bonds (distance) P-C4' energy: -36.137
flat angles C4'-P-C4' energy: -31.494
flat angles P-C4'-P energy: -18.418
tors. eta vs tors. theta energy: -25.362
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: 8, replica: 1
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -421.743860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.743860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.058970 (E_RNA)
where:
Base-Base interactions energy: -285.723
where: short stacking energy: -108.033
Base-Backbone interact. energy: -0.747
local terms energy: -135.589009
where:
bonds (distance) C4'-P energy: -17.230
bonds (distance) P-C4' energy: -36.799
flat angles C4'-P-C4' energy: -28.220
flat angles P-C4'-P energy: -19.960
tors. eta vs tors. theta energy: -33.380
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: 9, replica: 9
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -405.521376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.521376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.459991 (E_RNA)
where:
Base-Base interactions energy: -276.280
where: short stacking energy: -106.753
Base-Backbone interact. energy: -0.223
local terms energy: -131.957563
where:
bonds (distance) C4'-P energy: -34.406
bonds (distance) P-C4' energy: -25.055
flat angles C4'-P-C4' energy: -32.370
flat angles P-C4'-P energy: -16.164
tors. eta vs tors. theta energy: -23.963
Dist. restrs. and SS energy: 2.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -373.506929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.506929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.987271 (E_RNA)
where:
Base-Base interactions energy: -255.137
where: short stacking energy: -97.632
Base-Backbone interact. energy: -0.808
local terms energy: -120.042231
where:
bonds (distance) C4'-P energy: -31.879
bonds (distance) P-C4' energy: -23.680
flat angles C4'-P-C4' energy: -26.515
flat angles P-C4'-P energy: -16.206
tors. eta vs tors. theta energy: -21.762
Dist. restrs. and SS energy: 2.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -539.426347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.426347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.693432 (E_RNA)
where:
Base-Base interactions energy: -373.413
where: short stacking energy: -157.154
Base-Backbone interact. energy: 0.618
local terms energy: -166.898605
where:
bonds (distance) C4'-P energy: -32.225
bonds (distance) P-C4' energy: -34.848
flat angles C4'-P-C4' energy: -32.116
flat angles P-C4'-P energy: -21.539
tors. eta vs tors. theta energy: -46.171
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -534.921543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.921543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.145696 (E_RNA)
where:
Base-Base interactions energy: -367.344
where: short stacking energy: -154.180
Base-Backbone interact. energy: -0.272
local terms energy: -167.529963
where:
bonds (distance) C4'-P energy: -32.717
bonds (distance) P-C4' energy: -33.476
flat angles C4'-P-C4' energy: -37.680
flat angles P-C4'-P energy: -19.398
tors. eta vs tors. theta energy: -44.259
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: 3, replica: 3
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -500.879299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.879299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.402072 (E_RNA)
where:
Base-Base interactions energy: -339.758
where: short stacking energy: -136.428
Base-Backbone interact. energy: -0.193
local terms energy: -161.451176
where:
bonds (distance) C4'-P energy: -28.900
bonds (distance) P-C4' energy: -34.791
flat angles C4'-P-C4' energy: -30.735
flat angles P-C4'-P energy: -26.226
tors. eta vs tors. theta energy: -40.799
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -489.219563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.219563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.563151 (E_RNA)
where:
Base-Base interactions energy: -336.280
where: short stacking energy: -138.402
Base-Backbone interact. energy: -2.679
local terms energy: -150.603575
where:
bonds (distance) C4'-P energy: -30.742
bonds (distance) P-C4' energy: -30.049
flat angles C4'-P-C4' energy: -34.050
flat angles P-C4'-P energy: -24.585
tors. eta vs tors. theta energy: -31.177
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: 6
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -476.406398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.406398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.595223 (E_RNA)
where:
Base-Base interactions energy: -327.999
where: short stacking energy: -129.783
Base-Backbone interact. energy: 0.614
local terms energy: -149.210250
where:
bonds (distance) C4'-P energy: -33.099
bonds (distance) P-C4' energy: -30.301
flat angles C4'-P-C4' energy: -31.875
flat angles P-C4'-P energy: -24.914
tors. eta vs tors. theta energy: -29.020
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -465.911924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.911924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.403780 (E_RNA)
where:
Base-Base interactions energy: -332.519
where: short stacking energy: -124.749
Base-Backbone interact. energy: -0.943
local terms energy: -133.942037
where:
bonds (distance) C4'-P energy: -23.267
bonds (distance) P-C4' energy: -34.080
flat angles C4'-P-C4' energy: -30.329
flat angles P-C4'-P energy: -15.142
tors. eta vs tors. theta energy: -31.124
Dist. restrs. and SS energy: 1.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -448.505414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.505414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.727205 (E_RNA)
where:
Base-Base interactions energy: -302.657
where: short stacking energy: -125.474
Base-Backbone interact. energy: -0.536
local terms energy: -145.534620
where:
bonds (distance) C4'-P energy: -31.800
bonds (distance) P-C4' energy: -27.606
flat angles C4'-P-C4' energy: -33.731
flat angles P-C4'-P energy: -19.039
tors. eta vs tors. theta energy: -33.359
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -432.151070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.151070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.891959 (E_RNA)
where:
Base-Base interactions energy: -312.370
where: short stacking energy: -121.010
Base-Backbone interact. energy: -0.246
local terms energy: -120.275961
where:
bonds (distance) C4'-P energy: -28.895
bonds (distance) P-C4' energy: -26.091
flat angles C4'-P-C4' energy: -23.542
flat angles P-C4'-P energy: -10.013
tors. eta vs tors. theta energy: -31.735
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: 9, replica: 2
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -390.926196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.926196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.734109 (E_RNA)
where:
Base-Base interactions energy: -261.414
where: short stacking energy: -93.092
Base-Backbone interact. energy: -0.860
local terms energy: -129.460166
where:
bonds (distance) C4'-P energy: -29.632
bonds (distance) P-C4' energy: -33.442
flat angles C4'-P-C4' energy: -30.033
flat angles P-C4'-P energy: -10.480
tors. eta vs tors. theta energy: -25.873
Dist. restrs. and SS energy: 0.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -400.197015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.197015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.629575 (E_RNA)
where:
Base-Base interactions energy: -279.603
where: short stacking energy: -96.221
Base-Backbone interact. energy: -0.298
local terms energy: -120.729415
where:
bonds (distance) C4'-P energy: -28.660
bonds (distance) P-C4' energy: -27.715
flat angles C4'-P-C4' energy: -32.864
flat angles P-C4'-P energy: -11.864
tors. eta vs tors. theta energy: -19.626
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -547.735898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.735898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.451588 (E_RNA)
where:
Base-Base interactions energy: -364.112
where: short stacking energy: -152.017
Base-Backbone interact. energy: -1.087
local terms energy: -183.252668
where:
bonds (distance) C4'-P energy: -35.827
bonds (distance) P-C4' energy: -38.441
flat angles C4'-P-C4' energy: -40.395
flat angles P-C4'-P energy: -21.776
tors. eta vs tors. theta energy: -46.814
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -530.604018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.604018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.764683 (E_RNA)
where:
Base-Base interactions energy: -365.806
where: short stacking energy: -144.818
Base-Backbone interact. energy: -1.176
local terms energy: -163.783051
where:
bonds (distance) C4'-P energy: -31.801
bonds (distance) P-C4' energy: -37.495
flat angles C4'-P-C4' energy: -30.122
flat angles P-C4'-P energy: -24.916
tors. eta vs tors. theta energy: -39.448
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -508.107827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.107827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.800141 (E_RNA)
where:
Base-Base interactions energy: -345.286
where: short stacking energy: -135.298
Base-Backbone interact. energy: -0.587
local terms energy: -162.927177
where:
bonds (distance) C4'-P energy: -29.256
bonds (distance) P-C4' energy: -34.972
flat angles C4'-P-C4' energy: -29.998
flat angles P-C4'-P energy: -28.478
tors. eta vs tors. theta energy: -40.222
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: 10
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -491.431019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.431019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.011115 (E_RNA)
where:
Base-Base interactions energy: -347.044
where: short stacking energy: -134.234
Base-Backbone interact. energy: 0.309
local terms energy: -145.276513
where:
bonds (distance) C4'-P energy: -31.217
bonds (distance) P-C4' energy: -34.226
flat angles C4'-P-C4' energy: -30.497
flat angles P-C4'-P energy: -16.394
tors. eta vs tors. theta energy: -32.943
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: 5, replica: 6
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -464.982848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.982848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.146875 (E_RNA)
where:
Base-Base interactions energy: -309.864
where: short stacking energy: -125.305
Base-Backbone interact. energy: -0.130
local terms energy: -155.152953
where:
bonds (distance) C4'-P energy: -33.262
bonds (distance) P-C4' energy: -36.708
flat angles C4'-P-C4' energy: -34.307
flat angles P-C4'-P energy: -27.133
tors. eta vs tors. theta energy: -23.743
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -471.945582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.945582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.989951 (E_RNA)
where:
Base-Base interactions energy: -329.110
where: short stacking energy: -120.807
Base-Backbone interact. energy: -0.478
local terms energy: -143.401997
where:
bonds (distance) C4'-P energy: -30.237
bonds (distance) P-C4' energy: -30.712
flat angles C4'-P-C4' energy: -25.576
flat angles P-C4'-P energy: -23.179
tors. eta vs tors. theta energy: -33.698
Dist. restrs. and SS energy: 1.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -435.589690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.589690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.422724 (E_RNA)
where:
Base-Base interactions energy: -307.635
where: short stacking energy: -137.197
Base-Backbone interact. energy: -0.360
local terms energy: -130.427900
where:
bonds (distance) C4'-P energy: -24.644
bonds (distance) P-C4' energy: -26.594
flat angles C4'-P-C4' energy: -29.496
flat angles P-C4'-P energy: -14.981
tors. eta vs tors. theta energy: -34.712
Dist. restrs. and SS energy: 2.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -444.069391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.069391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.799815 (E_RNA)
where:
Base-Base interactions energy: -306.441
where: short stacking energy: -118.397
Base-Backbone interact. energy: -0.653
local terms energy: -137.705500
where:
bonds (distance) C4'-P energy: -27.589
bonds (distance) P-C4' energy: -32.056
flat angles C4'-P-C4' energy: -38.723
flat angles P-C4'-P energy: -12.307
tors. eta vs tors. theta energy: -27.030
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: 2
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -402.594012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.594012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.774642 (E_RNA)
where:
Base-Base interactions energy: -272.158
where: short stacking energy: -98.577
Base-Backbone interact. energy: -0.842
local terms energy: -129.775067
where:
bonds (distance) C4'-P energy: -26.344
bonds (distance) P-C4' energy: -33.709
flat angles C4'-P-C4' energy: -27.503
flat angles P-C4'-P energy: -20.217
tors. eta vs tors. theta energy: -22.002
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: 10, replica: 9
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -402.386718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.386718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.640771 (E_RNA)
where:
Base-Base interactions energy: -273.578
where: short stacking energy: -109.519
Base-Backbone interact. energy: -0.343
local terms energy: -128.719963
where:
bonds (distance) C4'-P energy: -28.222
bonds (distance) P-C4' energy: -23.165
flat angles C4'-P-C4' energy: -33.684
flat angles P-C4'-P energy: -16.729
tors. eta vs tors. theta energy: -26.920
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -542.316826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.316826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.369963 (E_RNA)
where:
Base-Base interactions energy: -382.924
where: short stacking energy: -159.082
Base-Backbone interact. energy: 0.885
local terms energy: -160.331827
where:
bonds (distance) C4'-P energy: -28.321
bonds (distance) P-C4' energy: -31.314
flat angles C4'-P-C4' energy: -29.895
flat angles P-C4'-P energy: -22.211
tors. eta vs tors. theta energy: -48.590
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -526.194356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.194356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.498308 (E_RNA)
where:
Base-Base interactions energy: -363.398
where: short stacking energy: -146.224
Base-Backbone interact. energy: -0.333
local terms energy: -162.767380
where:
bonds (distance) C4'-P energy: -31.304
bonds (distance) P-C4' energy: -36.857
flat angles C4'-P-C4' energy: -37.469
flat angles P-C4'-P energy: -20.041
tors. eta vs tors. theta energy: -37.096
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -517.621243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.621243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.407521 (E_RNA)
where:
Base-Base interactions energy: -355.489
where: short stacking energy: -152.377
Base-Backbone interact. energy: 1.378
local terms energy: -164.296222
where:
bonds (distance) C4'-P energy: -33.369
bonds (distance) P-C4' energy: -34.641
flat angles C4'-P-C4' energy: -34.736
flat angles P-C4'-P energy: -16.132
tors. eta vs tors. theta energy: -45.419
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: 10
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -482.798075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.798075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.844168 (E_RNA)
where:
Base-Base interactions energy: -327.808
where: short stacking energy: -131.047
Base-Backbone interact. energy: -0.364
local terms energy: -154.673013
where:
bonds (distance) C4'-P energy: -30.214
bonds (distance) P-C4' energy: -31.835
flat angles C4'-P-C4' energy: -36.601
flat angles P-C4'-P energy: -21.299
tors. eta vs tors. theta energy: -34.723
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -493.876399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.876399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.207033 (E_RNA)
where:
Base-Base interactions energy: -359.104
where: short stacking energy: -146.712
Base-Backbone interact. energy: -0.002
local terms energy: -135.100640
where:
bonds (distance) C4'-P energy: -26.438
bonds (distance) P-C4' energy: -25.447
flat angles C4'-P-C4' energy: -25.398
flat angles P-C4'-P energy: -16.344
tors. eta vs tors. theta energy: -41.475
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -450.865452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.865452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.147028 (E_RNA)
where:
Base-Base interactions energy: -311.977
where: short stacking energy: -114.312
Base-Backbone interact. energy: -2.310
local terms energy: -136.860488
where:
bonds (distance) C4'-P energy: -27.639
bonds (distance) P-C4' energy: -27.136
flat angles C4'-P-C4' energy: -36.332
flat angles P-C4'-P energy: -20.609
tors. eta vs tors. theta energy: -25.145
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: 7, replica: 8
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -457.602180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.602180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.606865 (E_RNA)
where:
Base-Base interactions energy: -317.047
where: short stacking energy: -131.549
Base-Backbone interact. energy: -0.103
local terms energy: -141.456573
where:
bonds (distance) C4'-P energy: -27.546
bonds (distance) P-C4' energy: -30.624
flat angles C4'-P-C4' energy: -33.517
flat angles P-C4'-P energy: -18.029
tors. eta vs tors. theta energy: -31.740
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: 1
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -427.421269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.421269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.737351 (E_RNA)
where:
Base-Base interactions energy: -288.593
where: short stacking energy: -113.443
Base-Backbone interact. energy: -1.213
local terms energy: -138.930904
where:
bonds (distance) C4'-P energy: -25.986
bonds (distance) P-C4' energy: -28.381
flat angles C4'-P-C4' energy: -38.248
flat angles P-C4'-P energy: -16.921
tors. eta vs tors. theta energy: -29.395
Dist. restrs. and SS energy: 1.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -407.909406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.909406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.054581 (E_RNA)
where:
Base-Base interactions energy: -279.274
where: short stacking energy: -102.570
Base-Backbone interact. energy: -0.578
local terms energy: -128.202195
where:
bonds (distance) C4'-P energy: -27.576
bonds (distance) P-C4' energy: -34.102
flat angles C4'-P-C4' energy: -26.038
flat angles P-C4'-P energy: -19.092
tors. eta vs tors. theta energy: -21.395
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: 10, replica: 2
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -394.391530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.391530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.772197 (E_RNA)
where:
Base-Base interactions energy: -286.085
where: short stacking energy: -114.380
Base-Backbone interact. energy: -0.527
local terms energy: -108.160561
where:
bonds (distance) C4'-P energy: -19.010
bonds (distance) P-C4' energy: -24.292
flat angles C4'-P-C4' energy: -19.286
flat angles P-C4'-P energy: -20.569
tors. eta vs tors. theta energy: -25.004
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: 1, replica: 5
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -545.793338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.793338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.403422 (E_RNA)
where:
Base-Base interactions energy: -377.359
where: short stacking energy: -159.223
Base-Backbone interact. energy: -0.678
local terms energy: -168.366733
where:
bonds (distance) C4'-P energy: -29.780
bonds (distance) P-C4' energy: -31.312
flat angles C4'-P-C4' energy: -37.440
flat angles P-C4'-P energy: -24.370
tors. eta vs tors. theta energy: -45.465
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -510.598506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.598506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.787742 (E_RNA)
where:
Base-Base interactions energy: -351.223
where: short stacking energy: -136.352
Base-Backbone interact. energy: -1.558
local terms energy: -158.006544
where:
bonds (distance) C4'-P energy: -28.439
bonds (distance) P-C4' energy: -31.405
flat angles C4'-P-C4' energy: -37.177
flat angles P-C4'-P energy: -26.020
tors. eta vs tors. theta energy: -34.964
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -513.964331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.964331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.272932 (E_RNA)
where:
Base-Base interactions energy: -352.329
where: short stacking energy: -147.254
Base-Backbone interact. energy: -0.149
local terms energy: -161.794941
where:
bonds (distance) C4'-P energy: -30.147
bonds (distance) P-C4' energy: -27.299
flat angles C4'-P-C4' energy: -32.576
flat angles P-C4'-P energy: -28.366
tors. eta vs tors. theta energy: -43.408
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: 6
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -492.847335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.847335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.133530 (E_RNA)
where:
Base-Base interactions energy: -335.714
where: short stacking energy: -136.720
Base-Backbone interact. energy: -0.437
local terms energy: -157.982455
where:
bonds (distance) C4'-P energy: -28.335
bonds (distance) P-C4' energy: -31.850
flat angles C4'-P-C4' energy: -33.718
flat angles P-C4'-P energy: -25.835
tors. eta vs tors. theta energy: -38.244
Dist. restrs. and SS energy: 1.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -466.284818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.284818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.465958 (E_RNA)
where:
Base-Base interactions energy: -323.578
where: short stacking energy: -123.822
Base-Backbone interact. energy: -0.023
local terms energy: -142.864615
where:
bonds (distance) C4'-P energy: -31.540
bonds (distance) P-C4' energy: -31.392
flat angles C4'-P-C4' energy: -29.689
flat angles P-C4'-P energy: -21.428
tors. eta vs tors. theta energy: -28.815
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -442.971055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.971055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.024880 (E_RNA)
where:
Base-Base interactions energy: -298.424
where: short stacking energy: -119.135
Base-Backbone interact. energy: -0.204
local terms energy: -144.396927
where:
bonds (distance) C4'-P energy: -32.426
bonds (distance) P-C4' energy: -30.231
flat angles C4'-P-C4' energy: -32.418
flat angles P-C4'-P energy: -23.867
tors. eta vs tors. theta energy: -25.455
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: 7, replica: 8
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -437.746479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.746479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.726626 (E_RNA)
where:
Base-Base interactions energy: -306.974
where: short stacking energy: -122.873
Base-Backbone interact. energy: 2.209
local terms energy: -134.962009
where:
bonds (distance) C4'-P energy: -32.768
bonds (distance) P-C4' energy: -21.092
flat angles C4'-P-C4' energy: -30.488
flat angles P-C4'-P energy: -15.482
tors. eta vs tors. theta energy: -35.131
Dist. restrs. and SS energy: 1.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -410.606358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.606358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.395306 (E_RNA)
where:
Base-Base interactions energy: -288.301
where: short stacking energy: -100.874
Base-Backbone interact. energy: -0.948
local terms energy: -122.145590
where:
bonds (distance) C4'-P energy: -30.044
bonds (distance) P-C4' energy: -21.038
flat angles C4'-P-C4' energy: -31.383
flat angles P-C4'-P energy: -17.813
tors. eta vs tors. theta energy: -21.868
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: 1
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -402.949690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.949690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.307773 (E_RNA)
where:
Base-Base interactions energy: -281.913
where: short stacking energy: -101.456
Base-Backbone interact. energy: -1.832
local terms energy: -119.563004
where:
bonds (distance) C4'-P energy: -27.010
bonds (distance) P-C4' energy: -25.474
flat angles C4'-P-C4' energy: -29.287
flat angles P-C4'-P energy: -14.167
tors. eta vs tors. theta energy: -23.625
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -394.475390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.475390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.973902 (E_RNA)
where:
Base-Base interactions energy: -275.721
where: short stacking energy: -99.597
Base-Backbone interact. energy: -0.072
local terms energy: -119.181039
where:
bonds (distance) C4'-P energy: -24.143
bonds (distance) P-C4' energy: -24.321
flat angles C4'-P-C4' energy: -29.776
flat angles P-C4'-P energy: -16.259
tors. eta vs tors. theta energy: -24.683
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: 1, replica: 5
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -546.485303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.485303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.845147 (E_RNA)
where:
Base-Base interactions energy: -379.291
where: short stacking energy: -164.441
Base-Backbone interact. energy: 0.029
local terms energy: -167.583369
where:
bonds (distance) C4'-P energy: -33.021
bonds (distance) P-C4' energy: -29.063
flat angles C4'-P-C4' energy: -36.067
flat angles P-C4'-P energy: -22.685
tors. eta vs tors. theta energy: -46.747
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -550.254932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.254932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.688591 (E_RNA)
where:
Base-Base interactions energy: -381.483
where: short stacking energy: -148.444
Base-Backbone interact. energy: -1.453
local terms energy: -167.751928
where:
bonds (distance) C4'-P energy: -37.468
bonds (distance) P-C4' energy: -34.062
flat angles C4'-P-C4' energy: -28.503
flat angles P-C4'-P energy: -21.535
tors. eta vs tors. theta energy: -46.183
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -492.113839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.113839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.175233 (E_RNA)
where:
Base-Base interactions energy: -339.507
where: short stacking energy: -121.973
Base-Backbone interact. energy: -0.781
local terms energy: -151.887837
where:
bonds (distance) C4'-P energy: -33.011
bonds (distance) P-C4' energy: -26.560
flat angles C4'-P-C4' energy: -35.216
flat angles P-C4'-P energy: -20.020
tors. eta vs tors. theta energy: -37.080
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -499.501761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.501761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.909485 (E_RNA)
where:
Base-Base interactions energy: -340.234
where: short stacking energy: -131.051
Base-Backbone interact. energy: -0.786
local terms energy: -158.889468
where:
bonds (distance) C4'-P energy: -33.381
bonds (distance) P-C4' energy: -34.685
flat angles C4'-P-C4' energy: -33.457
flat angles P-C4'-P energy: -21.301
tors. eta vs tors. theta energy: -36.066
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -472.036750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.036750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.107773 (E_RNA)
where:
Base-Base interactions energy: -321.501
where: short stacking energy: -133.484
Base-Backbone interact. energy: -0.667
local terms energy: -150.939496
where:
bonds (distance) C4'-P energy: -30.520
bonds (distance) P-C4' energy: -31.337
flat angles C4'-P-C4' energy: -34.940
flat angles P-C4'-P energy: -13.158
tors. eta vs tors. theta energy: -40.984
Dist. restrs. and SS energy: 1.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -456.807682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.807682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.956100 (E_RNA)
where:
Base-Base interactions energy: -317.587
where: short stacking energy: -122.826
Base-Backbone interact. energy: -0.466
local terms energy: -138.903232
where:
bonds (distance) C4'-P energy: -29.177
bonds (distance) P-C4' energy: -33.207
flat angles C4'-P-C4' energy: -30.893
flat angles P-C4'-P energy: -17.759
tors. eta vs tors. theta energy: -27.867
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: 7, replica: 9
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -441.991642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.991642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.843659 (E_RNA)
where:
Base-Base interactions energy: -306.669
where: short stacking energy: -107.476
Base-Backbone interact. energy: 0.772
local terms energy: -136.946367
where:
bonds (distance) C4'-P energy: -33.270
bonds (distance) P-C4' energy: -30.752
flat angles C4'-P-C4' energy: -24.168
flat angles P-C4'-P energy: -22.223
tors. eta vs tors. theta energy: -26.534
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -432.867630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.867630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.519340 (E_RNA)
where:
Base-Base interactions energy: -304.745
where: short stacking energy: -118.060
Base-Backbone interact. energy: -1.470
local terms energy: -127.304276
where:
bonds (distance) C4'-P energy: -22.903
bonds (distance) P-C4' energy: -32.067
flat angles C4'-P-C4' energy: -26.585
flat angles P-C4'-P energy: -13.771
tors. eta vs tors. theta energy: -31.977
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -411.369342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.369342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.334713 (E_RNA)
where:
Base-Base interactions energy: -285.581
where: short stacking energy: -113.750
Base-Backbone interact. energy: -0.984
local terms energy: -125.769187
where:
bonds (distance) C4'-P energy: -26.098
bonds (distance) P-C4' energy: -29.343
flat angles C4'-P-C4' energy: -29.520
flat angles P-C4'-P energy: -15.188
tors. eta vs tors. theta energy: -25.620
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: 10, replica: 2
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -409.656014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.656014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.900617 (E_RNA)
where:
Base-Base interactions energy: -273.394
where: short stacking energy: -105.527
Base-Backbone interact. energy: -0.367
local terms energy: -136.139600
where:
bonds (distance) C4'-P energy: -26.530
bonds (distance) P-C4' energy: -33.188
flat angles C4'-P-C4' energy: -27.911
flat angles P-C4'-P energy: -18.960
tors. eta vs tors. theta energy: -29.551
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -555.377439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.377439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.464008 (E_RNA)
where:
Base-Base interactions energy: -380.900
where: short stacking energy: -154.865
Base-Backbone interact. energy: -0.314
local terms energy: -174.250111
where:
bonds (distance) C4'-P energy: -39.182
bonds (distance) P-C4' energy: -32.011
flat angles C4'-P-C4' energy: -34.619
flat angles P-C4'-P energy: -22.898
tors. eta vs tors. theta energy: -45.540
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -549.306458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.306458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.537767 (E_RNA)
where:
Base-Base interactions energy: -375.103
where: short stacking energy: -143.227
Base-Backbone interact. energy: -1.199
local terms energy: -173.235727
where:
bonds (distance) C4'-P energy: -34.275
bonds (distance) P-C4' energy: -33.931
flat angles C4'-P-C4' energy: -36.094
flat angles P-C4'-P energy: -23.256
tors. eta vs tors. theta energy: -45.681
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: 6
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -520.621432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.621432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.742924 (E_RNA)
where:
Base-Base interactions energy: -354.746
where: short stacking energy: -147.723
Base-Backbone interact. energy: -1.781
local terms energy: -165.215980
where:
bonds (distance) C4'-P energy: -36.066
bonds (distance) P-C4' energy: -30.935
flat angles C4'-P-C4' energy: -32.035
flat angles P-C4'-P energy: -19.969
tors. eta vs tors. theta energy: -46.212
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: 4, replica: 7
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -503.799165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.799165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.255053 (E_RNA)
where:
Base-Base interactions energy: -357.985
where: short stacking energy: -136.904
Base-Backbone interact. energy: -0.868
local terms energy: -145.402259
where:
bonds (distance) C4'-P energy: -33.197
bonds (distance) P-C4' energy: -27.004
flat angles C4'-P-C4' energy: -30.647
flat angles P-C4'-P energy: -22.402
tors. eta vs tors. theta energy: -32.152
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: 10
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -467.361460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.361460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.649149 (E_RNA)
where:
Base-Base interactions energy: -321.160
where: short stacking energy: -133.178
Base-Backbone interact. energy: -0.465
local terms energy: -146.023788
where:
bonds (distance) C4'-P energy: -33.436
bonds (distance) P-C4' energy: -32.167
flat angles C4'-P-C4' energy: -30.185
flat angles P-C4'-P energy: -17.307
tors. eta vs tors. theta energy: -32.928
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: 243
Temperature: 1.150000
Total energy: -477.194140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.194140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.317603 (E_RNA)
where:
Base-Base interactions energy: -328.501
where: short stacking energy: -137.555
Base-Backbone interact. energy: 0.700
local terms energy: -149.516708
where:
bonds (distance) C4'-P energy: -24.219
bonds (distance) P-C4' energy: -30.613
flat angles C4'-P-C4' energy: -30.456
flat angles P-C4'-P energy: -22.882
tors. eta vs tors. theta energy: -41.346
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: 7, replica: 9
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -447.472038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.472038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.100220 (E_RNA)
where:
Base-Base interactions energy: -303.918
where: short stacking energy: -117.331
Base-Backbone interact. energy: 0.007
local terms energy: -144.188987
where:
bonds (distance) C4'-P energy: -23.865
bonds (distance) P-C4' energy: -31.221
flat angles C4'-P-C4' energy: -36.165
flat angles P-C4'-P energy: -18.097
tors. eta vs tors. theta energy: -34.842
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -435.514338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.514338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.087798 (E_RNA)
where:
Base-Base interactions energy: -299.434
where: short stacking energy: -125.000
Base-Backbone interact. energy: -0.844
local terms energy: -135.808967
where:
bonds (distance) C4'-P energy: -29.566
bonds (distance) P-C4' energy: -22.701
flat angles C4'-P-C4' energy: -26.501
flat angles P-C4'-P energy: -21.452
tors. eta vs tors. theta energy: -35.590
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: 9, replica: 1
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -420.448091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.448091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.429547 (E_RNA)
where:
Base-Base interactions energy: -283.090
where: short stacking energy: -108.590
Base-Backbone interact. energy: -1.923
local terms energy: -138.416205
where:
bonds (distance) C4'-P energy: -34.638
bonds (distance) P-C4' energy: -30.269
flat angles C4'-P-C4' energy: -24.526
flat angles P-C4'-P energy: -17.127
tors. eta vs tors. theta energy: -31.856
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: 10, replica: 2
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -424.267745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.267745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.707714 (E_RNA)
where:
Base-Base interactions energy: -298.543
where: short stacking energy: -121.839
Base-Backbone interact. energy: -1.601
local terms energy: -125.564391
where:
bonds (distance) C4'-P energy: -26.735
bonds (distance) P-C4' energy: -28.507
flat angles C4'-P-C4' energy: -26.850
flat angles P-C4'-P energy: -12.753
tors. eta vs tors. theta energy: -30.719
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: 1, replica: 5
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -537.321557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.321557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.825663 (E_RNA)
where:
Base-Base interactions energy: -375.487
where: short stacking energy: -157.370
Base-Backbone interact. energy: -0.208
local terms energy: -162.129686
where:
bonds (distance) C4'-P energy: -27.755
bonds (distance) P-C4' energy: -29.318
flat angles C4'-P-C4' energy: -34.208
flat angles P-C4'-P energy: -25.766
tors. eta vs tors. theta energy: -45.082
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: 2, replica: 3
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -538.791534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.791534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.058022 (E_RNA)
where:
Base-Base interactions energy: -379.915
where: short stacking energy: -149.684
Base-Backbone interact. energy: 1.019
local terms energy: -160.161997
where:
bonds (distance) C4'-P energy: -28.047
bonds (distance) P-C4' energy: -27.162
flat angles C4'-P-C4' energy: -38.285
flat angles P-C4'-P energy: -20.704
tors. eta vs tors. theta energy: -45.964
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: 7
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -533.706927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.706927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.061621 (E_RNA)
where:
Base-Base interactions energy: -383.274
where: short stacking energy: -140.737
Base-Backbone interact. energy: -0.430
local terms energy: -150.357399
where:
bonds (distance) C4'-P energy: -29.391
bonds (distance) P-C4' energy: -27.990
flat angles C4'-P-C4' energy: -31.489
flat angles P-C4'-P energy: -21.825
tors. eta vs tors. theta energy: -39.663
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: 6
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -512.612782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.612782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.072517 (E_RNA)
where:
Base-Base interactions energy: -345.660
where: short stacking energy: -142.650
Base-Backbone interact. energy: -0.410
local terms energy: -167.002981
where:
bonds (distance) C4'-P energy: -33.043
bonds (distance) P-C4' energy: -31.311
flat angles C4'-P-C4' energy: -32.044
flat angles P-C4'-P energy: -22.696
tors. eta vs tors. theta energy: -47.909
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: 10
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -489.518912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.518912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.230371 (E_RNA)
where:
Base-Base interactions energy: -341.072
where: short stacking energy: -130.666
Base-Backbone interact. energy: 0.586
local terms energy: -149.743822
where:
bonds (distance) C4'-P energy: -28.021
bonds (distance) P-C4' energy: -33.013
flat angles C4'-P-C4' energy: -35.322
flat angles P-C4'-P energy: -14.427
tors. eta vs tors. theta energy: -38.961
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: 4
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -458.242614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.242614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.540133 (E_RNA)
where:
Base-Base interactions energy: -327.277
where: short stacking energy: -122.695
Base-Backbone interact. energy: -0.957
local terms energy: -130.306592
where:
bonds (distance) C4'-P energy: -26.541
bonds (distance) P-C4' energy: -26.167
flat angles C4'-P-C4' energy: -24.346
flat angles P-C4'-P energy: -17.712
tors. eta vs tors. theta energy: -35.542
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -456.876810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.876810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.323100 (E_RNA)
where:
Base-Base interactions energy: -319.335
where: short stacking energy: -125.262
Base-Backbone interact. energy: -0.972
local terms energy: -137.015562
where:
bonds (distance) C4'-P energy: -25.769
bonds (distance) P-C4' energy: -25.283
flat angles C4'-P-C4' energy: -33.989
flat angles P-C4'-P energy: -21.696
tors. eta vs tors. theta energy: -30.278
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -457.285976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.285976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.579646 (E_RNA)
where:
Base-Base interactions energy: -328.873
where: short stacking energy: -119.313
Base-Backbone interact. energy: -0.544
local terms energy: -128.162580
where:
bonds (distance) C4'-P energy: -24.253
bonds (distance) P-C4' energy: -29.508
flat angles C4'-P-C4' energy: -24.946
flat angles P-C4'-P energy: -16.064
tors. eta vs tors. theta energy: -33.392
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -403.629190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.629190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.110550 (E_RNA)
where:
Base-Base interactions energy: -267.398
where: short stacking energy: -109.649
Base-Backbone interact. energy: -1.985
local terms energy: -137.727687
where:
bonds (distance) C4'-P energy: -17.438
bonds (distance) P-C4' energy: -36.539
flat angles C4'-P-C4' energy: -28.819
flat angles P-C4'-P energy: -26.235
tors. eta vs tors. theta energy: -28.697
Dist. restrs. and SS energy: 3.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -396.699801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.699801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.991202 (E_RNA)
where:
Base-Base interactions energy: -273.910
where: short stacking energy: -97.311
Base-Backbone interact. energy: -1.340
local terms energy: -121.741223
where:
bonds (distance) C4'-P energy: -25.456
bonds (distance) P-C4' energy: -33.853
flat angles C4'-P-C4' energy: -27.265
flat angles P-C4'-P energy: -15.299
tors. eta vs tors. theta energy: -19.869
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: 1, replica: 5
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -541.400560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.400560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.463321 (E_RNA)
where:
Base-Base interactions energy: -356.615
where: short stacking energy: -142.196
Base-Backbone interact. energy: -1.440
local terms energy: -183.407402
where:
bonds (distance) C4'-P energy: -40.752
bonds (distance) P-C4' energy: -33.983
flat angles C4'-P-C4' energy: -35.950
flat angles P-C4'-P energy: -27.482
tors. eta vs tors. theta energy: -45.241
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: 2, replica: 7
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -549.977853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.977853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.710061 (E_RNA)
where:
Base-Base interactions energy: -382.516
where: short stacking energy: -157.568
Base-Backbone interact. energy: 1.278
local terms energy: -169.471375
where:
bonds (distance) C4'-P energy: -32.211
bonds (distance) P-C4' energy: -37.112
flat angles C4'-P-C4' energy: -39.210
flat angles P-C4'-P energy: -20.673
tors. eta vs tors. theta energy: -40.266
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: 3
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -534.010254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.010254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.210845 (E_RNA)
where:
Base-Base interactions energy: -367.718
where: short stacking energy: -146.772
Base-Backbone interact. energy: -0.886
local terms energy: -166.607214
where:
bonds (distance) C4'-P energy: -31.599
bonds (distance) P-C4' energy: -36.278
flat angles C4'-P-C4' energy: -38.445
flat angles P-C4'-P energy: -19.103
tors. eta vs tors. theta energy: -41.183
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: 4, replica: 6
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -506.048535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.048535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.772269 (E_RNA)
where:
Base-Base interactions energy: -347.003
where: short stacking energy: -148.745
Base-Backbone interact. energy: -0.813
local terms energy: -158.956510
where:
bonds (distance) C4'-P energy: -33.999
bonds (distance) P-C4' energy: -33.552
flat angles C4'-P-C4' energy: -31.803
flat angles P-C4'-P energy: -16.949
tors. eta vs tors. theta energy: -42.653
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: 10
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -485.885769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.885769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.073920 (E_RNA)
where:
Base-Base interactions energy: -327.652
where: short stacking energy: -135.663
Base-Backbone interact. energy: -0.621
local terms energy: -157.800613
where:
bonds (distance) C4'-P energy: -32.792
bonds (distance) P-C4' energy: -33.747
flat angles C4'-P-C4' energy: -35.292
flat angles P-C4'-P energy: -23.065
tors. eta vs tors. theta energy: -32.904
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -454.846423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.846423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.875137 (E_RNA)
where:
Base-Base interactions energy: -310.026
where: short stacking energy: -122.796
Base-Backbone interact. energy: -0.780
local terms energy: -146.068591
where:
bonds (distance) C4'-P energy: -32.816
bonds (distance) P-C4' energy: -29.579
flat angles C4'-P-C4' energy: -25.260
flat angles P-C4'-P energy: -22.569
tors. eta vs tors. theta energy: -35.844
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: 7, replica: 8
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -429.608763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.608763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.211875 (E_RNA)
where:
Base-Base interactions energy: -311.096
where: short stacking energy: -107.917
Base-Backbone interact. energy: 4.061
local terms energy: -123.177078
where:
bonds (distance) C4'-P energy: -31.057
bonds (distance) P-C4' energy: -24.534
flat angles C4'-P-C4' energy: -32.736
flat angles P-C4'-P energy: -15.476
tors. eta vs tors. theta energy: -19.374
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -425.968459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.968459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.638570 (E_RNA)
where:
Base-Base interactions energy: -303.781
where: short stacking energy: -114.721
Base-Backbone interact. energy: 0.675
local terms energy: -123.532260
where:
bonds (distance) C4'-P energy: -23.754
bonds (distance) P-C4' energy: -24.782
flat angles C4'-P-C4' energy: -25.349
flat angles P-C4'-P energy: -19.356
tors. eta vs tors. theta energy: -30.292
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: 1
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -413.607332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.607332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.780800 (E_RNA)
where:
Base-Base interactions energy: -279.918
where: short stacking energy: -111.205
Base-Backbone interact. energy: -0.802
local terms energy: -134.060636
where:
bonds (distance) C4'-P energy: -25.677
bonds (distance) P-C4' energy: -24.922
flat angles C4'-P-C4' energy: -34.179
flat angles P-C4'-P energy: -23.926
tors. eta vs tors. theta energy: -25.357
Dist. restrs. and SS energy: 1.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -395.836542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.836542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.315495 (E_RNA)
where:
Base-Base interactions energy: -267.862
where: short stacking energy: -95.298
Base-Backbone interact. energy: -1.304
local terms energy: -127.149440
where:
bonds (distance) C4'-P energy: -29.684
bonds (distance) P-C4' energy: -31.858
flat angles C4'-P-C4' energy: -29.631
flat angles P-C4'-P energy: -13.543
tors. eta vs tors. theta energy: -22.434
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -561.676301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.676301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.415635 (E_RNA)
where:
Base-Base interactions energy: -402.478
where: short stacking energy: -158.712
Base-Backbone interact. energy: -0.497
local terms energy: -159.440451
where:
bonds (distance) C4'-P energy: -31.199
bonds (distance) P-C4' energy: -23.389
flat angles C4'-P-C4' energy: -38.182
flat angles P-C4'-P energy: -24.043
tors. eta vs tors. theta energy: -42.627
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: 2, replica: 5
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -525.685452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.685452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.034378 (E_RNA)
where:
Base-Base interactions energy: -362.265
where: short stacking energy: -158.239
Base-Backbone interact. energy: 2.696
local terms energy: -166.464772
where:
bonds (distance) C4'-P energy: -30.757
bonds (distance) P-C4' energy: -28.896
flat angles C4'-P-C4' energy: -42.139
flat angles P-C4'-P energy: -22.141
tors. eta vs tors. theta energy: -42.532
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: 246
Temperature: 1.000000
Total energy: -536.436337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.436337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.815393 (E_RNA)
where:
Base-Base interactions energy: -375.614
where: short stacking energy: -143.973
Base-Backbone interact. energy: -0.348
local terms energy: -160.853292
where:
bonds (distance) C4'-P energy: -32.808
bonds (distance) P-C4' energy: -37.342
flat angles C4'-P-C4' energy: -30.860
flat angles P-C4'-P energy: -20.792
tors. eta vs tors. theta energy: -39.052
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: 6
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -494.119384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.119384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.396464 (E_RNA)
where:
Base-Base interactions energy: -346.420
where: short stacking energy: -143.107
Base-Backbone interact. energy: 1.712
local terms energy: -149.688255
where:
bonds (distance) C4'-P energy: -30.711
bonds (distance) P-C4' energy: -20.897
flat angles C4'-P-C4' energy: -33.703
flat angles P-C4'-P energy: -22.162
tors. eta vs tors. theta energy: -42.215
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: 4
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -473.449905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.449905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.888911 (E_RNA)
where:
Base-Base interactions energy: -322.125
where: short stacking energy: -122.781
Base-Backbone interact. energy: -0.768
local terms energy: -150.996072
where:
bonds (distance) C4'-P energy: -35.008
bonds (distance) P-C4' energy: -32.576
flat angles C4'-P-C4' energy: -32.569
flat angles P-C4'-P energy: -16.854
tors. eta vs tors. theta energy: -33.989
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -472.596999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.596999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.424674 (E_RNA)
where:
Base-Base interactions energy: -333.738
where: short stacking energy: -122.841
Base-Backbone interact. energy: -0.207
local terms energy: -139.479277
where:
bonds (distance) C4'-P energy: -29.267
bonds (distance) P-C4' energy: -33.990
flat angles C4'-P-C4' energy: -29.411
flat angles P-C4'-P energy: -14.717
tors. eta vs tors. theta energy: -32.094
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: 7, replica: 9
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -428.915862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.915862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.367692 (E_RNA)
where:
Base-Base interactions energy: -305.325
where: short stacking energy: -110.286
Base-Backbone interact. energy: 0.315
local terms energy: -124.357980
where:
bonds (distance) C4'-P energy: -21.835
bonds (distance) P-C4' energy: -29.216
flat angles C4'-P-C4' energy: -26.257
flat angles P-C4'-P energy: -22.710
tors. eta vs tors. theta energy: -24.339
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: 8
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -423.259472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.259472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.515441 (E_RNA)
where:
Base-Base interactions energy: -292.288
where: short stacking energy: -112.152
Base-Backbone interact. energy: 0.796
local terms energy: -132.022798
where:
bonds (distance) C4'-P energy: -22.781
bonds (distance) P-C4' energy: -25.800
flat angles C4'-P-C4' energy: -37.008
flat angles P-C4'-P energy: -22.172
tors. eta vs tors. theta energy: -24.261
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -426.312972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.312972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.155437 (E_RNA)
where:
Base-Base interactions energy: -294.671
where: short stacking energy: -108.722
Base-Backbone interact. energy: -0.160
local terms energy: -132.324623
where:
bonds (distance) C4'-P energy: -23.375
bonds (distance) P-C4' energy: -35.219
flat angles C4'-P-C4' energy: -29.993
flat angles P-C4'-P energy: -13.526
tors. eta vs tors. theta energy: -30.211
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: 1
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -362.680539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.680539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.359157 (E_RNA)
where:
Base-Base interactions energy: -251.150
where: short stacking energy: -90.071
Base-Backbone interact. energy: 0.604
local terms energy: -112.813275
where:
bonds (distance) C4'-P energy: -24.660
bonds (distance) P-C4' energy: -32.129
flat angles C4'-P-C4' energy: -23.999
flat angles P-C4'-P energy: -16.933
tors. eta vs tors. theta energy: -15.092
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -559.804008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.804008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.012542 (E_RNA)
where:
Base-Base interactions energy: -399.483
where: short stacking energy: -151.332
Base-Backbone interact. energy: -0.262
local terms energy: -160.267674
where:
bonds (distance) C4'-P energy: -35.104
bonds (distance) P-C4' energy: -39.585
flat angles C4'-P-C4' energy: -27.944
flat angles P-C4'-P energy: -16.372
tors. eta vs tors. theta energy: -41.263
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: 247
Temperature: 0.950000
Total energy: -527.175374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.175374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.876705 (E_RNA)
where:
Base-Base interactions energy: -357.132
where: short stacking energy: -151.187
Base-Backbone interact. energy: -1.130
local terms energy: -169.614619
where:
bonds (distance) C4'-P energy: -31.793
bonds (distance) P-C4' energy: -33.002
flat angles C4'-P-C4' energy: -39.022
flat angles P-C4'-P energy: -22.983
tors. eta vs tors. theta energy: -42.814
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: 3
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -522.203119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.203119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.384377 (E_RNA)
where:
Base-Base interactions energy: -360.255
where: short stacking energy: -144.301
Base-Backbone interact. energy: 2.545
local terms energy: -164.673947
where:
bonds (distance) C4'-P energy: -31.837
bonds (distance) P-C4' energy: -37.164
flat angles C4'-P-C4' energy: -33.405
flat angles P-C4'-P energy: -25.089
tors. eta vs tors. theta energy: -37.179
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: 4, replica: 6
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -506.903560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.903560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.185585 (E_RNA)
where:
Base-Base interactions energy: -346.926
where: short stacking energy: -136.107
Base-Backbone interact. energy: -0.810
local terms energy: -160.448795
where:
bonds (distance) C4'-P energy: -30.542
bonds (distance) P-C4' energy: -36.611
flat angles C4'-P-C4' energy: -34.054
flat angles P-C4'-P energy: -20.530
tors. eta vs tors. theta energy: -38.712
Dist. restrs. and SS energy: 1.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -485.714493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.714493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.678272 (E_RNA)
where:
Base-Base interactions energy: -327.699
where: short stacking energy: -130.305
Base-Backbone interact. energy: -1.495
local terms energy: -157.483966
where:
bonds (distance) C4'-P energy: -30.134
bonds (distance) P-C4' energy: -34.188
flat angles C4'-P-C4' energy: -37.017
flat angles P-C4'-P energy: -20.090
tors. eta vs tors. theta energy: -36.056
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: 6, replica: 10
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -473.507439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.507439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.905783 (E_RNA)
where:
Base-Base interactions energy: -334.080
where: short stacking energy: -136.707
Base-Backbone interact. energy: -2.173
local terms energy: -137.652895
where:
bonds (distance) C4'-P energy: -30.906
bonds (distance) P-C4' energy: -24.369
flat angles C4'-P-C4' energy: -32.247
flat angles P-C4'-P energy: -17.148
tors. eta vs tors. theta energy: -32.983
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -456.492674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.492674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.591854 (E_RNA)
where:
Base-Base interactions energy: -320.829
where: short stacking energy: -126.353
Base-Backbone interact. energy: -0.976
local terms energy: -134.786818
where:
bonds (distance) C4'-P energy: -25.527
bonds (distance) P-C4' energy: -34.252
flat angles C4'-P-C4' energy: -26.410
flat angles P-C4'-P energy: -19.168
tors. eta vs tors. theta energy: -29.430
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: 8, replica: 2
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -433.796162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.796162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.054022 (E_RNA)
where:
Base-Base interactions energy: -310.594
where: short stacking energy: -114.598
Base-Backbone interact. energy: -0.501
local terms energy: -122.958371
where:
bonds (distance) C4'-P energy: -23.662
bonds (distance) P-C4' energy: -28.787
flat angles C4'-P-C4' energy: -21.988
flat angles P-C4'-P energy: -18.300
tors. eta vs tors. theta energy: -30.222
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: 9, replica: 8
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -418.304199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.304199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.998677 (E_RNA)
where:
Base-Base interactions energy: -281.593
where: short stacking energy: -112.723
Base-Backbone interact. energy: -1.160
local terms energy: -136.245306
where:
bonds (distance) C4'-P energy: -24.150
bonds (distance) P-C4' energy: -31.670
flat angles C4'-P-C4' energy: -26.386
flat angles P-C4'-P energy: -23.565
tors. eta vs tors. theta energy: -30.475
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: 10, replica: 1
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -353.230199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.230199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.693882 (E_RNA)
where:
Base-Base interactions energy: -236.352
where: short stacking energy: -92.206
Base-Backbone interact. energy: -1.330
local terms energy: -121.011321
where:
bonds (distance) C4'-P energy: -27.910
bonds (distance) P-C4' energy: -26.038
flat angles C4'-P-C4' energy: -32.067
flat angles P-C4'-P energy: -15.828
tors. eta vs tors. theta energy: -19.168
Dist. restrs. and SS energy: 5.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -556.451992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.451992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.097066 (E_RNA)
where:
Base-Base interactions energy: -393.395
where: short stacking energy: -148.938
Base-Backbone interact. energy: -1.471
local terms energy: -162.231143
where:
bonds (distance) C4'-P energy: -37.004
bonds (distance) P-C4' energy: -33.900
flat angles C4'-P-C4' energy: -37.764
flat angles P-C4'-P energy: -16.905
tors. eta vs tors. theta energy: -36.658
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: 5
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -523.688717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.688717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.071252 (E_RNA)
where:
Base-Base interactions energy: -356.016
where: short stacking energy: -152.535
Base-Backbone interact. energy: -0.993
local terms energy: -167.062158
where:
bonds (distance) C4'-P energy: -25.236
bonds (distance) P-C4' energy: -36.257
flat angles C4'-P-C4' energy: -41.580
flat angles P-C4'-P energy: -23.943
tors. eta vs tors. theta energy: -40.046
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: 3
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -528.314454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.314454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.126724 (E_RNA)
where:
Base-Base interactions energy: -371.864
where: short stacking energy: -146.800
Base-Backbone interact. energy: -0.115
local terms energy: -157.147324
where:
bonds (distance) C4'-P energy: -31.658
bonds (distance) P-C4' energy: -25.322
flat angles C4'-P-C4' energy: -32.855
flat angles P-C4'-P energy: -23.234
tors. eta vs tors. theta energy: -44.079
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -500.046348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.046348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.251361 (E_RNA)
where:
Base-Base interactions energy: -341.762
where: short stacking energy: -140.713
Base-Backbone interact. energy: 0.038
local terms energy: -159.526761
where:
bonds (distance) C4'-P energy: -30.759
bonds (distance) P-C4' energy: -26.744
flat angles C4'-P-C4' energy: -37.283
flat angles P-C4'-P energy: -21.480
tors. eta vs tors. theta energy: -43.262
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: 5, replica: 10
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -488.706510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.706510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.021779 (E_RNA)
where:
Base-Base interactions energy: -338.785
where: short stacking energy: -122.651
Base-Backbone interact. energy: -0.187
local terms energy: -150.050179
where:
bonds (distance) C4'-P energy: -29.632
bonds (distance) P-C4' energy: -33.790
flat angles C4'-P-C4' energy: -30.500
flat angles P-C4'-P energy: -21.515
tors. eta vs tors. theta energy: -34.614
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -474.620621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.620621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.133017 (E_RNA)
where:
Base-Base interactions energy: -320.064
where: short stacking energy: -134.594
Base-Backbone interact. energy: -1.482
local terms energy: -153.586901
where:
bonds (distance) C4'-P energy: -27.144
bonds (distance) P-C4' energy: -31.040
flat angles C4'-P-C4' energy: -31.200
flat angles P-C4'-P energy: -20.881
tors. eta vs tors. theta energy: -43.322
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -439.834672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.834672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.073009 (E_RNA)
where:
Base-Base interactions energy: -303.473
where: short stacking energy: -111.024
Base-Backbone interact. energy: -0.523
local terms energy: -136.076473
where:
bonds (distance) C4'-P energy: -23.706
bonds (distance) P-C4' energy: -33.452
flat angles C4'-P-C4' energy: -28.791
flat angles P-C4'-P energy: -22.948
tors. eta vs tors. theta energy: -27.179
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: 9
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -448.832145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.832145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.900949 (E_RNA)
where:
Base-Base interactions energy: -302.997
where: short stacking energy: -124.644
Base-Backbone interact. energy: 1.986
local terms energy: -147.890099
where:
bonds (distance) C4'-P energy: -31.699
bonds (distance) P-C4' energy: -31.552
flat angles C4'-P-C4' energy: -34.203
flat angles P-C4'-P energy: -18.281
tors. eta vs tors. theta energy: -32.155
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -412.105410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.105410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.810723 (E_RNA)
where:
Base-Base interactions energy: -284.443
where: short stacking energy: -115.983
Base-Backbone interact. energy: 0.041
local terms energy: -128.408495
where:
bonds (distance) C4'-P energy: -20.774
bonds (distance) P-C4' energy: -25.825
flat angles C4'-P-C4' energy: -30.137
flat angles P-C4'-P energy: -14.381
tors. eta vs tors. theta energy: -37.292
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: 1
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -356.366471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.366471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.156042 (E_RNA)
where:
Base-Base interactions energy: -250.678
where: short stacking energy: -106.230
Base-Backbone interact. energy: -1.069
local terms energy: -111.408593
where:
bonds (distance) C4'-P energy: -21.974
bonds (distance) P-C4' energy: -23.379
flat angles C4'-P-C4' energy: -29.444
flat angles P-C4'-P energy: -19.554
tors. eta vs tors. theta energy: -17.057
Dist. restrs. and SS energy: 6.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -555.969504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.969504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.330581 (E_RNA)
where:
Base-Base interactions energy: -397.087
where: short stacking energy: -151.451
Base-Backbone interact. energy: 1.343
local terms energy: -160.586384
where:
bonds (distance) C4'-P energy: -40.006
bonds (distance) P-C4' energy: -31.609
flat angles C4'-P-C4' energy: -34.489
flat angles P-C4'-P energy: -17.858
tors. eta vs tors. theta energy: -36.624
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: 3
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -523.223177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.223177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.852496 (E_RNA)
where:
Base-Base interactions energy: -358.433
where: short stacking energy: -149.700
Base-Backbone interact. energy: -0.732
local terms energy: -164.687842
where:
bonds (distance) C4'-P energy: -34.410
bonds (distance) P-C4' energy: -32.194
flat angles C4'-P-C4' energy: -34.360
flat angles P-C4'-P energy: -19.170
tors. eta vs tors. theta energy: -44.555
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: 5
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -526.523304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.523304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.188434 (E_RNA)
where:
Base-Base interactions energy: -362.555
where: short stacking energy: -143.555
Base-Backbone interact. energy: -1.382
local terms energy: -163.250942
where:
bonds (distance) C4'-P energy: -37.098
bonds (distance) P-C4' energy: -27.160
flat angles C4'-P-C4' energy: -32.177
flat angles P-C4'-P energy: -26.235
tors. eta vs tors. theta energy: -40.580
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -508.875772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.875772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.139893 (E_RNA)
where:
Base-Base interactions energy: -338.378
where: short stacking energy: -146.090
Base-Backbone interact. energy: -1.411
local terms energy: -169.350718
where:
bonds (distance) C4'-P energy: -37.689
bonds (distance) P-C4' energy: -28.751
flat angles C4'-P-C4' energy: -39.174
flat angles P-C4'-P energy: -21.830
tors. eta vs tors. theta energy: -41.908
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -487.830396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.830396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.903308 (E_RNA)
where:
Base-Base interactions energy: -337.869
where: short stacking energy: -145.721
Base-Backbone interact. energy: -0.846
local terms energy: -149.188423
where:
bonds (distance) C4'-P energy: -25.286
bonds (distance) P-C4' energy: -27.244
flat angles C4'-P-C4' energy: -32.425
flat angles P-C4'-P energy: -22.732
tors. eta vs tors. theta energy: -41.502
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -474.619714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.619714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.057385 (E_RNA)
where:
Base-Base interactions energy: -319.623
where: short stacking energy: -126.088
Base-Backbone interact. energy: 0.340
local terms energy: -155.774336
where:
bonds (distance) C4'-P energy: -28.450
bonds (distance) P-C4' energy: -28.557
flat angles C4'-P-C4' energy: -36.565
flat angles P-C4'-P energy: -22.615
tors. eta vs tors. theta energy: -39.587
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: 2
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -437.322686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.322686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.035268 (E_RNA)
where:
Base-Base interactions energy: -299.198
where: short stacking energy: -126.286
Base-Backbone interact. energy: 1.609
local terms energy: -142.446024
where:
bonds (distance) C4'-P energy: -24.139
bonds (distance) P-C4' energy: -34.546
flat angles C4'-P-C4' energy: -29.458
flat angles P-C4'-P energy: -15.789
tors. eta vs tors. theta energy: -38.515
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: 8, replica: 9
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -433.889969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.889969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.215621 (E_RNA)
where:
Base-Base interactions energy: -305.457
where: short stacking energy: -110.035
Base-Backbone interact. energy: -0.332
local terms energy: -128.426758
where:
bonds (distance) C4'-P energy: -28.989
bonds (distance) P-C4' energy: -35.768
flat angles C4'-P-C4' energy: -27.298
flat angles P-C4'-P energy: -7.426
tors. eta vs tors. theta energy: -28.946
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -413.340874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.340874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.733465 (E_RNA)
where:
Base-Base interactions energy: -278.013
where: short stacking energy: -107.998
Base-Backbone interact. energy: -0.502
local terms energy: -135.218675
where:
bonds (distance) C4'-P energy: -21.983
bonds (distance) P-C4' energy: -32.385
flat angles C4'-P-C4' energy: -30.298
flat angles P-C4'-P energy: -15.789
tors. eta vs tors. theta energy: -34.764
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -324.992486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.992486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.764641 (E_RNA)
where:
Base-Base interactions energy: -226.257
where: short stacking energy: -83.259
Base-Backbone interact. energy: -0.013
local terms energy: -108.494806
where:
bonds (distance) C4'-P energy: -31.576
bonds (distance) P-C4' energy: -31.781
flat angles C4'-P-C4' energy: -17.383
flat angles P-C4'-P energy: -14.623
tors. eta vs tors. theta energy: -13.132
Dist. restrs. and SS energy: 9.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -564.878329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.878329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.591371 (E_RNA)
where:
Base-Base interactions energy: -393.284
where: short stacking energy: -149.364
Base-Backbone interact. energy: -0.341
local terms energy: -171.967169
where:
bonds (distance) C4'-P energy: -35.498
bonds (distance) P-C4' energy: -29.132
flat angles C4'-P-C4' energy: -39.363
flat angles P-C4'-P energy: -28.774
tors. eta vs tors. theta energy: -39.200
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: 2, replica: 3
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -537.206330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.206330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.353119 (E_RNA)
where:
Base-Base interactions energy: -367.958
where: short stacking energy: -155.113
Base-Backbone interact. energy: -0.966
local terms energy: -168.429076
where:
bonds (distance) C4'-P energy: -33.505
bonds (distance) P-C4' energy: -32.615
flat angles C4'-P-C4' energy: -36.393
flat angles P-C4'-P energy: -26.497
tors. eta vs tors. theta energy: -39.419
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: 3, replica: 6
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -508.400047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.400047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.057289 (E_RNA)
where:
Base-Base interactions energy: -346.569
where: short stacking energy: -136.964
Base-Backbone interact. energy: -1.265
local terms energy: -161.222463
where:
bonds (distance) C4'-P energy: -31.524
bonds (distance) P-C4' energy: -37.549
flat angles C4'-P-C4' energy: -27.528
flat angles P-C4'-P energy: -18.272
tors. eta vs tors. theta energy: -46.350
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -506.524850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.524850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.012012 (E_RNA)
where:
Base-Base interactions energy: -339.410
where: short stacking energy: -133.055
Base-Backbone interact. energy: -0.684
local terms energy: -166.918264
where:
bonds (distance) C4'-P energy: -37.285
bonds (distance) P-C4' energy: -31.437
flat angles C4'-P-C4' energy: -33.522
flat angles P-C4'-P energy: -23.481
tors. eta vs tors. theta energy: -41.192
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: 5, replica: 4
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -485.577588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.577588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.313325 (E_RNA)
where:
Base-Base interactions energy: -326.551
where: short stacking energy: -143.124
Base-Backbone interact. energy: 1.399
local terms energy: -161.160711
where:
bonds (distance) C4'-P energy: -31.317
bonds (distance) P-C4' energy: -33.122
flat angles C4'-P-C4' energy: -35.539
flat angles P-C4'-P energy: -21.144
tors. eta vs tors. theta energy: -40.038
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -464.387641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.387641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.539296 (E_RNA)
where:
Base-Base interactions energy: -324.942
where: short stacking energy: -137.749
Base-Backbone interact. energy: -1.249
local terms energy: -138.348242
where:
bonds (distance) C4'-P energy: -21.856
bonds (distance) P-C4' energy: -30.340
flat angles C4'-P-C4' energy: -29.258
flat angles P-C4'-P energy: -24.268
tors. eta vs tors. theta energy: -32.627
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: 7, replica: 9
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -465.632138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.632138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.868715 (E_RNA)
where:
Base-Base interactions energy: -321.753
where: short stacking energy: -118.464
Base-Backbone interact. energy: 1.004
local terms energy: -145.120560
where:
bonds (distance) C4'-P energy: -31.530
bonds (distance) P-C4' energy: -34.417
flat angles C4'-P-C4' energy: -25.722
flat angles P-C4'-P energy: -20.170
tors. eta vs tors. theta energy: -33.282
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -440.766265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.766265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.257036 (E_RNA)
where:
Base-Base interactions energy: -296.647
where: short stacking energy: -116.444
Base-Backbone interact. energy: -0.158
local terms energy: -145.451984
where:
bonds (distance) C4'-P energy: -30.658
bonds (distance) P-C4' energy: -33.340
flat angles C4'-P-C4' energy: -30.231
flat angles P-C4'-P energy: -20.245
tors. eta vs tors. theta energy: -30.979
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: 9, replica: 8
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -419.512128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.512128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.676683 (E_RNA)
where:
Base-Base interactions energy: -276.076
where: short stacking energy: -108.842
Base-Backbone interact. energy: -0.954
local terms energy: -143.647197
where:
bonds (distance) C4'-P energy: -28.363
bonds (distance) P-C4' energy: -24.696
flat angles C4'-P-C4' energy: -33.249
flat angles P-C4'-P energy: -27.538
tors. eta vs tors. theta energy: -29.801
Dist. restrs. and SS energy: 1.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -334.402742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.402742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.795508 (E_RNA)
where:
Base-Base interactions energy: -234.773
where: short stacking energy: -78.339
Base-Backbone interact. energy: 4.127
local terms energy: -114.150026
where:
bonds (distance) C4'-P energy: -28.825
bonds (distance) P-C4' energy: -35.473
flat angles C4'-P-C4' energy: -22.616
flat angles P-C4'-P energy: -16.084
tors. eta vs tors. theta energy: -11.151
Dist. restrs. and SS energy: 10.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -552.489982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.489982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.016719 (E_RNA)
where:
Base-Base interactions energy: -381.783
where: short stacking energy: -146.671
Base-Backbone interact. energy: -1.584
local terms energy: -169.650179
where:
bonds (distance) C4'-P energy: -30.551
bonds (distance) P-C4' energy: -33.507
flat angles C4'-P-C4' energy: -35.319
flat angles P-C4'-P energy: -30.520
tors. eta vs tors. theta energy: -39.753
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: 6
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -527.583504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.583504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.212332 (E_RNA)
where:
Base-Base interactions energy: -358.238
where: short stacking energy: -153.413
Base-Backbone interact. energy: -0.558
local terms energy: -169.416255
where:
bonds (distance) C4'-P energy: -37.148
bonds (distance) P-C4' energy: -32.952
flat angles C4'-P-C4' energy: -31.998
flat angles P-C4'-P energy: -25.269
tors. eta vs tors. theta energy: -42.049
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: 3
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -514.766835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.766835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.167532 (E_RNA)
where:
Base-Base interactions energy: -359.598
where: short stacking energy: -140.084
Base-Backbone interact. energy: -0.580
local terms energy: -154.989259
where:
bonds (distance) C4'-P energy: -30.451
bonds (distance) P-C4' energy: -29.928
flat angles C4'-P-C4' energy: -36.317
flat angles P-C4'-P energy: -20.943
tors. eta vs tors. theta energy: -37.349
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -489.155691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.155691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.310198 (E_RNA)
where:
Base-Base interactions energy: -339.456
where: short stacking energy: -128.082
Base-Backbone interact. energy: -1.354
local terms energy: -148.499915
where:
bonds (distance) C4'-P energy: -34.802
bonds (distance) P-C4' energy: -29.235
flat angles C4'-P-C4' energy: -28.458
flat angles P-C4'-P energy: -19.369
tors. eta vs tors. theta energy: -36.637
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: 5, replica: 5
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -466.221789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.221789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.349869 (E_RNA)
where:
Base-Base interactions energy: -307.882
where: short stacking energy: -119.588
Base-Backbone interact. energy: 0.776
local terms energy: -159.244077
where:
bonds (distance) C4'-P energy: -30.104
bonds (distance) P-C4' energy: -37.827
flat angles C4'-P-C4' energy: -37.724
flat angles P-C4'-P energy: -18.852
tors. eta vs tors. theta energy: -34.736
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -476.476611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.476611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.621525 (E_RNA)
where:
Base-Base interactions energy: -319.803
where: short stacking energy: -110.062
Base-Backbone interact. energy: 0.886
local terms energy: -157.704096
where:
bonds (distance) C4'-P energy: -33.047
bonds (distance) P-C4' energy: -31.510
flat angles C4'-P-C4' energy: -30.545
flat angles P-C4'-P energy: -25.809
tors. eta vs tors. theta energy: -36.793
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -477.317676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.317676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.664060 (E_RNA)
where:
Base-Base interactions energy: -330.167
where: short stacking energy: -120.694
Base-Backbone interact. energy: -0.711
local terms energy: -146.786346
where:
bonds (distance) C4'-P energy: -29.176
bonds (distance) P-C4' energy: -26.423
flat angles C4'-P-C4' energy: -35.580
flat angles P-C4'-P energy: -19.401
tors. eta vs tors. theta energy: -36.206
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: 8
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -429.438553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.438553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.854969 (E_RNA)
where:
Base-Base interactions energy: -309.238
where: short stacking energy: -121.156
Base-Backbone interact. energy: -0.356
local terms energy: -120.261325
where:
bonds (distance) C4'-P energy: -28.762
bonds (distance) P-C4' energy: -21.715
flat angles C4'-P-C4' energy: -28.711
flat angles P-C4'-P energy: -14.850
tors. eta vs tors. theta energy: -26.223
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: 2
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -442.582896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.582896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.124594 (E_RNA)
where:
Base-Base interactions energy: -306.658
where: short stacking energy: -120.272
Base-Backbone interact. energy: 0.055
local terms energy: -136.521263
where:
bonds (distance) C4'-P energy: -25.394
bonds (distance) P-C4' energy: -28.833
flat angles C4'-P-C4' energy: -30.706
flat angles P-C4'-P energy: -15.271
tors. eta vs tors. theta energy: -36.316
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: 1
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -351.921265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.921265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.831905 (E_RNA)
where:
Base-Base interactions energy: -233.650
where: short stacking energy: -89.555
Base-Backbone interact. energy: -1.575
local terms energy: -118.607339
where:
bonds (distance) C4'-P energy: -24.050
bonds (distance) P-C4' energy: -27.445
flat angles C4'-P-C4' energy: -31.832
flat angles P-C4'-P energy: -13.194
tors. eta vs tors. theta energy: -22.086
Dist. restrs. and SS energy: 1.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -565.769111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.769111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.964867 (E_RNA)
where:
Base-Base interactions energy: -409.766
where: short stacking energy: -150.651
Base-Backbone interact. energy: -0.823
local terms energy: -155.375024
where:
bonds (distance) C4'-P energy: -31.180
bonds (distance) P-C4' energy: -31.618
flat angles C4'-P-C4' energy: -33.912
flat angles P-C4'-P energy: -14.441
tors. eta vs tors. theta energy: -44.225
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: 6
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -525.655198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.655198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.936573 (E_RNA)
where:
Base-Base interactions energy: -352.163
where: short stacking energy: -141.101
Base-Backbone interact. energy: -0.262
local terms energy: -173.511430
where:
bonds (distance) C4'-P energy: -35.115
bonds (distance) P-C4' energy: -33.958
flat angles C4'-P-C4' energy: -35.600
flat angles P-C4'-P energy: -28.132
tors. eta vs tors. theta energy: -40.707
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -516.578386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.578386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.096487 (E_RNA)
where:
Base-Base interactions energy: -348.754
where: short stacking energy: -152.344
Base-Backbone interact. energy: 2.470
local terms energy: -170.812311
where:
bonds (distance) C4'-P energy: -32.981
bonds (distance) P-C4' energy: -37.728
flat angles C4'-P-C4' energy: -33.598
flat angles P-C4'-P energy: -22.701
tors. eta vs tors. theta energy: -43.804
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -500.988591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.988591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.589078 (E_RNA)
where:
Base-Base interactions energy: -344.306
where: short stacking energy: -140.715
Base-Backbone interact. energy: -0.149
local terms energy: -157.134298
where:
bonds (distance) C4'-P energy: -36.312
bonds (distance) P-C4' energy: -29.599
flat angles C4'-P-C4' energy: -33.277
flat angles P-C4'-P energy: -14.822
tors. eta vs tors. theta energy: -43.124
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: 252
Temperature: 1.100000
Total energy: -478.928352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.928352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.045128 (E_RNA)
where:
Base-Base interactions energy: -339.557
where: short stacking energy: -134.337
Base-Backbone interact. energy: 0.993
local terms energy: -140.481724
where:
bonds (distance) C4'-P energy: -30.234
bonds (distance) P-C4' energy: -31.222
flat angles C4'-P-C4' energy: -28.195
flat angles P-C4'-P energy: -17.365
tors. eta vs tors. theta energy: -33.467
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: 6, replica: 5
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -476.937508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.937508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.401181 (E_RNA)
where:
Base-Base interactions energy: -326.181
where: short stacking energy: -136.626
Base-Backbone interact. energy: -0.364
local terms energy: -150.855463
where:
bonds (distance) C4'-P energy: -36.539
bonds (distance) P-C4' energy: -28.568
flat angles C4'-P-C4' energy: -33.440
flat angles P-C4'-P energy: -18.444
tors. eta vs tors. theta energy: -33.864
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: 7, replica: 10
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -471.372555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.372555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.798610 (E_RNA)
where:
Base-Base interactions energy: -332.780
where: short stacking energy: -133.541
Base-Backbone interact. energy: -0.867
local terms energy: -138.151844
where:
bonds (distance) C4'-P energy: -25.411
bonds (distance) P-C4' energy: -27.516
flat angles C4'-P-C4' energy: -27.563
flat angles P-C4'-P energy: -16.875
tors. eta vs tors. theta energy: -40.787
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: 252
Temperature: 1.250000
Total energy: -431.770146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.770146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.556760 (E_RNA)
where:
Base-Base interactions energy: -283.337
where: short stacking energy: -107.234
Base-Backbone interact. energy: -2.112
local terms energy: -147.107889
where:
bonds (distance) C4'-P energy: -33.607
bonds (distance) P-C4' energy: -31.878
flat angles C4'-P-C4' energy: -34.871
flat angles P-C4'-P energy: -15.912
tors. eta vs tors. theta energy: -30.840
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -411.765219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.765219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.851482 (E_RNA)
where:
Base-Base interactions energy: -291.012
where: short stacking energy: -112.563
Base-Backbone interact. energy: 1.866
local terms energy: -123.705330
where:
bonds (distance) C4'-P energy: -27.955
bonds (distance) P-C4' energy: -23.586
flat angles C4'-P-C4' energy: -26.858
flat angles P-C4'-P energy: -15.019
tors. eta vs tors. theta energy: -30.287
Dist. restrs. and SS energy: 1.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -349.990763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.990763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.324310 (E_RNA)
where:
Base-Base interactions energy: -238.185
where: short stacking energy: -82.674
Base-Backbone interact. energy: 0.719
local terms energy: -115.859135
where:
bonds (distance) C4'-P energy: -27.465
bonds (distance) P-C4' energy: -21.812
flat angles C4'-P-C4' energy: -24.521
flat angles P-C4'-P energy: -16.451
tors. eta vs tors. theta energy: -25.610
Dist. restrs. and SS energy: 3.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -548.301454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.301454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.909500 (E_RNA)
where:
Base-Base interactions energy: -372.420
where: short stacking energy: -150.820
Base-Backbone interact. energy: -0.276
local terms energy: -176.214041
where:
bonds (distance) C4'-P energy: -34.894
bonds (distance) P-C4' energy: -33.552
flat angles C4'-P-C4' energy: -39.774
flat angles P-C4'-P energy: -23.913
tors. eta vs tors. theta energy: -44.081
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: 2, replica: 3
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -521.667977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.667977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.945984 (E_RNA)
where:
Base-Base interactions energy: -358.782
where: short stacking energy: -149.597
Base-Backbone interact. energy: -0.757
local terms energy: -162.407099
where:
bonds (distance) C4'-P energy: -29.575
bonds (distance) P-C4' energy: -32.552
flat angles C4'-P-C4' energy: -35.206
flat angles P-C4'-P energy: -25.453
tors. eta vs tors. theta energy: -39.620
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: 3, replica: 6
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -512.605257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.605257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.952882 (E_RNA)
where:
Base-Base interactions energy: -342.854
where: short stacking energy: -137.228
Base-Backbone interact. energy: -0.585
local terms energy: -169.514754
where:
bonds (distance) C4'-P energy: -32.931
bonds (distance) P-C4' energy: -36.484
flat angles C4'-P-C4' energy: -34.975
flat angles P-C4'-P energy: -23.190
tors. eta vs tors. theta energy: -41.936
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: 4, replica: 4
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -504.567436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.567436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.690106 (E_RNA)
where:
Base-Base interactions energy: -347.718
where: short stacking energy: -143.839
Base-Backbone interact. energy: -0.530
local terms energy: -156.441734
where:
bonds (distance) C4'-P energy: -30.795
bonds (distance) P-C4' energy: -32.006
flat angles C4'-P-C4' energy: -33.065
flat angles P-C4'-P energy: -20.939
tors. eta vs tors. theta energy: -39.637
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -471.133392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.133392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.209495 (E_RNA)
where:
Base-Base interactions energy: -329.990
where: short stacking energy: -125.907
Base-Backbone interact. energy: -0.620
local terms energy: -140.599170
where:
bonds (distance) C4'-P energy: -26.658
bonds (distance) P-C4' energy: -32.667
flat angles C4'-P-C4' energy: -30.067
flat angles P-C4'-P energy: -18.759
tors. eta vs tors. theta energy: -32.448
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -492.960415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.960415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.236785 (E_RNA)
where:
Base-Base interactions energy: -342.091
where: short stacking energy: -136.178
Base-Backbone interact. energy: -0.386
local terms energy: -150.760194
where:
bonds (distance) C4'-P energy: -35.179
bonds (distance) P-C4' energy: -29.889
flat angles C4'-P-C4' energy: -34.158
flat angles P-C4'-P energy: -16.031
tors. eta vs tors. theta energy: -35.502
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: 7, replica: 5
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -434.285869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.285869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.928472 (E_RNA)
where:
Base-Base interactions energy: -306.408
where: short stacking energy: -130.286
Base-Backbone interact. energy: 3.599
local terms energy: -132.119097
where:
bonds (distance) C4'-P energy: -24.810
bonds (distance) P-C4' energy: -27.474
flat angles C4'-P-C4' energy: -30.735
flat angles P-C4'-P energy: -21.149
tors. eta vs tors. theta energy: -27.952
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: 8
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -440.595807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.595807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.867953 (E_RNA)
where:
Base-Base interactions energy: -306.149
where: short stacking energy: -120.230
Base-Backbone interact. energy: 0.411
local terms energy: -135.129582
where:
bonds (distance) C4'-P energy: -31.118
bonds (distance) P-C4' energy: -29.869
flat angles C4'-P-C4' energy: -27.290
flat angles P-C4'-P energy: -15.088
tors. eta vs tors. theta energy: -31.765
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -405.000768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.000768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.530913 (E_RNA)
where:
Base-Base interactions energy: -277.415
where: short stacking energy: -107.289
Base-Backbone interact. energy: -0.487
local terms energy: -127.629442
where:
bonds (distance) C4'-P energy: -24.337
bonds (distance) P-C4' energy: -33.097
flat angles C4'-P-C4' energy: -26.743
flat angles P-C4'-P energy: -14.071
tors. eta vs tors. theta energy: -29.381
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: 10, replica: 1
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -352.459955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.459955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.640076 (E_RNA)
where:
Base-Base interactions energy: -235.169
where: short stacking energy: -84.076
Base-Backbone interact. energy: -0.288
local terms energy: -118.183090
where:
bonds (distance) C4'-P energy: -28.116
bonds (distance) P-C4' energy: -26.777
flat angles C4'-P-C4' energy: -22.405
flat angles P-C4'-P energy: -14.756
tors. eta vs tors. theta energy: -26.129
Dist. restrs. and SS energy: 1.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -558.578562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.578562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.977000 (E_RNA)
where:
Base-Base interactions energy: -388.558
where: short stacking energy: -156.701
Base-Backbone interact. energy: -1.260
local terms energy: -169.158092
where:
bonds (distance) C4'-P energy: -35.261
bonds (distance) P-C4' energy: -35.112
flat angles C4'-P-C4' energy: -35.203
flat angles P-C4'-P energy: -28.151
tors. eta vs tors. theta energy: -35.431
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: 3
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -530.362985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.362985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.728334 (E_RNA)
where:
Base-Base interactions energy: -362.130
where: short stacking energy: -151.379
Base-Backbone interact. energy: -0.530
local terms energy: -168.068283
where:
bonds (distance) C4'-P energy: -35.564
bonds (distance) P-C4' energy: -25.992
flat angles C4'-P-C4' energy: -42.482
flat angles P-C4'-P energy: -22.138
tors. eta vs tors. theta energy: -41.892
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -504.642216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.642216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.056461 (E_RNA)
where:
Base-Base interactions energy: -340.768
where: short stacking energy: -142.907
Base-Backbone interact. energy: -0.858
local terms energy: -163.429903
where:
bonds (distance) C4'-P energy: -32.091
bonds (distance) P-C4' energy: -30.401
flat angles C4'-P-C4' energy: -33.383
flat angles P-C4'-P energy: -27.287
tors. eta vs tors. theta energy: -40.268
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -495.215072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.215072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.034475 (E_RNA)
where:
Base-Base interactions energy: -339.312
where: short stacking energy: -136.763
Base-Backbone interact. energy: -0.754
local terms energy: -155.969041
where:
bonds (distance) C4'-P energy: -29.021
bonds (distance) P-C4' energy: -32.192
flat angles C4'-P-C4' energy: -37.373
flat angles P-C4'-P energy: -21.294
tors. eta vs tors. theta energy: -36.089
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -498.813762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.813762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.254300 (E_RNA)
where:
Base-Base interactions energy: -341.567
where: short stacking energy: -139.853
Base-Backbone interact. energy: -1.430
local terms energy: -156.256906
where:
bonds (distance) C4'-P energy: -25.699
bonds (distance) P-C4' energy: -32.587
flat angles C4'-P-C4' energy: -33.522
flat angles P-C4'-P energy: -22.231
tors. eta vs tors. theta energy: -42.217
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -458.814632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.814632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.345410 (E_RNA)
where:
Base-Base interactions energy: -326.527
where: short stacking energy: -120.024
Base-Backbone interact. energy: -0.691
local terms energy: -132.127716
where:
bonds (distance) C4'-P energy: -31.329
bonds (distance) P-C4' energy: -27.259
flat angles C4'-P-C4' energy: -32.255
flat angles P-C4'-P energy: -12.688
tors. eta vs tors. theta energy: -28.597
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -437.112505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.112505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.619589 (E_RNA)
where:
Base-Base interactions energy: -300.250
where: short stacking energy: -120.360
Base-Backbone interact. energy: -0.864
local terms energy: -136.506040
where:
bonds (distance) C4'-P energy: -33.777
bonds (distance) P-C4' energy: -33.426
flat angles C4'-P-C4' energy: -23.945
flat angles P-C4'-P energy: -20.024
tors. eta vs tors. theta energy: -25.334
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: 8, replica: 8
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -407.807960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.807960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.859639 (E_RNA)
where:
Base-Base interactions energy: -271.071
where: short stacking energy: -99.315
Base-Backbone interact. energy: -0.761
local terms energy: -136.027210
where:
bonds (distance) C4'-P energy: -23.657
bonds (distance) P-C4' energy: -33.283
flat angles C4'-P-C4' energy: -35.099
flat angles P-C4'-P energy: -19.183
tors. eta vs tors. theta energy: -24.805
Dist. restrs. and SS energy: 0.052 (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: 1
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -370.162398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.162398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.646054 (E_RNA)
where:
Base-Base interactions energy: -252.567
where: short stacking energy: -99.733
Base-Backbone interact. energy: -0.473
local terms energy: -117.606290
where:
bonds (distance) C4'-P energy: -28.325
bonds (distance) P-C4' energy: -30.181
flat angles C4'-P-C4' energy: -28.480
flat angles P-C4'-P energy: -10.928
tors. eta vs tors. theta energy: -19.694
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: 10, replica: 2
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -390.347344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.347344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.339713 (E_RNA)
where:
Base-Base interactions energy: -266.630
where: short stacking energy: -113.756
Base-Backbone interact. energy: -0.560
local terms energy: -125.150022
where:
bonds (distance) C4'-P energy: -28.530
bonds (distance) P-C4' energy: -29.695
flat angles C4'-P-C4' energy: -27.163
flat angles P-C4'-P energy: -8.236
tors. eta vs tors. theta energy: -31.527
Dist. restrs. and SS energy: 1.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -560.921500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.921500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.584628 (E_RNA)
where:
Base-Base interactions energy: -397.186
where: short stacking energy: -149.041
Base-Backbone interact. energy: -0.776
local terms energy: -163.622537
where:
bonds (distance) C4'-P energy: -29.963
bonds (distance) P-C4' energy: -31.478
flat angles C4'-P-C4' energy: -34.939
flat angles P-C4'-P energy: -25.677
tors. eta vs tors. theta energy: -41.565
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -520.116831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.116831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.576347 (E_RNA)
where:
Base-Base interactions energy: -353.234
where: short stacking energy: -143.682
Base-Backbone interact. energy: 0.241
local terms energy: -167.583664
where:
bonds (distance) C4'-P energy: -34.106
bonds (distance) P-C4' energy: -37.258
flat angles C4'-P-C4' energy: -32.559
flat angles P-C4'-P energy: -20.133
tors. eta vs tors. theta energy: -43.528
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: 4
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -510.919216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.919216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.289056 (E_RNA)
where:
Base-Base interactions energy: -339.585
where: short stacking energy: -146.229
Base-Backbone interact. energy: 1.684
local terms energy: -173.388218
where:
bonds (distance) C4'-P energy: -33.728
bonds (distance) P-C4' energy: -35.115
flat angles C4'-P-C4' energy: -36.634
flat angles P-C4'-P energy: -24.093
tors. eta vs tors. theta energy: -43.818
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: 4, replica: 10
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -524.883786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.883786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.513378 (E_RNA)
where:
Base-Base interactions energy: -356.728
where: short stacking energy: -135.885
Base-Backbone interact. energy: -0.695
local terms energy: -168.090416
where:
bonds (distance) C4'-P energy: -37.437
bonds (distance) P-C4' energy: -34.584
flat angles C4'-P-C4' energy: -36.511
flat angles P-C4'-P energy: -15.672
tors. eta vs tors. theta energy: -43.887
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: 5, replica: 6
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -489.459738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.459738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.738989 (E_RNA)
where:
Base-Base interactions energy: -344.254
where: short stacking energy: -138.881
Base-Backbone interact. energy: -0.345
local terms energy: -146.140177
where:
bonds (distance) C4'-P energy: -29.264
bonds (distance) P-C4' energy: -32.487
flat angles C4'-P-C4' energy: -31.260
flat angles P-C4'-P energy: -14.790
tors. eta vs tors. theta energy: -38.340
Dist. restrs. and SS energy: 1.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -453.523166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.523166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.004124 (E_RNA)
where:
Base-Base interactions energy: -313.898
where: short stacking energy: -127.096
Base-Backbone interact. energy: -0.772
local terms energy: -139.333845
where:
bonds (distance) C4'-P energy: -20.867
bonds (distance) P-C4' energy: -37.042
flat angles C4'-P-C4' energy: -32.561
flat angles P-C4'-P energy: -19.420
tors. eta vs tors. theta energy: -29.444
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: 9
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -448.982531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.982531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.360040 (E_RNA)
where:
Base-Base interactions energy: -314.428
where: short stacking energy: -119.281
Base-Backbone interact. energy: -0.592
local terms energy: -134.340175
where:
bonds (distance) C4'-P energy: -22.106
bonds (distance) P-C4' energy: -25.881
flat angles C4'-P-C4' energy: -36.321
flat angles P-C4'-P energy: -18.778
tors. eta vs tors. theta energy: -31.255
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: 8
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -443.548402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.548402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.669558 (E_RNA)
where:
Base-Base interactions energy: -316.194
where: short stacking energy: -116.535
Base-Backbone interact. energy: 0.683
local terms energy: -128.158772
where:
bonds (distance) C4'-P energy: -26.977
bonds (distance) P-C4' energy: -26.310
flat angles C4'-P-C4' energy: -20.392
flat angles P-C4'-P energy: -20.577
tors. eta vs tors. theta energy: -33.903
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -376.460447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.460447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.283338 (E_RNA)
where:
Base-Base interactions energy: -249.341
where: short stacking energy: -99.915
Base-Backbone interact. energy: -0.882
local terms energy: -127.059604
where:
bonds (distance) C4'-P energy: -17.691
bonds (distance) P-C4' energy: -30.071
flat angles C4'-P-C4' energy: -36.778
flat angles P-C4'-P energy: -19.373
tors. eta vs tors. theta energy: -23.146
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: 255
Temperature: 1.350000
Total energy: -382.473083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.473083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.588752 (E_RNA)
where:
Base-Base interactions energy: -259.434
where: short stacking energy: -94.886
Base-Backbone interact. energy: -0.173
local terms energy: -123.981255
where:
bonds (distance) C4'-P energy: -18.841
bonds (distance) P-C4' energy: -33.344
flat angles C4'-P-C4' energy: -33.369
flat angles P-C4'-P energy: -18.092
tors. eta vs tors. theta energy: -20.336
Dist. restrs. and SS energy: 1.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -568.245633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.245633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.141507 (E_RNA)
where:
Base-Base interactions energy: -400.961
where: short stacking energy: -149.248
Base-Backbone interact. energy: -0.701
local terms energy: -167.480158
where:
bonds (distance) C4'-P energy: -32.640
bonds (distance) P-C4' energy: -34.749
flat angles C4'-P-C4' energy: -33.681
flat angles P-C4'-P energy: -23.732
tors. eta vs tors. theta energy: -42.679
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -532.384300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.384300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.635345 (E_RNA)
where:
Base-Base interactions energy: -374.023
where: short stacking energy: -158.460
Base-Backbone interact. energy: -0.233
local terms energy: -158.378678
where:
bonds (distance) C4'-P energy: -28.649
bonds (distance) P-C4' energy: -28.179
flat angles C4'-P-C4' energy: -35.765
flat angles P-C4'-P energy: -20.738
tors. eta vs tors. theta energy: -45.047
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: 4
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -516.482588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.482588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.759848 (E_RNA)
where:
Base-Base interactions energy: -345.754
where: short stacking energy: -144.471
Base-Backbone interact. energy: 4.728
local terms energy: -175.734392
where:
bonds (distance) C4'-P energy: -32.363
bonds (distance) P-C4' energy: -39.963
flat angles C4'-P-C4' energy: -33.387
flat angles P-C4'-P energy: -25.654
tors. eta vs tors. theta energy: -44.368
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: 10
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -518.504810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.504810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.475014 (E_RNA)
where:
Base-Base interactions energy: -364.008
where: short stacking energy: -142.665
Base-Backbone interact. energy: 1.066
local terms energy: -156.532871
where:
bonds (distance) C4'-P energy: -33.697
bonds (distance) P-C4' energy: -32.775
flat angles C4'-P-C4' energy: -28.479
flat angles P-C4'-P energy: -23.122
tors. eta vs tors. theta energy: -38.461
Dist. restrs. and SS energy: 0.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -462.135863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.135863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.379874 (E_RNA)
where:
Base-Base interactions energy: -319.464
where: short stacking energy: -112.577
Base-Backbone interact. energy: 1.616
local terms energy: -145.531241
where:
bonds (distance) C4'-P energy: -30.270
bonds (distance) P-C4' energy: -34.977
flat angles C4'-P-C4' energy: -30.569
flat angles P-C4'-P energy: -24.784
tors. eta vs tors. theta energy: -24.931
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: 6
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -487.806010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.806010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.584229 (E_RNA)
where:
Base-Base interactions energy: -326.428
where: short stacking energy: -140.407
Base-Backbone interact. energy: -1.507
local terms energy: -160.649424
where:
bonds (distance) C4'-P energy: -27.272
bonds (distance) P-C4' energy: -30.091
flat angles C4'-P-C4' energy: -34.644
flat angles P-C4'-P energy: -25.649
tors. eta vs tors. theta energy: -42.994
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: 8
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -455.114450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.114450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.196432 (E_RNA)
where:
Base-Base interactions energy: -303.505
where: short stacking energy: -132.321
Base-Backbone interact. energy: 0.868
local terms energy: -152.559890
where:
bonds (distance) C4'-P energy: -30.078
bonds (distance) P-C4' energy: -32.966
flat angles C4'-P-C4' energy: -32.345
flat angles P-C4'-P energy: -19.204
tors. eta vs tors. theta energy: -37.967
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: 8, replica: 9
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -451.422713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.422713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.733410 (E_RNA)
where:
Base-Base interactions energy: -308.352
where: short stacking energy: -120.402
Base-Backbone interact. energy: -0.463
local terms energy: -142.918740
where:
bonds (distance) C4'-P energy: -31.654
bonds (distance) P-C4' energy: -29.200
flat angles C4'-P-C4' energy: -35.450
flat angles P-C4'-P energy: -15.707
tors. eta vs tors. theta energy: -30.908
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: 2
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -416.357651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.357651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.937328 (E_RNA)
where:
Base-Base interactions energy: -303.044
where: short stacking energy: -107.247
Base-Backbone interact. energy: 0.608
local terms energy: -114.500967
where:
bonds (distance) C4'-P energy: -21.360
bonds (distance) P-C4' energy: -29.023
flat angles C4'-P-C4' energy: -27.791
flat angles P-C4'-P energy: -6.698
tors. eta vs tors. theta energy: -29.629
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: 1
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -377.774608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.774608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.377981 (E_RNA)
where:
Base-Base interactions energy: -259.803
where: short stacking energy: -90.118
Base-Backbone interact. energy: 0.812
local terms energy: -120.386914
where:
bonds (distance) C4'-P energy: -26.447
bonds (distance) P-C4' energy: -29.670
flat angles C4'-P-C4' energy: -34.309
flat angles P-C4'-P energy: -10.273
tors. eta vs tors. theta energy: -19.687
Dist. restrs. and SS energy: 1.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -571.161209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.161209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.929318 (E_RNA)
where:
Base-Base interactions energy: -399.649
where: short stacking energy: -147.924
Base-Backbone interact. energy: 1.366
local terms energy: -173.646062
where:
bonds (distance) C4'-P energy: -34.646
bonds (distance) P-C4' energy: -36.481
flat angles C4'-P-C4' energy: -35.937
flat angles P-C4'-P energy: -24.769
tors. eta vs tors. theta energy: -41.813
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: 4
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -502.618059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.618059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.208508 (E_RNA)
where:
Base-Base interactions energy: -336.113
where: short stacking energy: -143.936
Base-Backbone interact. energy: 0.274
local terms energy: -167.369550
where:
bonds (distance) C4'-P energy: -34.722
bonds (distance) P-C4' energy: -31.253
flat angles C4'-P-C4' energy: -37.038
flat angles P-C4'-P energy: -21.860
tors. eta vs tors. theta energy: -42.496
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: 3
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -516.746440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.746440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.861684 (E_RNA)
where:
Base-Base interactions energy: -371.854
where: short stacking energy: -143.295
Base-Backbone interact. energy: -0.494
local terms energy: -144.513737
where:
bonds (distance) C4'-P energy: -21.371
bonds (distance) P-C4' energy: -31.766
flat angles C4'-P-C4' energy: -35.744
flat angles P-C4'-P energy: -19.434
tors. eta vs tors. theta energy: -36.199
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -478.442017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.442017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.056245 (E_RNA)
where:
Base-Base interactions energy: -320.578
where: short stacking energy: -130.571
Base-Backbone interact. energy: -1.681
local terms energy: -156.796359
where:
bonds (distance) C4'-P energy: -35.287
bonds (distance) P-C4' energy: -29.714
flat angles C4'-P-C4' energy: -30.830
flat angles P-C4'-P energy: -27.124
tors. eta vs tors. theta energy: -33.842
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -488.433157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.433157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.637276 (E_RNA)
where:
Base-Base interactions energy: -334.761
where: short stacking energy: -141.494
Base-Backbone interact. energy: -0.592
local terms energy: -153.284572
where:
bonds (distance) C4'-P energy: -30.620
bonds (distance) P-C4' energy: -24.776
flat angles C4'-P-C4' energy: -34.942
flat angles P-C4'-P energy: -22.501
tors. eta vs tors. theta energy: -40.445
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: 6, replica: 8
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -475.841498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.841498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.321527 (E_RNA)
where:
Base-Base interactions energy: -330.768
where: short stacking energy: -131.384
Base-Backbone interact. energy: -1.962
local terms energy: -143.591628
where:
bonds (distance) C4'-P energy: -23.642
bonds (distance) P-C4' energy: -29.191
flat angles C4'-P-C4' energy: -41.261
flat angles P-C4'-P energy: -12.980
tors. eta vs tors. theta energy: -36.516
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: 257
Temperature: 1.200000
Total energy: -463.229106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.229106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.583057 (E_RNA)
where:
Base-Base interactions energy: -322.932
where: short stacking energy: -130.526
Base-Backbone interact. energy: -0.415
local terms energy: -140.236201
where:
bonds (distance) C4'-P energy: -27.901
bonds (distance) P-C4' energy: -32.268
flat angles C4'-P-C4' energy: -38.186
flat angles P-C4'-P energy: -5.234
tors. eta vs tors. theta energy: -36.647
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -440.794043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.794043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.931488 (E_RNA)
where:
Base-Base interactions energy: -289.647
where: short stacking energy: -108.998
Base-Backbone interact. energy: -0.382
local terms energy: -150.902533
where:
bonds (distance) C4'-P energy: -32.180
bonds (distance) P-C4' energy: -33.268
flat angles C4'-P-C4' energy: -35.863
flat angles P-C4'-P energy: -18.408
tors. eta vs tors. theta energy: -31.184
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -411.173429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.173429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.907894 (E_RNA)
where:
Base-Base interactions energy: -287.238
where: short stacking energy: -108.302
Base-Backbone interact. energy: -0.998
local terms energy: -124.671968
where:
bonds (distance) C4'-P energy: -21.922
bonds (distance) P-C4' energy: -36.491
flat angles C4'-P-C4' energy: -29.455
flat angles P-C4'-P energy: -16.837
tors. eta vs tors. theta energy: -19.967
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: 10, replica: 1
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -364.015998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.015998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.303269 (E_RNA)
where:
Base-Base interactions energy: -247.461
where: short stacking energy: -86.116
Base-Backbone interact. energy: 1.173
local terms energy: -119.015890
where:
bonds (distance) C4'-P energy: -30.477
bonds (distance) P-C4' energy: -35.439
flat angles C4'-P-C4' energy: -16.899
flat angles P-C4'-P energy: -13.142
tors. eta vs tors. theta energy: -23.059
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: 1, replica: 7
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -573.398451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.398451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.333675 (E_RNA)
where:
Base-Base interactions energy: -402.338
where: short stacking energy: -146.494
Base-Backbone interact. energy: 0.015
local terms energy: -174.011121
where:
bonds (distance) C4'-P energy: -33.849
bonds (distance) P-C4' energy: -36.114
flat angles C4'-P-C4' energy: -39.983
flat angles P-C4'-P energy: -24.086
tors. eta vs tors. theta energy: -39.979
Dist. restrs. and SS energy: 2.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -525.352293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.352293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.072421 (E_RNA)
where:
Base-Base interactions energy: -356.095
where: short stacking energy: -147.860
Base-Backbone interact. energy: -0.494
local terms energy: -169.482838
where:
bonds (distance) C4'-P energy: -32.318
bonds (distance) P-C4' energy: -32.723
flat angles C4'-P-C4' energy: -34.970
flat angles P-C4'-P energy: -26.638
tors. eta vs tors. theta energy: -42.834
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: 3
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -529.252808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.252808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.329869 (E_RNA)
where:
Base-Base interactions energy: -365.189
where: short stacking energy: -144.351
Base-Backbone interact. energy: -1.506
local terms energy: -162.634850
where:
bonds (distance) C4'-P energy: -31.202
bonds (distance) P-C4' energy: -31.147
flat angles C4'-P-C4' energy: -34.485
flat angles P-C4'-P energy: -25.421
tors. eta vs tors. theta energy: -40.380
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -495.535322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.535322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.006203 (E_RNA)
where:
Base-Base interactions energy: -342.426
where: short stacking energy: -143.218
Base-Backbone interact. energy: -0.703
local terms energy: -152.877287
where:
bonds (distance) C4'-P energy: -31.338
bonds (distance) P-C4' energy: -25.248
flat angles C4'-P-C4' energy: -31.067
flat angles P-C4'-P energy: -24.353
tors. eta vs tors. theta energy: -40.873
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -482.666973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.666973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.455241 (E_RNA)
where:
Base-Base interactions energy: -322.082
where: short stacking energy: -128.994
Base-Backbone interact. energy: -0.802
local terms energy: -160.571496
where:
bonds (distance) C4'-P energy: -33.064
bonds (distance) P-C4' energy: -33.850
flat angles C4'-P-C4' energy: -35.932
flat angles P-C4'-P energy: -18.216
tors. eta vs tors. theta energy: -39.510
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: 10
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -471.265518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.265518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.493272 (E_RNA)
where:
Base-Base interactions energy: -325.537
where: short stacking energy: -128.534
Base-Backbone interact. energy: 1.573
local terms energy: -147.529041
where:
bonds (distance) C4'-P energy: -21.677
bonds (distance) P-C4' energy: -32.988
flat angles C4'-P-C4' energy: -32.738
flat angles P-C4'-P energy: -23.178
tors. eta vs tors. theta energy: -36.949
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: 9
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -446.957114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.957114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.015783 (E_RNA)
where:
Base-Base interactions energy: -301.845
where: short stacking energy: -119.613
Base-Backbone interact. energy: -0.632
local terms energy: -145.538837
where:
bonds (distance) C4'-P energy: -34.198
bonds (distance) P-C4' energy: -32.839
flat angles C4'-P-C4' energy: -33.736
flat angles P-C4'-P energy: -12.753
tors. eta vs tors. theta energy: -32.012
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: 6
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -456.963596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.963596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.796743 (E_RNA)
where:
Base-Base interactions energy: -315.352
where: short stacking energy: -120.926
Base-Backbone interact. energy: -0.438
local terms energy: -142.006487
where:
bonds (distance) C4'-P energy: -26.976
bonds (distance) P-C4' energy: -28.539
flat angles C4'-P-C4' energy: -31.158
flat angles P-C4'-P energy: -17.022
tors. eta vs tors. theta energy: -38.312
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: 2
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -410.542569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.542569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.028390 (E_RNA)
where:
Base-Base interactions energy: -286.715
where: short stacking energy: -103.297
Base-Backbone interact. energy: 0.378
local terms energy: -125.691748
where:
bonds (distance) C4'-P energy: -29.589
bonds (distance) P-C4' energy: -31.240
flat angles C4'-P-C4' energy: -27.017
flat angles P-C4'-P energy: -16.162
tors. eta vs tors. theta energy: -21.683
Dist. restrs. and SS energy: 1.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -348.553784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.553784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.390383 (E_RNA)
where:
Base-Base interactions energy: -243.717
where: short stacking energy: -92.544
Base-Backbone interact. energy: 4.160
local terms energy: -113.833301
where:
bonds (distance) C4'-P energy: -28.637
bonds (distance) P-C4' energy: -29.966
flat angles C4'-P-C4' energy: -28.317
flat angles P-C4'-P energy: -9.058
tors. eta vs tors. theta energy: -17.856
Dist. restrs. and SS energy: 4.837 (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: 259
Temperature: 0.900000
Total energy: -552.574692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.574692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.464014 (E_RNA)
where:
Base-Base interactions energy: -389.280
where: short stacking energy: -158.266
Base-Backbone interact. energy: -0.642
local terms energy: -163.542242
where:
bonds (distance) C4'-P energy: -34.164
bonds (distance) P-C4' energy: -35.012
flat angles C4'-P-C4' energy: -35.732
flat angles P-C4'-P energy: -17.013
tors. eta vs tors. theta energy: -41.622
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: 2, replica: 3
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -553.289770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.289770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.559177 (E_RNA)
where:
Base-Base interactions energy: -396.080
where: short stacking energy: -153.982
Base-Backbone interact. energy: -0.760
local terms energy: -156.719004
where:
bonds (distance) C4'-P energy: -33.799
bonds (distance) P-C4' energy: -30.435
flat angles C4'-P-C4' energy: -33.358
flat angles P-C4'-P energy: -23.668
tors. eta vs tors. theta energy: -35.458
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: 4
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -506.066889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.066889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.377079 (E_RNA)
where:
Base-Base interactions energy: -346.068
where: short stacking energy: -144.112
Base-Backbone interact. energy: 0.043
local terms energy: -160.352070
where:
bonds (distance) C4'-P energy: -24.496
bonds (distance) P-C4' energy: -31.944
flat angles C4'-P-C4' energy: -34.884
flat angles P-C4'-P energy: -26.367
tors. eta vs tors. theta energy: -42.661
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -494.187473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.187473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.556280 (E_RNA)
where:
Base-Base interactions energy: -338.889
where: short stacking energy: -124.135
Base-Backbone interact. energy: -1.886
local terms energy: -153.781680
where:
bonds (distance) C4'-P energy: -36.483
bonds (distance) P-C4' energy: -33.437
flat angles C4'-P-C4' energy: -32.190
flat angles P-C4'-P energy: -14.579
tors. eta vs tors. theta energy: -37.093
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -460.246677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.246677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.458550 (E_RNA)
where:
Base-Base interactions energy: -310.872
where: short stacking energy: -125.851
Base-Backbone interact. energy: -0.675
local terms energy: -148.911655
where:
bonds (distance) C4'-P energy: -31.727
bonds (distance) P-C4' energy: -32.469
flat angles C4'-P-C4' energy: -30.021
flat angles P-C4'-P energy: -24.799
tors. eta vs tors. theta energy: -29.895
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: 259
Temperature: 1.150000
Total energy: -475.288284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.288284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.853388 (E_RNA)
where:
Base-Base interactions energy: -335.602
where: short stacking energy: -128.637
Base-Backbone interact. energy: -1.342
local terms energy: -138.909210
where:
bonds (distance) C4'-P energy: -26.908
bonds (distance) P-C4' energy: -35.332
flat angles C4'-P-C4' energy: -30.121
flat angles P-C4'-P energy: -18.074
tors. eta vs tors. theta energy: -28.473
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: 9
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -447.185889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.185889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.507466 (E_RNA)
where:
Base-Base interactions energy: -301.894
where: short stacking energy: -126.999
Base-Backbone interact. energy: -0.445
local terms energy: -145.169061
where:
bonds (distance) C4'-P energy: -24.651
bonds (distance) P-C4' energy: -32.267
flat angles C4'-P-C4' energy: -29.658
flat angles P-C4'-P energy: -25.689
tors. eta vs tors. theta energy: -32.903
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: 6
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -440.507329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.507329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.012263 (E_RNA)
where:
Base-Base interactions energy: -318.799
where: short stacking energy: -121.687
Base-Backbone interact. energy: -0.027
local terms energy: -123.185492
where:
bonds (distance) C4'-P energy: -22.888
bonds (distance) P-C4' energy: -25.464
flat angles C4'-P-C4' energy: -29.616
flat angles P-C4'-P energy: -13.559
tors. eta vs tors. theta energy: -31.658
Dist. restrs. and SS energy: 1.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -386.504165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.504165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.889715 (E_RNA)
where:
Base-Base interactions energy: -278.500
where: short stacking energy: -97.029
Base-Backbone interact. energy: 2.421
local terms energy: -110.810923
where:
bonds (distance) C4'-P energy: -24.077
bonds (distance) P-C4' energy: -28.507
flat angles C4'-P-C4' energy: -27.443
flat angles P-C4'-P energy: -15.317
tors. eta vs tors. theta energy: -15.467
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: 10, replica: 1
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -357.799239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.799239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.990811 (E_RNA)
where:
Base-Base interactions energy: -248.267
where: short stacking energy: -105.173
Base-Backbone interact. energy: 5.679
local terms energy: -123.402410
where:
bonds (distance) C4'-P energy: -21.833
bonds (distance) P-C4' energy: -23.213
flat angles C4'-P-C4' energy: -31.097
flat angles P-C4'-P energy: -18.400
tors. eta vs tors. theta energy: -28.859
Dist. restrs. and SS energy: 8.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -554.227145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.227145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.366633 (E_RNA)
where:
Base-Base interactions energy: -392.865
where: short stacking energy: -141.709
Base-Backbone interact. energy: 1.552
local terms energy: -163.053848
where:
bonds (distance) C4'-P energy: -34.326
bonds (distance) P-C4' energy: -30.581
flat angles C4'-P-C4' energy: -32.270
flat angles P-C4'-P energy: -29.437
tors. eta vs tors. theta energy: -36.439
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: 7
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -558.827566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.827566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.683804 (E_RNA)
where:
Base-Base interactions energy: -394.090
where: short stacking energy: -140.773
Base-Backbone interact. energy: -0.882
local terms energy: -164.712173
where:
bonds (distance) C4'-P energy: -36.563
bonds (distance) P-C4' energy: -38.895
flat angles C4'-P-C4' energy: -33.648
flat angles P-C4'-P energy: -22.932
tors. eta vs tors. theta energy: -32.674
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: 5
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -528.741799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.741799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.971283 (E_RNA)
where:
Base-Base interactions energy: -362.671
where: short stacking energy: -149.659
Base-Backbone interact. energy: -1.352
local terms energy: -164.947373
where:
bonds (distance) C4'-P energy: -30.593
bonds (distance) P-C4' energy: -30.955
flat angles C4'-P-C4' energy: -37.885
flat angles P-C4'-P energy: -20.489
tors. eta vs tors. theta energy: -45.024
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -503.621018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.621018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.138874 (E_RNA)
where:
Base-Base interactions energy: -349.913
where: short stacking energy: -136.610
Base-Backbone interact. energy: -1.202
local terms energy: -153.023654
where:
bonds (distance) C4'-P energy: -28.458
bonds (distance) P-C4' energy: -35.415
flat angles C4'-P-C4' energy: -28.832
flat angles P-C4'-P energy: -23.556
tors. eta vs tors. theta energy: -36.762
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: 10
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -455.641384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.641384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.941749 (E_RNA)
where:
Base-Base interactions energy: -319.177
where: short stacking energy: -122.244
Base-Backbone interact. energy: -0.711
local terms energy: -136.054233
where:
bonds (distance) C4'-P energy: -22.180
bonds (distance) P-C4' energy: -23.684
flat angles C4'-P-C4' energy: -38.609
flat angles P-C4'-P energy: -25.321
tors. eta vs tors. theta energy: -26.260
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: 8
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -473.048446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.048446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.212647 (E_RNA)
where:
Base-Base interactions energy: -329.455
where: short stacking energy: -133.170
Base-Backbone interact. energy: 1.897
local terms energy: -145.654663
where:
bonds (distance) C4'-P energy: -30.435
bonds (distance) P-C4' energy: -26.208
flat angles C4'-P-C4' energy: -29.064
flat angles P-C4'-P energy: -23.572
tors. eta vs tors. theta energy: -36.375
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -443.221963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.221963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.637350 (E_RNA)
where:
Base-Base interactions energy: -320.441
where: short stacking energy: -120.600
Base-Backbone interact. energy: -0.624
local terms energy: -122.572667
where:
bonds (distance) C4'-P energy: -20.520
bonds (distance) P-C4' energy: -26.774
flat angles C4'-P-C4' energy: -32.635
flat angles P-C4'-P energy: -7.468
tors. eta vs tors. theta energy: -35.176
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -436.966389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.966389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.215934 (E_RNA)
where:
Base-Base interactions energy: -316.283
where: short stacking energy: -117.041
Base-Backbone interact. energy: -0.660
local terms energy: -120.273403
where:
bonds (distance) C4'-P energy: -21.627
bonds (distance) P-C4' energy: -27.947
flat angles C4'-P-C4' energy: -29.321
flat angles P-C4'-P energy: -9.563
tors. eta vs tors. theta energy: -31.815
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: 2
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -401.764953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.764953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.931060 (E_RNA)
where:
Base-Base interactions energy: -274.228
where: short stacking energy: -104.995
Base-Backbone interact. energy: 0.247
local terms energy: -127.950254
where:
bonds (distance) C4'-P energy: -23.772
bonds (distance) P-C4' energy: -32.930
flat angles C4'-P-C4' energy: -24.715
flat angles P-C4'-P energy: -15.015
tors. eta vs tors. theta energy: -31.519
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: 10, replica: 1
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -365.969874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.969874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.169060 (E_RNA)
where:
Base-Base interactions energy: -264.410
where: short stacking energy: -101.235
Base-Backbone interact. energy: -2.117
local terms energy: -101.641608
where:
bonds (distance) C4'-P energy: -21.211
bonds (distance) P-C4' energy: -18.167
flat angles C4'-P-C4' energy: -29.377
flat angles P-C4'-P energy: -15.522
tors. eta vs tors. theta energy: -17.365
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: 1, replica: 3
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -552.199835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.199835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.377595 (E_RNA)
where:
Base-Base interactions energy: -383.566
where: short stacking energy: -151.495
Base-Backbone interact. energy: -1.574
local terms energy: -167.238227
where:
bonds (distance) C4'-P energy: -33.067
bonds (distance) P-C4' energy: -36.138
flat angles C4'-P-C4' energy: -34.614
flat angles P-C4'-P energy: -23.657
tors. eta vs tors. theta energy: -39.762
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: 7
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -556.788333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.788333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.295305 (E_RNA)
where:
Base-Base interactions energy: -396.278
where: short stacking energy: -154.307
Base-Backbone interact. energy: 1.151
local terms energy: -163.167896
where:
bonds (distance) C4'-P energy: -29.449
bonds (distance) P-C4' energy: -31.969
flat angles C4'-P-C4' energy: -36.085
flat angles P-C4'-P energy: -24.938
tors. eta vs tors. theta energy: -40.728
Dist. restrs. and SS energy: 1.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -514.845117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.845117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.420840 (E_RNA)
where:
Base-Base interactions energy: -349.408
where: short stacking energy: -142.732
Base-Backbone interact. energy: -0.764
local terms energy: -165.249066
where:
bonds (distance) C4'-P energy: -27.222
bonds (distance) P-C4' energy: -32.435
flat angles C4'-P-C4' energy: -30.496
flat angles P-C4'-P energy: -25.995
tors. eta vs tors. theta energy: -49.101
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -497.932817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.932817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.563830 (E_RNA)
where:
Base-Base interactions energy: -355.703
where: short stacking energy: -145.675
Base-Backbone interact. energy: 0.280
local terms energy: -143.141348
where:
bonds (distance) C4'-P energy: -27.682
bonds (distance) P-C4' energy: -16.772
flat angles C4'-P-C4' energy: -36.998
flat angles P-C4'-P energy: -23.677
tors. eta vs tors. theta energy: -38.013
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -500.646555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.646555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.032052 (E_RNA)
where:
Base-Base interactions energy: -356.836
where: short stacking energy: -137.684
Base-Backbone interact. energy: 8.250
local terms energy: -152.445798
where:
bonds (distance) C4'-P energy: -23.944
bonds (distance) P-C4' energy: -36.081
flat angles C4'-P-C4' energy: -33.966
flat angles P-C4'-P energy: -23.501
tors. eta vs tors. theta energy: -34.954
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: 6
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -497.696088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.696088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.575119 (E_RNA)
where:
Base-Base interactions energy: -347.583
where: short stacking energy: -149.028
Base-Backbone interact. energy: -0.559
local terms energy: -150.432767
where:
bonds (distance) C4'-P energy: -23.226
bonds (distance) P-C4' energy: -32.488
flat angles C4'-P-C4' energy: -35.530
flat angles P-C4'-P energy: -19.543
tors. eta vs tors. theta energy: -39.646
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: 7, replica: 8
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -462.499360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.499360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.182324 (E_RNA)
where:
Base-Base interactions energy: -319.246
where: short stacking energy: -132.283
Base-Backbone interact. energy: -1.372
local terms energy: -142.564039
where:
bonds (distance) C4'-P energy: -28.209
bonds (distance) P-C4' energy: -26.917
flat angles C4'-P-C4' energy: -28.906
flat angles P-C4'-P energy: -21.336
tors. eta vs tors. theta energy: -37.196
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: 8, replica: 2
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -409.648058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.648058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.216711 (E_RNA)
where:
Base-Base interactions energy: -288.024
where: short stacking energy: -114.389
Base-Backbone interact. energy: 0.858
local terms energy: -123.050701
where:
bonds (distance) C4'-P energy: -29.896
bonds (distance) P-C4' energy: -24.066
flat angles C4'-P-C4' energy: -20.319
flat angles P-C4'-P energy: -17.087
tors. eta vs tors. theta energy: -31.683
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -394.740345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.740345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.153805 (E_RNA)
where:
Base-Base interactions energy: -275.214
where: short stacking energy: -104.041
Base-Backbone interact. energy: -0.653
local terms energy: -119.287251
where:
bonds (distance) C4'-P energy: -30.005
bonds (distance) P-C4' energy: -24.327
flat angles C4'-P-C4' energy: -25.344
flat angles P-C4'-P energy: -15.704
tors. eta vs tors. theta energy: -23.908
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: 261
Temperature: 1.350000
Total energy: -392.522800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.522800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.205212 (E_RNA)
where:
Base-Base interactions energy: -263.915
where: short stacking energy: -98.067
Base-Backbone interact. energy: 0.114
local terms energy: -129.404416
where:
bonds (distance) C4'-P energy: -25.201
bonds (distance) P-C4' energy: -29.143
flat angles C4'-P-C4' energy: -29.932
flat angles P-C4'-P energy: -22.869
tors. eta vs tors. theta energy: -22.258
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -554.823562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.823562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.344277 (E_RNA)
where:
Base-Base interactions energy: -382.600
where: short stacking energy: -154.749
Base-Backbone interact. energy: -0.547
local terms energy: -172.197636
where:
bonds (distance) C4'-P energy: -33.096
bonds (distance) P-C4' energy: -32.370
flat angles C4'-P-C4' energy: -38.564
flat angles P-C4'-P energy: -26.055
tors. eta vs tors. theta energy: -42.113
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: 7
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -533.586700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.586700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.209790 (E_RNA)
where:
Base-Base interactions energy: -375.520
where: short stacking energy: -143.171
Base-Backbone interact. energy: -1.527
local terms energy: -157.162916
where:
bonds (distance) C4'-P energy: -25.690
bonds (distance) P-C4' energy: -29.121
flat angles C4'-P-C4' energy: -38.459
flat angles P-C4'-P energy: -23.490
tors. eta vs tors. theta energy: -40.403
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -508.549487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.549487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.108315 (E_RNA)
where:
Base-Base interactions energy: -354.491
where: short stacking energy: -144.548
Base-Backbone interact. energy: -1.271
local terms energy: -153.346868
where:
bonds (distance) C4'-P energy: -27.703
bonds (distance) P-C4' energy: -36.065
flat angles C4'-P-C4' energy: -30.562
flat angles P-C4'-P energy: -17.714
tors. eta vs tors. theta energy: -41.302
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: 4
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -486.863266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.863266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.051012 (E_RNA)
where:
Base-Base interactions energy: -330.440
where: short stacking energy: -120.069
Base-Backbone interact. energy: -0.882
local terms energy: -156.728456
where:
bonds (distance) C4'-P energy: -23.873
bonds (distance) P-C4' energy: -39.684
flat angles C4'-P-C4' energy: -34.150
flat angles P-C4'-P energy: -25.002
tors. eta vs tors. theta energy: -34.020
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: 5, replica: 10
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -498.858558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.858558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.106227 (E_RNA)
where:
Base-Base interactions energy: -361.912
where: short stacking energy: -141.470
Base-Backbone interact. energy: 1.612
local terms energy: -138.805398
where:
bonds (distance) C4'-P energy: -24.834
bonds (distance) P-C4' energy: -25.653
flat angles C4'-P-C4' energy: -31.043
flat angles P-C4'-P energy: -20.676
tors. eta vs tors. theta energy: -36.598
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: 6, replica: 6
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -486.564478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.564478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.815276 (E_RNA)
where:
Base-Base interactions energy: -325.811
where: short stacking energy: -133.578
Base-Backbone interact. energy: -0.976
local terms energy: -161.027893
where:
bonds (distance) C4'-P energy: -32.400
bonds (distance) P-C4' energy: -30.150
flat angles C4'-P-C4' energy: -33.049
flat angles P-C4'-P energy: -23.404
tors. eta vs tors. theta energy: -42.025
Dist. restrs. and SS energy: 1.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -421.633022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.633022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.668313 (E_RNA)
where:
Base-Base interactions energy: -293.540
where: short stacking energy: -110.961
Base-Backbone interact. energy: 0.391
local terms energy: -129.519162
where:
bonds (distance) C4'-P energy: -26.713
bonds (distance) P-C4' energy: -29.667
flat angles C4'-P-C4' energy: -27.255
flat angles P-C4'-P energy: -17.342
tors. eta vs tors. theta energy: -28.542
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: 8, replica: 8
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -437.101457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.101457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.613287 (E_RNA)
where:
Base-Base interactions energy: -305.755
where: short stacking energy: -111.039
Base-Backbone interact. energy: -0.691
local terms energy: -131.167034
where:
bonds (distance) C4'-P energy: -19.569
bonds (distance) P-C4' energy: -29.134
flat angles C4'-P-C4' energy: -31.198
flat angles P-C4'-P energy: -21.001
tors. eta vs tors. theta energy: -30.265
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: 9
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -426.723387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.723387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.038895 (E_RNA)
where:
Base-Base interactions energy: -287.800
where: short stacking energy: -108.659
Base-Backbone interact. energy: 0.186
local terms energy: -139.424446
where:
bonds (distance) C4'-P energy: -29.558
bonds (distance) P-C4' energy: -26.235
flat angles C4'-P-C4' energy: -36.372
flat angles P-C4'-P energy: -19.155
tors. eta vs tors. theta energy: -28.104
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -400.518905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.518905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.256314 (E_RNA)
where:
Base-Base interactions energy: -277.342
where: short stacking energy: -104.339
Base-Backbone interact. energy: -0.580
local terms energy: -123.334225
where:
bonds (distance) C4'-P energy: -28.112
bonds (distance) P-C4' energy: -26.960
flat angles C4'-P-C4' energy: -31.473
flat angles P-C4'-P energy: -14.299
tors. eta vs tors. theta energy: -22.490
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -551.769745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.769745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.938716 (E_RNA)
where:
Base-Base interactions energy: -377.605
where: short stacking energy: -137.783
Base-Backbone interact. energy: -0.886
local terms energy: -173.448059
where:
bonds (distance) C4'-P energy: -39.444
bonds (distance) P-C4' energy: -34.524
flat angles C4'-P-C4' energy: -32.430
flat angles P-C4'-P energy: -26.317
tors. eta vs tors. theta energy: -40.733
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -549.585501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.585501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.261228 (E_RNA)
where:
Base-Base interactions energy: -385.461
where: short stacking energy: -147.277
Base-Backbone interact. energy: -0.487
local terms energy: -164.313685
where:
bonds (distance) C4'-P energy: -28.851
bonds (distance) P-C4' energy: -34.228
flat angles C4'-P-C4' energy: -40.707
flat angles P-C4'-P energy: -24.684
tors. eta vs tors. theta energy: -35.843
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -525.147479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.147479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.011806 (E_RNA)
where:
Base-Base interactions energy: -356.603
where: short stacking energy: -148.437
Base-Backbone interact. energy: -0.720
local terms energy: -168.688984
where:
bonds (distance) C4'-P energy: -35.567
bonds (distance) P-C4' energy: -31.116
flat angles C4'-P-C4' energy: -37.767
flat angles P-C4'-P energy: -19.399
tors. eta vs tors. theta energy: -44.840
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: 4, replica: 10
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -510.053817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.053817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.615817 (E_RNA)
where:
Base-Base interactions energy: -355.568
where: short stacking energy: -142.505
Base-Backbone interact. energy: -1.226
local terms energy: -153.821144
where:
bonds (distance) C4'-P energy: -28.696
bonds (distance) P-C4' energy: -32.675
flat angles C4'-P-C4' energy: -33.814
flat angles P-C4'-P energy: -20.016
tors. eta vs tors. theta energy: -38.621
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -478.941965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.941965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.055877 (E_RNA)
where:
Base-Base interactions energy: -324.471
where: short stacking energy: -132.356
Base-Backbone interact. energy: -0.311
local terms energy: -154.274588
where:
bonds (distance) C4'-P energy: -31.546
bonds (distance) P-C4' energy: -30.821
flat angles C4'-P-C4' energy: -33.184
flat angles P-C4'-P energy: -25.099
tors. eta vs tors. theta energy: -33.625
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: 6, replica: 6
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -465.689241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.689241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.137856 (E_RNA)
where:
Base-Base interactions energy: -320.260
where: short stacking energy: -130.812
Base-Backbone interact. energy: -1.009
local terms energy: -144.869228
where:
bonds (distance) C4'-P energy: -36.880
bonds (distance) P-C4' energy: -35.284
flat angles C4'-P-C4' energy: -31.819
flat angles P-C4'-P energy: -12.721
tors. eta vs tors. theta energy: -28.165
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: 7, replica: 2
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -435.587323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.587323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.161687 (E_RNA)
where:
Base-Base interactions energy: -292.547
where: short stacking energy: -116.925
Base-Backbone interact. energy: 0.196
local terms energy: -143.810364
where:
bonds (distance) C4'-P energy: -33.573
bonds (distance) P-C4' energy: -29.454
flat angles C4'-P-C4' energy: -33.373
flat angles P-C4'-P energy: -20.165
tors. eta vs tors. theta energy: -27.245
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -441.305241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.305241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.778917 (E_RNA)
where:
Base-Base interactions energy: -301.088
where: short stacking energy: -115.917
Base-Backbone interact. energy: -0.527
local terms energy: -140.163545
where:
bonds (distance) C4'-P energy: -30.218
bonds (distance) P-C4' energy: -35.307
flat angles C4'-P-C4' energy: -32.179
flat angles P-C4'-P energy: -17.800
tors. eta vs tors. theta energy: -24.658
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: 263
Temperature: 1.300000
Total energy: -422.098973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.098973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.256044 (E_RNA)
where:
Base-Base interactions energy: -282.674
where: short stacking energy: -110.555
Base-Backbone interact. energy: -1.506
local terms energy: -138.076224
where:
bonds (distance) C4'-P energy: -32.210
bonds (distance) P-C4' energy: -30.407
flat angles C4'-P-C4' energy: -27.292
flat angles P-C4'-P energy: -27.148
tors. eta vs tors. theta energy: -21.019
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: 10, replica: 1
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -408.656952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.656952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.941984 (E_RNA)
where:
Base-Base interactions energy: -279.098
where: short stacking energy: -117.230
Base-Backbone interact. energy: -0.858
local terms energy: -128.986864
where:
bonds (distance) C4'-P energy: -25.339
bonds (distance) P-C4' energy: -31.236
flat angles C4'-P-C4' energy: -22.659
flat angles P-C4'-P energy: -20.142
tors. eta vs tors. theta energy: -29.610
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -545.111626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.111626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.819276 (E_RNA)
where:
Base-Base interactions energy: -381.441
where: short stacking energy: -156.578
Base-Backbone interact. energy: -1.120
local terms energy: -163.258227
where:
bonds (distance) C4'-P energy: -33.287
bonds (distance) P-C4' energy: -29.021
flat angles C4'-P-C4' energy: -32.938
flat angles P-C4'-P energy: -22.232
tors. eta vs tors. theta energy: -45.780
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -551.709799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.709799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.944202 (E_RNA)
where:
Base-Base interactions energy: -392.746
where: short stacking energy: -140.809
Base-Backbone interact. energy: 0.213
local terms energy: -159.410814
where:
bonds (distance) C4'-P energy: -33.374
bonds (distance) P-C4' energy: -34.625
flat angles C4'-P-C4' energy: -36.526
flat angles P-C4'-P energy: -14.477
tors. eta vs tors. theta energy: -40.408
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -533.816941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.816941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.013053 (E_RNA)
where:
Base-Base interactions energy: -379.972
where: short stacking energy: -135.806
Base-Backbone interact. energy: -1.015
local terms energy: -153.026062
where:
bonds (distance) C4'-P energy: -21.330
bonds (distance) P-C4' energy: -33.923
flat angles C4'-P-C4' energy: -32.215
flat angles P-C4'-P energy: -22.333
tors. eta vs tors. theta energy: -43.226
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: 4, replica: 5
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -498.716993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.716993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.398521 (E_RNA)
where:
Base-Base interactions energy: -345.950
where: short stacking energy: -145.468
Base-Backbone interact. energy: -1.351
local terms energy: -152.097546
where:
bonds (distance) C4'-P energy: -27.952
bonds (distance) P-C4' energy: -31.161
flat angles C4'-P-C4' energy: -29.236
flat angles P-C4'-P energy: -19.202
tors. eta vs tors. theta energy: -44.547
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: 5, replica: 6
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -474.062867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.062867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.202104 (E_RNA)
where:
Base-Base interactions energy: -324.626
where: short stacking energy: -128.615
Base-Backbone interact. energy: -1.662
local terms energy: -148.914465
where:
bonds (distance) C4'-P energy: -22.892
bonds (distance) P-C4' energy: -32.952
flat angles C4'-P-C4' energy: -31.177
flat angles P-C4'-P energy: -23.904
tors. eta vs tors. theta energy: -37.989
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -454.248811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.248811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.764554 (E_RNA)
where:
Base-Base interactions energy: -315.281
where: short stacking energy: -122.392
Base-Backbone interact. energy: -0.203
local terms energy: -139.280464
where:
bonds (distance) C4'-P energy: -30.111
bonds (distance) P-C4' energy: -22.370
flat angles C4'-P-C4' energy: -29.028
flat angles P-C4'-P energy: -23.096
tors. eta vs tors. theta energy: -34.675
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: 8
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -453.298545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.298545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.994868 (E_RNA)
where:
Base-Base interactions energy: -298.816
where: short stacking energy: -118.150
Base-Backbone interact. energy: 0.034
local terms energy: -155.212731
where:
bonds (distance) C4'-P energy: -36.070
bonds (distance) P-C4' energy: -31.614
flat angles C4'-P-C4' energy: -35.061
flat angles P-C4'-P energy: -20.880
tors. eta vs tors. theta energy: -31.588
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: 8, replica: 2
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -429.871829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.871829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.672623 (E_RNA)
where:
Base-Base interactions energy: -292.245
where: short stacking energy: -121.204
Base-Backbone interact. energy: -1.190
local terms energy: -137.237624
where:
bonds (distance) C4'-P energy: -31.354
bonds (distance) P-C4' energy: -25.256
flat angles C4'-P-C4' energy: -37.760
flat angles P-C4'-P energy: -18.677
tors. eta vs tors. theta energy: -24.191
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -438.459751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.459751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.554271 (E_RNA)
where:
Base-Base interactions energy: -306.701
where: short stacking energy: -113.320
Base-Backbone interact. energy: -0.658
local terms energy: -131.195574
where:
bonds (distance) C4'-P energy: -24.539
bonds (distance) P-C4' energy: -28.421
flat angles C4'-P-C4' energy: -30.417
flat angles P-C4'-P energy: -12.100
tors. eta vs tors. theta energy: -35.719
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: 10, replica: 9
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -403.387854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.387854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.830135 (E_RNA)
where:
Base-Base interactions energy: -274.841
where: short stacking energy: -105.340
Base-Backbone interact. energy: 4.998
local terms energy: -133.987503
where:
bonds (distance) C4'-P energy: -28.777
bonds (distance) P-C4' energy: -28.973
flat angles C4'-P-C4' energy: -27.265
flat angles P-C4'-P energy: -22.855
tors. eta vs tors. theta energy: -26.117
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -553.917564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.917564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.962500 (E_RNA)
where:
Base-Base interactions energy: -393.396
where: short stacking energy: -149.507
Base-Backbone interact. energy: -0.226
local terms energy: -160.340720
where:
bonds (distance) C4'-P energy: -28.202
bonds (distance) P-C4' energy: -32.095
flat angles C4'-P-C4' energy: -34.224
flat angles P-C4'-P energy: -22.757
tors. eta vs tors. theta energy: -43.062
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -545.261896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.261896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.536023 (E_RNA)
where:
Base-Base interactions energy: -381.059
where: short stacking energy: -138.129
Base-Backbone interact. energy: -0.331
local terms energy: -164.145667
where:
bonds (distance) C4'-P energy: -30.187
bonds (distance) P-C4' energy: -39.116
flat angles C4'-P-C4' energy: -33.427
flat angles P-C4'-P energy: -22.044
tors. eta vs tors. theta energy: -39.372
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: 3
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -531.327725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.327725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.489290 (E_RNA)
where:
Base-Base interactions energy: -370.562
where: short stacking energy: -136.513
Base-Backbone interact. energy: -1.108
local terms energy: -159.818878
where:
bonds (distance) C4'-P energy: -34.102
bonds (distance) P-C4' energy: -29.693
flat angles C4'-P-C4' energy: -32.191
flat angles P-C4'-P energy: -27.596
tors. eta vs tors. theta energy: -36.237
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -482.893245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.893245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.831479 (E_RNA)
where:
Base-Base interactions energy: -340.259
where: short stacking energy: -147.378
Base-Backbone interact. energy: 0.726
local terms energy: -145.298386
where:
bonds (distance) C4'-P energy: -24.235
bonds (distance) P-C4' energy: -22.654
flat angles C4'-P-C4' energy: -34.227
flat angles P-C4'-P energy: -22.690
tors. eta vs tors. theta energy: -41.493
Dist. restrs. and SS energy: 1.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -477.375837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.375837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.738790 (E_RNA)
where:
Base-Base interactions energy: -324.385
where: short stacking energy: -131.709
Base-Backbone interact. energy: -0.464
local terms energy: -152.889767
where:
bonds (distance) C4'-P energy: -32.648
bonds (distance) P-C4' energy: -36.768
flat angles C4'-P-C4' energy: -31.408
flat angles P-C4'-P energy: -18.018
tors. eta vs tors. theta energy: -34.047
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: 4
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -481.489278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.489278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.023640 (E_RNA)
where:
Base-Base interactions energy: -342.046
where: short stacking energy: -145.096
Base-Backbone interact. energy: -0.851
local terms energy: -139.126333
where:
bonds (distance) C4'-P energy: -28.306
bonds (distance) P-C4' energy: -23.670
flat angles C4'-P-C4' energy: -30.465
flat angles P-C4'-P energy: -21.024
tors. eta vs tors. theta energy: -35.661
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: 8
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -445.152741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.152741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.650091 (E_RNA)
where:
Base-Base interactions energy: -301.683
where: short stacking energy: -121.385
Base-Backbone interact. energy: -0.480
local terms energy: -143.488086
where:
bonds (distance) C4'-P energy: -34.812
bonds (distance) P-C4' energy: -27.761
flat angles C4'-P-C4' energy: -30.075
flat angles P-C4'-P energy: -20.974
tors. eta vs tors. theta energy: -29.866
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -410.649834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.649834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.086179 (E_RNA)
where:
Base-Base interactions energy: -277.897
where: short stacking energy: -102.710
Base-Backbone interact. energy: -0.014
local terms energy: -133.175381
where:
bonds (distance) C4'-P energy: -26.756
bonds (distance) P-C4' energy: -31.541
flat angles C4'-P-C4' energy: -36.083
flat angles P-C4'-P energy: -15.204
tors. eta vs tors. theta energy: -23.592
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: 9, replica: 1
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -417.453588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.453588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.271966 (E_RNA)
where:
Base-Base interactions energy: -303.870
where: short stacking energy: -124.261
Base-Backbone interact. energy: -0.163
local terms energy: -114.238781
where:
bonds (distance) C4'-P energy: -18.024
bonds (distance) P-C4' energy: -21.837
flat angles C4'-P-C4' energy: -26.496
flat angles P-C4'-P energy: -11.577
tors. eta vs tors. theta energy: -36.304
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: 9
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -402.555832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.555832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.894660 (E_RNA)
where:
Base-Base interactions energy: -273.641
where: short stacking energy: -99.665
Base-Backbone interact. energy: -0.427
local terms energy: -128.826342
where:
bonds (distance) C4'-P energy: -30.033
bonds (distance) P-C4' energy: -32.223
flat angles C4'-P-C4' energy: -32.188
flat angles P-C4'-P energy: -4.542
tors. eta vs tors. theta energy: -29.840
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: 1, replica: 10
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -553.928521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.928521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.264114 (E_RNA)
where:
Base-Base interactions energy: -388.212
where: short stacking energy: -143.285
Base-Backbone interact. energy: -0.504
local terms energy: -165.548073
where:
bonds (distance) C4'-P energy: -32.111
bonds (distance) P-C4' energy: -33.628
flat angles C4'-P-C4' energy: -32.864
flat angles P-C4'-P energy: -25.462
tors. eta vs tors. theta energy: -41.484
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: 7
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -543.065583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.065583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.230309 (E_RNA)
where:
Base-Base interactions energy: -381.175
where: short stacking energy: -139.665
Base-Backbone interact. energy: 0.036
local terms energy: -163.091632
where:
bonds (distance) C4'-P energy: -29.098
bonds (distance) P-C4' energy: -31.026
flat angles C4'-P-C4' energy: -39.742
flat angles P-C4'-P energy: -21.509
tors. eta vs tors. theta energy: -41.716
Dist. restrs. and SS energy: 1.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -523.530439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.530439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.517572 (E_RNA)
where:
Base-Base interactions energy: -370.572
where: short stacking energy: -147.132
Base-Backbone interact. energy: 1.998
local terms energy: -155.943470
where:
bonds (distance) C4'-P energy: -22.152
bonds (distance) P-C4' energy: -36.445
flat angles C4'-P-C4' energy: -38.103
flat angles P-C4'-P energy: -23.798
tors. eta vs tors. theta energy: -35.446
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: 4, replica: 6
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -485.067140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.067140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.564499 (E_RNA)
where:
Base-Base interactions energy: -329.423
where: short stacking energy: -137.416
Base-Backbone interact. energy: -0.817
local terms energy: -155.325241
where:
bonds (distance) C4'-P energy: -26.414
bonds (distance) P-C4' energy: -36.025
flat angles C4'-P-C4' energy: -31.001
flat angles P-C4'-P energy: -20.682
tors. eta vs tors. theta energy: -41.203
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: 5
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -482.479379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.479379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.431804 (E_RNA)
where:
Base-Base interactions energy: -324.486
where: short stacking energy: -129.465
Base-Backbone interact. energy: -0.352
local terms energy: -160.593491
where:
bonds (distance) C4'-P energy: -28.572
bonds (distance) P-C4' energy: -36.152
flat angles C4'-P-C4' energy: -36.713
flat angles P-C4'-P energy: -22.927
tors. eta vs tors. theta energy: -36.229
Dist. restrs. and SS energy: 2.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -449.880458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.880458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.558050 (E_RNA)
where:
Base-Base interactions energy: -304.886
where: short stacking energy: -120.872
Base-Backbone interact. energy: -0.517
local terms energy: -145.154651
where:
bonds (distance) C4'-P energy: -30.503
bonds (distance) P-C4' energy: -31.771
flat angles C4'-P-C4' energy: -30.159
flat angles P-C4'-P energy: -20.795
tors. eta vs tors. theta energy: -31.927
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -431.907124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.907124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.217166 (E_RNA)
where:
Base-Base interactions energy: -311.322
where: short stacking energy: -118.064
Base-Backbone interact. energy: -0.565
local terms energy: -121.329780
where:
bonds (distance) C4'-P energy: -31.164
bonds (distance) P-C4' energy: -20.357
flat angles C4'-P-C4' energy: -28.548
flat angles P-C4'-P energy: -16.848
tors. eta vs tors. theta energy: -24.412
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: 8, replica: 8
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -413.342151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.342151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.435630 (E_RNA)
where:
Base-Base interactions energy: -281.922
where: short stacking energy: -107.311
Base-Backbone interact. energy: -0.844
local terms energy: -134.670344
where:
bonds (distance) C4'-P energy: -24.887
bonds (distance) P-C4' energy: -27.365
flat angles C4'-P-C4' energy: -34.442
flat angles P-C4'-P energy: -18.707
tors. eta vs tors. theta energy: -29.270
Dist. restrs. and SS energy: 4.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -413.998200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.998200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.648397 (E_RNA)
where:
Base-Base interactions energy: -291.090
where: short stacking energy: -112.266
Base-Backbone interact. energy: 1.330
local terms energy: -124.888988
where:
bonds (distance) C4'-P energy: -23.838
bonds (distance) P-C4' energy: -24.495
flat angles C4'-P-C4' energy: -38.004
flat angles P-C4'-P energy: -13.335
tors. eta vs tors. theta energy: -25.216
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: 1
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -434.391729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.391729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.839313 (E_RNA)
where:
Base-Base interactions energy: -299.799
where: short stacking energy: -115.086
Base-Backbone interact. energy: -3.531
local terms energy: -131.508752
where:
bonds (distance) C4'-P energy: -22.746
bonds (distance) P-C4' energy: -29.347
flat angles C4'-P-C4' energy: -30.794
flat angles P-C4'-P energy: -17.493
tors. eta vs tors. theta energy: -31.129
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: 10
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -546.254018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.254018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.451942 (E_RNA)
where:
Base-Base interactions energy: -387.097
where: short stacking energy: -144.415
Base-Backbone interact. energy: -0.281
local terms energy: -159.074240
where:
bonds (distance) C4'-P energy: -33.088
bonds (distance) P-C4' energy: -34.188
flat angles C4'-P-C4' energy: -30.196
flat angles P-C4'-P energy: -22.116
tors. eta vs tors. theta energy: -39.486
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -539.502569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.502569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.619879 (E_RNA)
where:
Base-Base interactions energy: -380.690
where: short stacking energy: -142.890
Base-Backbone interact. energy: 2.366
local terms energy: -161.296094
where:
bonds (distance) C4'-P energy: -30.205
bonds (distance) P-C4' energy: -35.336
flat angles C4'-P-C4' energy: -32.505
flat angles P-C4'-P energy: -21.730
tors. eta vs tors. theta energy: -41.520
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: 3, replica: 3
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -526.853314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.853314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.116936 (E_RNA)
where:
Base-Base interactions energy: -379.719
where: short stacking energy: -154.209
Base-Backbone interact. energy: 0.619
local terms energy: -148.016138
where:
bonds (distance) C4'-P energy: -32.244
bonds (distance) P-C4' energy: -34.850
flat angles C4'-P-C4' energy: -25.746
flat angles P-C4'-P energy: -23.006
tors. eta vs tors. theta energy: -32.170
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -484.811761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.811761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.497505 (E_RNA)
where:
Base-Base interactions energy: -333.289
where: short stacking energy: -127.198
Base-Backbone interact. energy: -0.958
local terms energy: -151.251120
where:
bonds (distance) C4'-P energy: -23.876
bonds (distance) P-C4' energy: -33.930
flat angles C4'-P-C4' energy: -33.100
flat angles P-C4'-P energy: -21.800
tors. eta vs tors. theta energy: -38.546
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -492.070844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.070844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.873052 (E_RNA)
where:
Base-Base interactions energy: -341.990
where: short stacking energy: -137.500
Base-Backbone interact. energy: -0.797
local terms energy: -150.086055
where:
bonds (distance) C4'-P energy: -32.187
bonds (distance) P-C4' energy: -24.023
flat angles C4'-P-C4' energy: -28.121
flat angles P-C4'-P energy: -24.184
tors. eta vs tors. theta energy: -41.572
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: 6, replica: 2
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -445.067822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.067822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.514233 (E_RNA)
where:
Base-Base interactions energy: -299.192
where: short stacking energy: -114.992
Base-Backbone interact. energy: -0.061
local terms energy: -146.260486
where:
bonds (distance) C4'-P energy: -31.388
bonds (distance) P-C4' energy: -36.769
flat angles C4'-P-C4' energy: -32.106
flat angles P-C4'-P energy: -17.445
tors. eta vs tors. theta energy: -28.553
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -457.471255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.471255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.055044 (E_RNA)
where:
Base-Base interactions energy: -317.761
where: short stacking energy: -124.409
Base-Backbone interact. energy: -1.970
local terms energy: -138.324185
where:
bonds (distance) C4'-P energy: -32.037
bonds (distance) P-C4' energy: -25.673
flat angles C4'-P-C4' energy: -31.129
flat angles P-C4'-P energy: -18.357
tors. eta vs tors. theta energy: -31.129
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -426.121623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.121623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.913409 (E_RNA)
where:
Base-Base interactions energy: -293.708
where: short stacking energy: -124.972
Base-Backbone interact. energy: -0.884
local terms energy: -132.321795
where:
bonds (distance) C4'-P energy: -26.422
bonds (distance) P-C4' energy: -25.278
flat angles C4'-P-C4' energy: -35.149
flat angles P-C4'-P energy: -12.008
tors. eta vs tors. theta energy: -33.465
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: 9
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -423.078999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.078999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.327370 (E_RNA)
where:
Base-Base interactions energy: -285.932
where: short stacking energy: -104.932
Base-Backbone interact. energy: 0.146
local terms energy: -137.541105
where:
bonds (distance) C4'-P energy: -29.520
bonds (distance) P-C4' energy: -22.176
flat angles C4'-P-C4' energy: -28.490
flat angles P-C4'-P energy: -19.221
tors. eta vs tors. theta energy: -38.134
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: 10, replica: 1
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -407.360109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.360109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.380954 (E_RNA)
where:
Base-Base interactions energy: -287.815
where: short stacking energy: -118.404
Base-Backbone interact. energy: -0.479
local terms energy: -120.087279
where:
bonds (distance) C4'-P energy: -26.400
bonds (distance) P-C4' energy: -19.676
flat angles C4'-P-C4' energy: -30.716
flat angles P-C4'-P energy: -11.650
tors. eta vs tors. theta energy: -31.645
Dist. restrs. and SS energy: 1.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -561.117157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.117157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.682925 (E_RNA)
where:
Base-Base interactions energy: -393.387
where: short stacking energy: -157.243
Base-Backbone interact. energy: -0.794
local terms energy: -169.501985
where:
bonds (distance) C4'-P energy: -33.292
bonds (distance) P-C4' energy: -31.298
flat angles C4'-P-C4' energy: -35.497
flat angles P-C4'-P energy: -25.096
tors. eta vs tors. theta energy: -44.320
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: 2, replica: 10
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -505.468562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.468562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.161014 (E_RNA)
where:
Base-Base interactions energy: -346.491
where: short stacking energy: -147.569
Base-Backbone interact. energy: -3.257
local terms energy: -156.412802
where:
bonds (distance) C4'-P energy: -24.983
bonds (distance) P-C4' energy: -27.697
flat angles C4'-P-C4' energy: -36.314
flat angles P-C4'-P energy: -29.092
tors. eta vs tors. theta energy: -38.327
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -513.895014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.895014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.941169 (E_RNA)
where:
Base-Base interactions energy: -364.886
where: short stacking energy: -141.408
Base-Backbone interact. energy: -0.510
local terms energy: -148.544296
where:
bonds (distance) C4'-P energy: -28.587
bonds (distance) P-C4' energy: -35.891
flat angles C4'-P-C4' energy: -31.382
flat angles P-C4'-P energy: -18.280
tors. eta vs tors. theta energy: -34.403
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -498.876300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.876300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.516412 (E_RNA)
where:
Base-Base interactions energy: -346.366
where: short stacking energy: -132.715
Base-Backbone interact. energy: -0.481
local terms energy: -154.669152
where:
bonds (distance) C4'-P energy: -33.221
bonds (distance) P-C4' energy: -31.354
flat angles C4'-P-C4' energy: -31.781
flat angles P-C4'-P energy: -16.172
tors. eta vs tors. theta energy: -42.142
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: 5, replica: 2
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -455.208306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.208306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.326306 (E_RNA)
where:
Base-Base interactions energy: -320.699
where: short stacking energy: -131.057
Base-Backbone interact. energy: -0.545
local terms energy: -135.081927
where:
bonds (distance) C4'-P energy: -27.485
bonds (distance) P-C4' energy: -30.569
flat angles C4'-P-C4' energy: -29.810
flat angles P-C4'-P energy: -15.345
tors. eta vs tors. theta energy: -31.874
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -474.186988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.186988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.625556 (E_RNA)
where:
Base-Base interactions energy: -323.717
where: short stacking energy: -131.830
Base-Backbone interact. energy: -0.632
local terms energy: -150.276021
where:
bonds (distance) C4'-P energy: -31.888
bonds (distance) P-C4' energy: -29.133
flat angles C4'-P-C4' energy: -28.431
flat angles P-C4'-P energy: -22.835
tors. eta vs tors. theta energy: -37.989
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: 7, replica: 4
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -440.943513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.943513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.313149 (E_RNA)
where:
Base-Base interactions energy: -304.864
where: short stacking energy: -105.269
Base-Backbone interact. energy: -0.568
local terms energy: -136.881261
where:
bonds (distance) C4'-P energy: -25.440
bonds (distance) P-C4' energy: -29.942
flat angles C4'-P-C4' energy: -33.128
flat angles P-C4'-P energy: -23.484
tors. eta vs tors. theta energy: -24.889
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: 8, replica: 8
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -424.571189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.571189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.753682 (E_RNA)
where:
Base-Base interactions energy: -296.184
where: short stacking energy: -104.339
Base-Backbone interact. energy: -1.065
local terms energy: -127.504441
where:
bonds (distance) C4'-P energy: -24.754
bonds (distance) P-C4' energy: -25.922
flat angles C4'-P-C4' energy: -31.693
flat angles P-C4'-P energy: -17.670
tors. eta vs tors. theta energy: -27.464
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: 9, replica: 9
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -401.704509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.704509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.249263 (E_RNA)
where:
Base-Base interactions energy: -281.887
where: short stacking energy: -107.852
Base-Backbone interact. energy: -0.522
local terms energy: -119.839937
where:
bonds (distance) C4'-P energy: -27.996
bonds (distance) P-C4' energy: -33.027
flat angles C4'-P-C4' energy: -23.777
flat angles P-C4'-P energy: -8.338
tors. eta vs tors. theta energy: -26.701
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: 268
Temperature: 1.350000
Total energy: -422.714686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.714686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.809228 (E_RNA)
where:
Base-Base interactions energy: -290.971
where: short stacking energy: -105.021
Base-Backbone interact. energy: -0.470
local terms energy: -132.368319
where:
bonds (distance) C4'-P energy: -26.459
bonds (distance) P-C4' energy: -25.528
flat angles C4'-P-C4' energy: -32.227
flat angles P-C4'-P energy: -14.228
tors. eta vs tors. theta energy: -33.925
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: 1, replica: 7
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -570.751494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.751494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.485534 (E_RNA)
where:
Base-Base interactions energy: -406.521
where: short stacking energy: -153.792
Base-Backbone interact. energy: 0.737
local terms energy: -165.702321
where:
bonds (distance) C4'-P energy: -31.062
bonds (distance) P-C4' energy: -34.278
flat angles C4'-P-C4' energy: -36.826
flat angles P-C4'-P energy: -21.822
tors. eta vs tors. theta energy: -41.713
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: 10
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -529.631646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.631646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.756488 (E_RNA)
where:
Base-Base interactions energy: -367.228
where: short stacking energy: -152.711
Base-Backbone interact. energy: -0.865
local terms energy: -161.663082
where:
bonds (distance) C4'-P energy: -27.917
bonds (distance) P-C4' energy: -32.106
flat angles C4'-P-C4' energy: -34.630
flat angles P-C4'-P energy: -23.974
tors. eta vs tors. theta energy: -43.036
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: 3
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -526.273861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.273861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.370965 (E_RNA)
where:
Base-Base interactions energy: -375.693
where: short stacking energy: -138.738
Base-Backbone interact. energy: -0.405
local terms energy: -150.272081
where:
bonds (distance) C4'-P energy: -33.814
bonds (distance) P-C4' energy: -33.300
flat angles C4'-P-C4' energy: -35.938
flat angles P-C4'-P energy: -10.011
tors. eta vs tors. theta energy: -37.211
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -487.435288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.435288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.056952 (E_RNA)
where:
Base-Base interactions energy: -327.625
where: short stacking energy: -129.151
Base-Backbone interact. energy: 0.860
local terms energy: -161.291846
where:
bonds (distance) C4'-P energy: -32.982
bonds (distance) P-C4' energy: -35.232
flat angles C4'-P-C4' energy: -29.517
flat angles P-C4'-P energy: -25.215
tors. eta vs tors. theta energy: -38.346
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: 5, replica: 2
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -457.316818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.316818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.567968 (E_RNA)
where:
Base-Base interactions energy: -299.752
where: short stacking energy: -102.814
Base-Backbone interact. energy: -0.318
local terms energy: -157.498195
where:
bonds (distance) C4'-P energy: -32.126
bonds (distance) P-C4' energy: -36.298
flat angles C4'-P-C4' energy: -32.411
flat angles P-C4'-P energy: -24.003
tors. eta vs tors. theta energy: -32.662
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: 5
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -450.047056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.047056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.711916 (E_RNA)
where:
Base-Base interactions energy: -310.677
where: short stacking energy: -121.174
Base-Backbone interact. energy: -2.064
local terms energy: -138.971389
where:
bonds (distance) C4'-P energy: -27.697
bonds (distance) P-C4' energy: -30.866
flat angles C4'-P-C4' energy: -33.337
flat angles P-C4'-P energy: -14.344
tors. eta vs tors. theta energy: -32.728
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: 7, replica: 4
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -446.070606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.070606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.840796 (E_RNA)
where:
Base-Base interactions energy: -300.795
where: short stacking energy: -118.098
Base-Backbone interact. energy: -0.367
local terms energy: -145.678682
where:
bonds (distance) C4'-P energy: -35.520
bonds (distance) P-C4' energy: -26.189
flat angles C4'-P-C4' energy: -31.975
flat angles P-C4'-P energy: -15.866
tors. eta vs tors. theta energy: -36.129
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: 8, replica: 8
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -426.464836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.464836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.228430 (E_RNA)
where:
Base-Base interactions energy: -290.040
where: short stacking energy: -113.983
Base-Backbone interact. energy: -0.534
local terms energy: -136.654495
where:
bonds (distance) C4'-P energy: -26.157
bonds (distance) P-C4' energy: -23.784
flat angles C4'-P-C4' energy: -29.567
flat angles P-C4'-P energy: -24.900
tors. eta vs tors. theta energy: -32.246
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: 9
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -413.198350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.198350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.796616 (E_RNA)
where:
Base-Base interactions energy: -265.707
where: short stacking energy: -97.317
Base-Backbone interact. energy: -0.603
local terms energy: -147.487080
where:
bonds (distance) C4'-P energy: -31.306
bonds (distance) P-C4' energy: -33.423
flat angles C4'-P-C4' energy: -31.952
flat angles P-C4'-P energy: -25.090
tors. eta vs tors. theta energy: -25.715
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: 1
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -407.291941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.291941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.486757 (E_RNA)
where:
Base-Base interactions energy: -291.626
where: short stacking energy: -113.183
Base-Backbone interact. energy: -0.784
local terms energy: -115.076388
where:
bonds (distance) C4'-P energy: -23.613
bonds (distance) P-C4' energy: -14.288
flat angles C4'-P-C4' energy: -20.296
flat angles P-C4'-P energy: -26.911
tors. eta vs tors. theta energy: -29.969
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: 1, replica: 7
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -565.695740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.695740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.392746 (E_RNA)
where:
Base-Base interactions energy: -406.290
where: short stacking energy: -146.467
Base-Backbone interact. energy: -1.983
local terms energy: -158.120197
where:
bonds (distance) C4'-P energy: -27.064
bonds (distance) P-C4' energy: -35.529
flat angles C4'-P-C4' energy: -33.975
flat angles P-C4'-P energy: -21.966
tors. eta vs tors. theta energy: -39.585
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: 10
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -535.310778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.310778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.628010 (E_RNA)
where:
Base-Base interactions energy: -371.958
where: short stacking energy: -147.191
Base-Backbone interact. energy: -0.774
local terms energy: -162.896083
where:
bonds (distance) C4'-P energy: -24.599
bonds (distance) P-C4' energy: -33.893
flat angles C4'-P-C4' energy: -39.473
flat angles P-C4'-P energy: -23.622
tors. eta vs tors. theta energy: -41.310
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -528.342849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.342849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.222954 (E_RNA)
where:
Base-Base interactions energy: -373.462
where: short stacking energy: -150.800
Base-Backbone interact. energy: -0.287
local terms energy: -155.473764
where:
bonds (distance) C4'-P energy: -32.778
bonds (distance) P-C4' energy: -26.589
flat angles C4'-P-C4' energy: -33.886
flat angles P-C4'-P energy: -21.776
tors. eta vs tors. theta energy: -40.445
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -483.859300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.859300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.001363 (E_RNA)
where:
Base-Base interactions energy: -325.233
where: short stacking energy: -132.677
Base-Backbone interact. energy: 0.082
local terms energy: -158.850495
where:
bonds (distance) C4'-P energy: -36.407
bonds (distance) P-C4' energy: -34.204
flat angles C4'-P-C4' energy: -32.555
flat angles P-C4'-P energy: -16.196
tors. eta vs tors. theta energy: -39.489
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: 2
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -447.186837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.186837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.369907 (E_RNA)
where:
Base-Base interactions energy: -303.698
where: short stacking energy: -116.235
Base-Backbone interact. energy: -0.330
local terms energy: -143.342761
where:
bonds (distance) C4'-P energy: -28.384
bonds (distance) P-C4' energy: -32.109
flat angles C4'-P-C4' energy: -32.074
flat angles P-C4'-P energy: -19.352
tors. eta vs tors. theta energy: -31.424
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: 5
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -451.532652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.532652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.169890 (E_RNA)
where:
Base-Base interactions energy: -314.676
where: short stacking energy: -120.886
Base-Backbone interact. energy: -0.402
local terms energy: -137.091835
where:
bonds (distance) C4'-P energy: -31.325
bonds (distance) P-C4' energy: -33.352
flat angles C4'-P-C4' energy: -25.252
flat angles P-C4'-P energy: -18.085
tors. eta vs tors. theta energy: -29.077
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: 7, replica: 8
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -429.496338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.496338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.504277 (E_RNA)
where:
Base-Base interactions energy: -291.327
where: short stacking energy: -117.342
Base-Backbone interact. energy: -2.148
local terms energy: -137.028913
where:
bonds (distance) C4'-P energy: -28.838
bonds (distance) P-C4' energy: -30.672
flat angles C4'-P-C4' energy: -32.333
flat angles P-C4'-P energy: -20.330
tors. eta vs tors. theta energy: -24.856
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: 8, replica: 4
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -431.358202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.358202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.499689 (E_RNA)
where:
Base-Base interactions energy: -292.078
where: short stacking energy: -110.837
Base-Backbone interact. energy: -2.228
local terms energy: -138.193835
where:
bonds (distance) C4'-P energy: -24.472
bonds (distance) P-C4' energy: -34.510
flat angles C4'-P-C4' energy: -23.281
flat angles P-C4'-P energy: -21.483
tors. eta vs tors. theta energy: -34.448
Dist. restrs. and SS energy: 1.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -410.806766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.806766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.130192 (E_RNA)
where:
Base-Base interactions energy: -277.578
where: short stacking energy: -106.796
Base-Backbone interact. energy: 0.491
local terms energy: -135.043379
where:
bonds (distance) C4'-P energy: -19.688
bonds (distance) P-C4' energy: -31.843
flat angles C4'-P-C4' energy: -28.222
flat angles P-C4'-P energy: -24.138
tors. eta vs tors. theta energy: -31.153
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: 10, replica: 9
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -423.309182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.309182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.900486 (E_RNA)
where:
Base-Base interactions energy: -287.548
where: short stacking energy: -122.043
Base-Backbone interact. energy: -0.154
local terms energy: -136.199123
where:
bonds (distance) C4'-P energy: -19.982
bonds (distance) P-C4' energy: -33.048
flat angles C4'-P-C4' energy: -35.128
flat angles P-C4'-P energy: -17.324
tors. eta vs tors. theta energy: -30.717
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: 1, replica: 7
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -573.947474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.947474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.858679 (E_RNA)
where:
Base-Base interactions energy: -405.176
where: short stacking energy: -152.201
Base-Backbone interact. energy: -0.604
local terms energy: -169.077962
where:
bonds (distance) C4'-P energy: -29.377
bonds (distance) P-C4' energy: -27.863
flat angles C4'-P-C4' energy: -41.948
flat angles P-C4'-P energy: -30.404
tors. eta vs tors. theta energy: -39.486
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -538.505871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.505871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.646575 (E_RNA)
where:
Base-Base interactions energy: -379.590
where: short stacking energy: -146.581
Base-Backbone interact. energy: -0.259
local terms energy: -158.797111
where:
bonds (distance) C4'-P energy: -32.389
bonds (distance) P-C4' energy: -32.730
flat angles C4'-P-C4' energy: -31.297
flat angles P-C4'-P energy: -24.345
tors. eta vs tors. theta energy: -38.037
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -531.179302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.179302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.894234 (E_RNA)
where:
Base-Base interactions energy: -374.881
where: short stacking energy: -145.781
Base-Backbone interact. energy: 0.831
local terms energy: -157.844626
where:
bonds (distance) C4'-P energy: -32.232
bonds (distance) P-C4' energy: -31.467
flat angles C4'-P-C4' energy: -33.583
flat angles P-C4'-P energy: -18.463
tors. eta vs tors. theta energy: -42.099
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: 6
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -499.396164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.396164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.719916 (E_RNA)
where:
Base-Base interactions energy: -341.554
where: short stacking energy: -138.390
Base-Backbone interact. energy: -1.463
local terms energy: -156.703097
where:
bonds (distance) C4'-P energy: -29.902
bonds (distance) P-C4' energy: -23.888
flat angles C4'-P-C4' energy: -36.127
flat angles P-C4'-P energy: -25.162
tors. eta vs tors. theta energy: -41.624
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: 5, replica: 2
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -459.301900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.301900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.598462 (E_RNA)
where:
Base-Base interactions energy: -333.259
where: short stacking energy: -130.344
Base-Backbone interact. energy: -0.595
local terms energy: -126.744436
where:
bonds (distance) C4'-P energy: -25.443
bonds (distance) P-C4' energy: -30.037
flat angles C4'-P-C4' energy: -30.449
flat angles P-C4'-P energy: -16.067
tors. eta vs tors. theta energy: -24.749
Dist. restrs. and SS energy: 1.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -475.154984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.154984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.617003 (E_RNA)
where:
Base-Base interactions energy: -336.525
where: short stacking energy: -136.537
Base-Backbone interact. energy: 0.875
local terms energy: -139.967111
where:
bonds (distance) C4'-P energy: -28.128
bonds (distance) P-C4' energy: -28.878
flat angles C4'-P-C4' energy: -38.758
flat angles P-C4'-P energy: -8.426
tors. eta vs tors. theta energy: -35.777
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: 7, replica: 8
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -438.475724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.475724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.484300 (E_RNA)
where:
Base-Base interactions energy: -303.239
where: short stacking energy: -114.934
Base-Backbone interact. energy: -0.148
local terms energy: -136.097128
where:
bonds (distance) C4'-P energy: -29.663
bonds (distance) P-C4' energy: -32.995
flat angles C4'-P-C4' energy: -23.150
flat angles P-C4'-P energy: -23.230
tors. eta vs tors. theta energy: -27.059
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: 8, replica: 1
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -415.440357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.440357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.952216 (E_RNA)
where:
Base-Base interactions energy: -302.554
where: short stacking energy: -110.348
Base-Backbone interact. energy: 0.481
local terms energy: -113.879892
where:
bonds (distance) C4'-P energy: -25.588
bonds (distance) P-C4' energy: -22.650
flat angles C4'-P-C4' energy: -28.511
flat angles P-C4'-P energy: -18.575
tors. eta vs tors. theta energy: -18.555
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -409.820632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.820632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.037168 (E_RNA)
where:
Base-Base interactions energy: -280.432
where: short stacking energy: -105.898
Base-Backbone interact. energy: 1.991
local terms energy: -131.596451
where:
bonds (distance) C4'-P energy: -25.091
bonds (distance) P-C4' energy: -30.251
flat angles C4'-P-C4' energy: -25.926
flat angles P-C4'-P energy: -19.175
tors. eta vs tors. theta energy: -31.154
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: 10, replica: 9
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -415.893459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.893459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.404537 (E_RNA)
where:
Base-Base interactions energy: -284.134
where: short stacking energy: -115.849
Base-Backbone interact. energy: 0.033
local terms energy: -132.303245
where:
bonds (distance) C4'-P energy: -21.599
bonds (distance) P-C4' energy: -31.606
flat angles C4'-P-C4' energy: -31.333
flat angles P-C4'-P energy: -15.037
tors. eta vs tors. theta energy: -32.729
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: 1, replica: 7
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -574.632259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.632259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.463891 (E_RNA)
where:
Base-Base interactions energy: -409.957
where: short stacking energy: -156.085
Base-Backbone interact. energy: -0.286
local terms energy: -165.221461
where:
bonds (distance) C4'-P energy: -27.684
bonds (distance) P-C4' energy: -32.753
flat angles C4'-P-C4' energy: -40.209
flat angles P-C4'-P energy: -20.053
tors. eta vs tors. theta energy: -44.524
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: 2, replica: 10
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -536.260432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.260432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.541690 (E_RNA)
where:
Base-Base interactions energy: -372.022
where: short stacking energy: -141.694
Base-Backbone interact. energy: -0.765
local terms energy: -163.754250
where:
bonds (distance) C4'-P energy: -35.380
bonds (distance) P-C4' energy: -30.744
flat angles C4'-P-C4' energy: -31.593
flat angles P-C4'-P energy: -25.596
tors. eta vs tors. theta energy: -40.442
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -514.511592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.511592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.449124 (E_RNA)
where:
Base-Base interactions energy: -354.391
where: short stacking energy: -152.540
Base-Backbone interact. energy: -0.712
local terms energy: -160.346291
where:
bonds (distance) C4'-P energy: -29.861
bonds (distance) P-C4' energy: -33.302
flat angles C4'-P-C4' energy: -33.553
flat angles P-C4'-P energy: -20.695
tors. eta vs tors. theta energy: -42.935
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: 3
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -512.807407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.807407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.630892 (E_RNA)
where:
Base-Base interactions energy: -352.763
where: short stacking energy: -153.904
Base-Backbone interact. energy: -0.826
local terms energy: -160.041436
where:
bonds (distance) C4'-P energy: -32.190
bonds (distance) P-C4' energy: -28.417
flat angles C4'-P-C4' energy: -35.334
flat angles P-C4'-P energy: -21.740
tors. eta vs tors. theta energy: -42.360
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -485.637006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.637006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.490337 (E_RNA)
where:
Base-Base interactions energy: -324.564
where: short stacking energy: -123.234
Base-Backbone interact. energy: -2.543
local terms energy: -159.383466
where:
bonds (distance) C4'-P energy: -29.317
bonds (distance) P-C4' energy: -33.238
flat angles C4'-P-C4' energy: -34.447
flat angles P-C4'-P energy: -18.393
tors. eta vs tors. theta energy: -43.989
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: 2
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -442.383483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.383483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.208081 (E_RNA)
where:
Base-Base interactions energy: -304.425
where: short stacking energy: -125.072
Base-Backbone interact. energy: 0.015
local terms energy: -138.798013
where:
bonds (distance) C4'-P energy: -26.051
bonds (distance) P-C4' energy: -24.267
flat angles C4'-P-C4' energy: -32.206
flat angles P-C4'-P energy: -24.008
tors. eta vs tors. theta energy: -32.266
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -429.731877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.731877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.920613 (E_RNA)
where:
Base-Base interactions energy: -285.683
where: short stacking energy: -117.783
Base-Backbone interact. energy: -0.816
local terms energy: -144.421787
where:
bonds (distance) C4'-P energy: -31.338
bonds (distance) P-C4' energy: -28.066
flat angles C4'-P-C4' energy: -31.683
flat angles P-C4'-P energy: -23.861
tors. eta vs tors. theta energy: -29.473
Dist. restrs. and SS energy: 1.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -439.404977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.404977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.144762 (E_RNA)
where:
Base-Base interactions energy: -296.573
where: short stacking energy: -119.738
Base-Backbone interact. energy: -0.596
local terms energy: -142.976755
where:
bonds (distance) C4'-P energy: -33.220
bonds (distance) P-C4' energy: -31.375
flat angles C4'-P-C4' energy: -27.720
flat angles P-C4'-P energy: -20.385
tors. eta vs tors. theta energy: -30.276
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: 4
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -423.441508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.441508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.002014 (E_RNA)
where:
Base-Base interactions energy: -296.322
where: short stacking energy: -101.178
Base-Backbone interact. energy: 1.805
local terms energy: -131.485125
where:
bonds (distance) C4'-P energy: -24.125
bonds (distance) P-C4' energy: -34.197
flat angles C4'-P-C4' energy: -29.890
flat angles P-C4'-P energy: -16.803
tors. eta vs tors. theta energy: -26.470
Dist. restrs. and SS energy: 2.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -396.347102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.347102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.140338 (E_RNA)
where:
Base-Base interactions energy: -268.268
where: short stacking energy: -95.959
Base-Backbone interact. energy: -0.435
local terms energy: -128.437678
where:
bonds (distance) C4'-P energy: -29.707
bonds (distance) P-C4' energy: -32.977
flat angles C4'-P-C4' energy: -31.394
flat angles P-C4'-P energy: -15.250
tors. eta vs tors. theta energy: -19.110
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: 7
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -572.436260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.436260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.493745 (E_RNA)
where:
Base-Base interactions energy: -402.975
where: short stacking energy: -155.021
Base-Backbone interact. energy: -1.029
local terms energy: -169.489874
where:
bonds (distance) C4'-P energy: -37.823
bonds (distance) P-C4' energy: -32.946
flat angles C4'-P-C4' energy: -34.532
flat angles P-C4'-P energy: -23.546
tors. eta vs tors. theta energy: -40.642
Dist. restrs. and SS energy: 1.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -536.009859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.009859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.070399 (E_RNA)
where:
Base-Base interactions energy: -367.242
where: short stacking energy: -148.825
Base-Backbone interact. energy: -1.920
local terms energy: -166.908647
where:
bonds (distance) C4'-P energy: -32.019
bonds (distance) P-C4' energy: -33.491
flat angles C4'-P-C4' energy: -35.163
flat angles P-C4'-P energy: -27.573
tors. eta vs tors. theta energy: -38.662
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -502.375870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.375870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.410961 (E_RNA)
where:
Base-Base interactions energy: -347.964
where: short stacking energy: -134.268
Base-Backbone interact. energy: -0.708
local terms energy: -154.738437
where:
bonds (distance) C4'-P energy: -30.583
bonds (distance) P-C4' energy: -31.776
flat angles C4'-P-C4' energy: -31.757
flat angles P-C4'-P energy: -20.354
tors. eta vs tors. theta energy: -40.269
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: 4, replica: 5
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -487.541988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.541988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.930762 (E_RNA)
where:
Base-Base interactions energy: -331.502
where: short stacking energy: -133.560
Base-Backbone interact. energy: 2.633
local terms energy: -159.061936
where:
bonds (distance) C4'-P energy: -31.222
bonds (distance) P-C4' energy: -25.799
flat angles C4'-P-C4' energy: -38.122
flat angles P-C4'-P energy: -26.806
tors. eta vs tors. theta energy: -37.114
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: 3
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -514.668072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.668072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.257577 (E_RNA)
where:
Base-Base interactions energy: -370.135
where: short stacking energy: -138.834
Base-Backbone interact. energy: 2.180
local terms energy: -147.302015
where:
bonds (distance) C4'-P energy: -25.768
bonds (distance) P-C4' energy: -26.556
flat angles C4'-P-C4' energy: -32.721
flat angles P-C4'-P energy: -21.125
tors. eta vs tors. theta energy: -41.132
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: 273
Temperature: 1.150000
Total energy: -444.566629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.566629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.183826 (E_RNA)
where:
Base-Base interactions energy: -309.829
where: short stacking energy: -121.706
Base-Backbone interact. energy: -1.066
local terms energy: -134.288156
where:
bonds (distance) C4'-P energy: -22.468
bonds (distance) P-C4' energy: -29.402
flat angles C4'-P-C4' energy: -34.947
flat angles P-C4'-P energy: -20.653
tors. eta vs tors. theta energy: -26.819
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: 7, replica: 2
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -430.816639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.816639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.148486 (E_RNA)
where:
Base-Base interactions energy: -295.374
where: short stacking energy: -122.359
Base-Backbone interact. energy: -0.260
local terms energy: -135.514657
where:
bonds (distance) C4'-P energy: -29.221
bonds (distance) P-C4' energy: -22.354
flat angles C4'-P-C4' energy: -31.581
flat angles P-C4'-P energy: -19.864
tors. eta vs tors. theta energy: -32.494
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -438.762590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.762590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.196352 (E_RNA)
where:
Base-Base interactions energy: -304.060
where: short stacking energy: -117.369
Base-Backbone interact. energy: -0.677
local terms energy: -134.459134
where:
bonds (distance) C4'-P energy: -27.055
bonds (distance) P-C4' energy: -28.880
flat angles C4'-P-C4' energy: -31.087
flat angles P-C4'-P energy: -15.707
tors. eta vs tors. theta energy: -31.730
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -418.338648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.338648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.203026 (E_RNA)
where:
Base-Base interactions energy: -293.377
where: short stacking energy: -119.566
Base-Backbone interact. energy: -1.229
local terms energy: -124.596385
where:
bonds (distance) C4'-P energy: -24.646
bonds (distance) P-C4' energy: -27.689
flat angles C4'-P-C4' energy: -26.666
flat angles P-C4'-P energy: -13.687
tors. eta vs tors. theta energy: -31.908
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: 9
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -395.674643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.674643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.980752 (E_RNA)
where:
Base-Base interactions energy: -274.832
where: short stacking energy: -106.728
Base-Backbone interact. energy: -1.455
local terms energy: -119.693794
where:
bonds (distance) C4'-P energy: -27.022
bonds (distance) P-C4' energy: -25.542
flat angles C4'-P-C4' energy: -28.296
flat angles P-C4'-P energy: -17.390
tors. eta vs tors. theta energy: -21.444
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: 1, replica: 10
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -534.503648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.503648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.588963 (E_RNA)
where:
Base-Base interactions energy: -363.254
where: short stacking energy: -133.495
Base-Backbone interact. energy: -0.650
local terms energy: -170.684645
where:
bonds (distance) C4'-P energy: -32.856
bonds (distance) P-C4' energy: -35.787
flat angles C4'-P-C4' energy: -39.048
flat angles P-C4'-P energy: -23.783
tors. eta vs tors. theta energy: -39.210
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: 7
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -550.403014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.403014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.724760 (E_RNA)
where:
Base-Base interactions energy: -379.446
where: short stacking energy: -143.165
Base-Backbone interact. energy: -0.622
local terms energy: -170.656825
where:
bonds (distance) C4'-P energy: -33.724
bonds (distance) P-C4' energy: -34.706
flat angles C4'-P-C4' energy: -39.870
flat angles P-C4'-P energy: -20.483
tors. eta vs tors. theta energy: -41.874
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: 3, replica: 6
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -505.166598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.166598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.607347 (E_RNA)
where:
Base-Base interactions energy: -330.411
where: short stacking energy: -138.061
Base-Backbone interact. energy: -0.910
local terms energy: -174.286416
where:
bonds (distance) C4'-P energy: -34.921
bonds (distance) P-C4' energy: -37.116
flat angles C4'-P-C4' energy: -35.404
flat angles P-C4'-P energy: -21.779
tors. eta vs tors. theta energy: -45.067
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -498.961945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.961945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.526295 (E_RNA)
where:
Base-Base interactions energy: -352.446
where: short stacking energy: -143.647
Base-Backbone interact. energy: 0.490
local terms energy: -147.570429
where:
bonds (distance) C4'-P energy: -26.934
bonds (distance) P-C4' energy: -27.728
flat angles C4'-P-C4' energy: -28.122
flat angles P-C4'-P energy: -24.319
tors. eta vs tors. theta energy: -40.467
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -475.255190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.255190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.560780 (E_RNA)
where:
Base-Base interactions energy: -334.718
where: short stacking energy: -135.727
Base-Backbone interact. energy: 0.106
local terms energy: -141.948907
where:
bonds (distance) C4'-P energy: -27.846
bonds (distance) P-C4' energy: -31.995
flat angles C4'-P-C4' energy: -28.442
flat angles P-C4'-P energy: -17.182
tors. eta vs tors. theta energy: -36.483
Dist. restrs. and SS energy: 1.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -441.386778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.386778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.849929 (E_RNA)
where:
Base-Base interactions energy: -304.133
where: short stacking energy: -115.033
Base-Backbone interact. energy: 0.176
local terms energy: -137.892885
where:
bonds (distance) C4'-P energy: -31.172
bonds (distance) P-C4' energy: -31.927
flat angles C4'-P-C4' energy: -29.973
flat angles P-C4'-P energy: -17.826
tors. eta vs tors. theta energy: -26.996
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -437.713257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.713257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.371331 (E_RNA)
where:
Base-Base interactions energy: -302.560
where: short stacking energy: -121.878
Base-Backbone interact. energy: -0.485
local terms energy: -135.325939
where:
bonds (distance) C4'-P energy: -30.899
bonds (distance) P-C4' energy: -27.925
flat angles C4'-P-C4' energy: -34.836
flat angles P-C4'-P energy: -9.618
tors. eta vs tors. theta energy: -32.048
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: 2
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -429.765487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.765487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.004943 (E_RNA)
where:
Base-Base interactions energy: -286.862
where: short stacking energy: -124.162
Base-Backbone interact. energy: -0.644
local terms energy: -142.499072
where:
bonds (distance) C4'-P energy: -31.890
bonds (distance) P-C4' energy: -32.821
flat angles C4'-P-C4' energy: -28.228
flat angles P-C4'-P energy: -17.335
tors. eta vs tors. theta energy: -32.225
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: 4
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -421.296708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.296708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.029526 (E_RNA)
where:
Base-Base interactions energy: -292.636
where: short stacking energy: -126.797
Base-Backbone interact. energy: 3.924
local terms energy: -133.317344
where:
bonds (distance) C4'-P energy: -24.470
bonds (distance) P-C4' energy: -22.840
flat angles C4'-P-C4' energy: -28.225
flat angles P-C4'-P energy: -23.802
tors. eta vs tors. theta energy: -33.980
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -382.423375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.423375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.809107 (E_RNA)
where:
Base-Base interactions energy: -254.752
where: short stacking energy: -102.125
Base-Backbone interact. energy: -0.606
local terms energy: -128.450417
where:
bonds (distance) C4'-P energy: -24.816
bonds (distance) P-C4' energy: -32.478
flat angles C4'-P-C4' energy: -30.809
flat angles P-C4'-P energy: -13.850
tors. eta vs tors. theta energy: -26.497
Dist. restrs. and SS energy: 1.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -546.526945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.526945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.722543 (E_RNA)
where:
Base-Base interactions energy: -376.584
where: short stacking energy: -148.101
Base-Backbone interact. energy: -0.096
local terms energy: -170.042561
where:
bonds (distance) C4'-P energy: -37.598
bonds (distance) P-C4' energy: -32.050
flat angles C4'-P-C4' energy: -38.233
flat angles P-C4'-P energy: -17.510
tors. eta vs tors. theta energy: -44.651
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: 6
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -524.072515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.072515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.308671 (E_RNA)
where:
Base-Base interactions energy: -357.985
where: short stacking energy: -149.307
Base-Backbone interact. energy: -0.423
local terms energy: -165.900929
where:
bonds (distance) C4'-P energy: -29.742
bonds (distance) P-C4' energy: -32.155
flat angles C4'-P-C4' energy: -31.756
flat angles P-C4'-P energy: -29.016
tors. eta vs tors. theta energy: -43.231
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: 7
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -529.115546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.115546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.861887 (E_RNA)
where:
Base-Base interactions energy: -365.793
where: short stacking energy: -156.023
Base-Backbone interact. energy: -0.033
local terms energy: -164.036759
where:
bonds (distance) C4'-P energy: -33.309
bonds (distance) P-C4' energy: -30.933
flat angles C4'-P-C4' energy: -35.621
flat angles P-C4'-P energy: -25.594
tors. eta vs tors. theta energy: -38.580
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: 4, replica: 5
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -508.497294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.497294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.988120 (E_RNA)
where:
Base-Base interactions energy: -351.372
where: short stacking energy: -146.574
Base-Backbone interact. energy: -0.775
local terms energy: -156.841063
where:
bonds (distance) C4'-P energy: -29.576
bonds (distance) P-C4' energy: -30.375
flat angles C4'-P-C4' energy: -34.407
flat angles P-C4'-P energy: -22.318
tors. eta vs tors. theta energy: -40.165
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -488.203464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.203464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.080501 (E_RNA)
where:
Base-Base interactions energy: -339.185
where: short stacking energy: -134.274
Base-Backbone interact. energy: 0.708
local terms energy: -150.603796
where:
bonds (distance) C4'-P energy: -26.904
bonds (distance) P-C4' energy: -33.177
flat angles C4'-P-C4' energy: -34.709
flat angles P-C4'-P energy: -18.758
tors. eta vs tors. theta energy: -37.056
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: 6, replica: 8
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -450.331480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.331480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.406947 (E_RNA)
where:
Base-Base interactions energy: -313.768
where: short stacking energy: -115.335
Base-Backbone interact. energy: -0.565
local terms energy: -136.073839
where:
bonds (distance) C4'-P energy: -32.761
bonds (distance) P-C4' energy: -22.949
flat angles C4'-P-C4' energy: -34.130
flat angles P-C4'-P energy: -17.646
tors. eta vs tors. theta energy: -28.589
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -460.440102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.440102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.906696 (E_RNA)
where:
Base-Base interactions energy: -320.099
where: short stacking energy: -129.604
Base-Backbone interact. energy: 3.062
local terms energy: -143.869891
where:
bonds (distance) C4'-P energy: -27.442
bonds (distance) P-C4' energy: -32.837
flat angles C4'-P-C4' energy: -32.970
flat angles P-C4'-P energy: -14.192
tors. eta vs tors. theta energy: -36.429
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -431.060332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.060332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.699720 (E_RNA)
where:
Base-Base interactions energy: -293.508
where: short stacking energy: -113.627
Base-Backbone interact. energy: -0.155
local terms energy: -138.036089
where:
bonds (distance) C4'-P energy: -30.926
bonds (distance) P-C4' energy: -24.615
flat angles C4'-P-C4' energy: -33.302
flat angles P-C4'-P energy: -21.917
tors. eta vs tors. theta energy: -27.275
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -410.376393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.376393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.353517 (E_RNA)
where:
Base-Base interactions energy: -294.723
where: short stacking energy: -114.906
Base-Backbone interact. energy: -2.346
local terms energy: -114.284234
where:
bonds (distance) C4'-P energy: -22.167
bonds (distance) P-C4' energy: -23.520
flat angles C4'-P-C4' energy: -25.894
flat angles P-C4'-P energy: -16.113
tors. eta vs tors. theta energy: -26.591
Dist. restrs. and SS energy: 0.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -408.085651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.085651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.553242 (E_RNA)
where:
Base-Base interactions energy: -278.186
where: short stacking energy: -96.222
Base-Backbone interact. energy: 6.180
local terms energy: -136.547028
where:
bonds (distance) C4'-P energy: -29.881
bonds (distance) P-C4' energy: -33.058
flat angles C4'-P-C4' energy: -33.366
flat angles P-C4'-P energy: -17.537
tors. eta vs tors. theta energy: -22.705
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: 6
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -529.446799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.446799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.370665 (E_RNA)
where:
Base-Base interactions energy: -366.151
where: short stacking energy: -149.805
Base-Backbone interact. energy: -0.640
local terms energy: -163.579198
where:
bonds (distance) C4'-P energy: -30.210
bonds (distance) P-C4' energy: -34.041
flat angles C4'-P-C4' energy: -37.500
flat angles P-C4'-P energy: -21.259
tors. eta vs tors. theta energy: -40.568
Dist. restrs. and SS energy: 0.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -528.127603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.127603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.474250 (E_RNA)
where:
Base-Base interactions energy: -353.525
where: short stacking energy: -154.496
Base-Backbone interact. energy: -1.353
local terms energy: -173.596114
where:
bonds (distance) C4'-P energy: -36.736
bonds (distance) P-C4' energy: -27.853
flat angles C4'-P-C4' energy: -37.564
flat angles P-C4'-P energy: -22.659
tors. eta vs tors. theta energy: -48.784
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -531.862157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.862157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.390559 (E_RNA)
where:
Base-Base interactions energy: -366.181
where: short stacking energy: -145.429
Base-Backbone interact. energy: -0.951
local terms energy: -165.258299
where:
bonds (distance) C4'-P energy: -32.796
bonds (distance) P-C4' energy: -31.313
flat angles C4'-P-C4' energy: -37.918
flat angles P-C4'-P energy: -23.027
tors. eta vs tors. theta energy: -40.205
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -495.052858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.052858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.873437 (E_RNA)
where:
Base-Base interactions energy: -345.159
where: short stacking energy: -134.122
Base-Backbone interact. energy: -1.680
local terms energy: -149.034632
where:
bonds (distance) C4'-P energy: -34.694
bonds (distance) P-C4' energy: -27.825
flat angles C4'-P-C4' energy: -31.254
flat angles P-C4'-P energy: -19.215
tors. eta vs tors. theta energy: -36.046
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: 3
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -509.093378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.093378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.810874 (E_RNA)
where:
Base-Base interactions energy: -348.703
where: short stacking energy: -124.176
Base-Backbone interact. energy: 0.082
local terms energy: -161.189695
where:
bonds (distance) C4'-P energy: -39.389
bonds (distance) P-C4' energy: -31.482
flat angles C4'-P-C4' energy: -35.503
flat angles P-C4'-P energy: -24.597
tors. eta vs tors. theta energy: -30.219
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -465.010551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.010551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.313560 (E_RNA)
where:
Base-Base interactions energy: -315.239
where: short stacking energy: -123.880
Base-Backbone interact. energy: -0.728
local terms energy: -150.346185
where:
bonds (distance) C4'-P energy: -30.552
bonds (distance) P-C4' energy: -29.342
flat angles C4'-P-C4' energy: -37.166
flat angles P-C4'-P energy: -18.097
tors. eta vs tors. theta energy: -35.190
Dist. restrs. and SS energy: 1.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -407.885050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.885050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.323670 (E_RNA)
where:
Base-Base interactions energy: -272.925
where: short stacking energy: -105.299
Base-Backbone interact. energy: -0.302
local terms energy: -135.096697
where:
bonds (distance) C4'-P energy: -33.876
bonds (distance) P-C4' energy: -30.917
flat angles C4'-P-C4' energy: -28.502
flat angles P-C4'-P energy: -17.992
tors. eta vs tors. theta energy: -23.810
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: 1
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -432.768297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.768297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.125619 (E_RNA)
where:
Base-Base interactions energy: -300.792
where: short stacking energy: -126.174
Base-Backbone interact. energy: -0.552
local terms energy: -131.781852
where:
bonds (distance) C4'-P energy: -17.994
bonds (distance) P-C4' energy: -29.205
flat angles C4'-P-C4' energy: -34.177
flat angles P-C4'-P energy: -18.769
tors. eta vs tors. theta energy: -31.637
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -399.848187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.848187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.219954 (E_RNA)
where:
Base-Base interactions energy: -283.165
where: short stacking energy: -92.877
Base-Backbone interact. energy: 0.011
local terms energy: -117.066558
where:
bonds (distance) C4'-P energy: -24.088
bonds (distance) P-C4' energy: -24.286
flat angles C4'-P-C4' energy: -23.693
flat angles P-C4'-P energy: -19.843
tors. eta vs tors. theta energy: -25.157
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: 10, replica: 4
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -407.842317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.842317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.639486 (E_RNA)
where:
Base-Base interactions energy: -291.562
where: short stacking energy: -104.217
Base-Backbone interact. energy: -0.548
local terms energy: -116.529910
where:
bonds (distance) C4'-P energy: -26.024
bonds (distance) P-C4' energy: -17.122
flat angles C4'-P-C4' energy: -27.759
flat angles P-C4'-P energy: -20.634
tors. eta vs tors. theta energy: -24.990
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -546.287843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.287843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.760671 (E_RNA)
where:
Base-Base interactions energy: -377.634
where: short stacking energy: -158.698
Base-Backbone interact. energy: -0.434
local terms energy: -168.692253
where:
bonds (distance) C4'-P energy: -34.082
bonds (distance) P-C4' energy: -33.884
flat angles C4'-P-C4' energy: -31.659
flat angles P-C4'-P energy: -23.602
tors. eta vs tors. theta energy: -45.465
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -520.458045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.458045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.729647 (E_RNA)
where:
Base-Base interactions energy: -349.777
where: short stacking energy: -132.826
Base-Backbone interact. energy: -1.393
local terms energy: -169.559528
where:
bonds (distance) C4'-P energy: -32.285
bonds (distance) P-C4' energy: -35.444
flat angles C4'-P-C4' energy: -33.456
flat angles P-C4'-P energy: -24.990
tors. eta vs tors. theta energy: -43.384
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -515.987747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.987747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.528543 (E_RNA)
where:
Base-Base interactions energy: -359.928
where: short stacking energy: -143.940
Base-Backbone interact. energy: -1.689
local terms energy: -154.911242
where:
bonds (distance) C4'-P energy: -25.589
bonds (distance) P-C4' energy: -35.182
flat angles C4'-P-C4' energy: -33.517
flat angles P-C4'-P energy: -23.817
tors. eta vs tors. theta energy: -36.807
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: 4, replica: 3
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -512.018456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.018456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.732653 (E_RNA)
where:
Base-Base interactions energy: -351.843
where: short stacking energy: -130.081
Base-Backbone interact. energy: -1.219
local terms energy: -159.670343
where:
bonds (distance) C4'-P energy: -36.969
bonds (distance) P-C4' energy: -30.555
flat angles C4'-P-C4' energy: -36.974
flat angles P-C4'-P energy: -17.697
tors. eta vs tors. theta energy: -37.475
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: 277
Temperature: 1.100000
Total energy: -468.035120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.035120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.407067 (E_RNA)
where:
Base-Base interactions energy: -321.494
where: short stacking energy: -120.298
Base-Backbone interact. energy: -0.761
local terms energy: -146.151950
where:
bonds (distance) C4'-P energy: -32.618
bonds (distance) P-C4' energy: -31.480
flat angles C4'-P-C4' energy: -29.761
flat angles P-C4'-P energy: -22.628
tors. eta vs tors. theta energy: -29.665
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: 6, replica: 8
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -478.416846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.416846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.213747 (E_RNA)
where:
Base-Base interactions energy: -327.667
where: short stacking energy: -132.279
Base-Backbone interact. energy: -1.128
local terms energy: -150.418890
where:
bonds (distance) C4'-P energy: -25.183
bonds (distance) P-C4' energy: -35.632
flat angles C4'-P-C4' energy: -32.043
flat angles P-C4'-P energy: -19.929
tors. eta vs tors. theta energy: -37.631
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: 277
Temperature: 1.200000
Total energy: -423.153949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.153949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.416154 (E_RNA)
where:
Base-Base interactions energy: -290.715
where: short stacking energy: -117.496
Base-Backbone interact. energy: -0.654
local terms energy: -132.047022
where:
bonds (distance) C4'-P energy: -22.753
bonds (distance) P-C4' energy: -33.269
flat angles C4'-P-C4' energy: -23.815
flat angles P-C4'-P energy: -20.010
tors. eta vs tors. theta energy: -32.200
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: 9
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -463.449958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.449958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.036639 (E_RNA)
where:
Base-Base interactions energy: -317.248
where: short stacking energy: -131.881
Base-Backbone interact. energy: -1.024
local terms energy: -145.763945
where:
bonds (distance) C4'-P energy: -36.401
bonds (distance) P-C4' energy: -30.939
flat angles C4'-P-C4' energy: -33.071
flat angles P-C4'-P energy: -10.561
tors. eta vs tors. theta energy: -34.792
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -418.936111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.936111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.247833 (E_RNA)
where:
Base-Base interactions energy: -290.726
where: short stacking energy: -114.710
Base-Backbone interact. energy: -0.339
local terms energy: -128.182735
where:
bonds (distance) C4'-P energy: -22.893
bonds (distance) P-C4' energy: -28.012
flat angles C4'-P-C4' energy: -22.611
flat angles P-C4'-P energy: -22.903
tors. eta vs tors. theta energy: -31.763
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -388.649822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.649822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.268931 (E_RNA)
where:
Base-Base interactions energy: -265.486
where: short stacking energy: -95.908
Base-Backbone interact. energy: -0.654
local terms energy: -123.128602
where:
bonds (distance) C4'-P energy: -30.501
bonds (distance) P-C4' energy: -31.159
flat angles C4'-P-C4' energy: -26.100
flat angles P-C4'-P energy: -15.024
tors. eta vs tors. theta energy: -20.344
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: 6
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -549.600312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.600312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.081218 (E_RNA)
where:
Base-Base interactions energy: -362.786
where: short stacking energy: -150.538
Base-Backbone interact. energy: 0.171
local terms energy: -187.466440
where:
bonds (distance) C4'-P energy: -37.047
bonds (distance) P-C4' energy: -36.717
flat angles C4'-P-C4' energy: -41.174
flat angles P-C4'-P energy: -22.348
tors. eta vs tors. theta energy: -50.180
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -520.041195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.041195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.260376 (E_RNA)
where:
Base-Base interactions energy: -349.761
where: short stacking energy: -143.066
Base-Backbone interact. energy: -1.213
local terms energy: -169.286308
where:
bonds (distance) C4'-P energy: -33.073
bonds (distance) P-C4' energy: -34.980
flat angles C4'-P-C4' energy: -34.657
flat angles P-C4'-P energy: -23.363
tors. eta vs tors. theta energy: -43.213
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: 278
Temperature: 1.000000
Total energy: -517.693243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.693243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.451021 (E_RNA)
where:
Base-Base interactions energy: -356.140
where: short stacking energy: -132.348
Base-Backbone interact. energy: -0.782
local terms energy: -161.528156
where:
bonds (distance) C4'-P energy: -33.842
bonds (distance) P-C4' energy: -36.669
flat angles C4'-P-C4' energy: -29.975
flat angles P-C4'-P energy: -23.010
tors. eta vs tors. theta energy: -38.033
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -519.607907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.607907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.683028 (E_RNA)
where:
Base-Base interactions energy: -363.413
where: short stacking energy: -137.798
Base-Backbone interact. energy: 0.584
local terms energy: -156.854175
where:
bonds (distance) C4'-P energy: -34.414
bonds (distance) P-C4' energy: -31.907
flat angles C4'-P-C4' energy: -31.856
flat angles P-C4'-P energy: -22.391
tors. eta vs tors. theta energy: -36.286
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -504.640193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.640193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.513068 (E_RNA)
where:
Base-Base interactions energy: -351.887
where: short stacking energy: -138.959
Base-Backbone interact. energy: -0.813
local terms energy: -152.812841
where:
bonds (distance) C4'-P energy: -25.670
bonds (distance) P-C4' energy: -32.128
flat angles C4'-P-C4' energy: -38.188
flat angles P-C4'-P energy: -18.644
tors. eta vs tors. theta energy: -38.183
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -470.446912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.446912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.195495 (E_RNA)
where:
Base-Base interactions energy: -320.801
where: short stacking energy: -140.142
Base-Backbone interact. energy: 0.337
local terms energy: -150.731588
where:
bonds (distance) C4'-P energy: -26.876
bonds (distance) P-C4' energy: -28.321
flat angles C4'-P-C4' energy: -34.577
flat angles P-C4'-P energy: -20.069
tors. eta vs tors. theta energy: -40.889
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: 7, replica: 9
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -441.070060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.070060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.265192 (E_RNA)
where:
Base-Base interactions energy: -305.336
where: short stacking energy: -102.582
Base-Backbone interact. energy: -0.335
local terms energy: -135.594227
where:
bonds (distance) C4'-P energy: -28.765
bonds (distance) P-C4' energy: -28.282
flat angles C4'-P-C4' energy: -30.264
flat angles P-C4'-P energy: -21.534
tors. eta vs tors. theta energy: -26.750
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: 8, replica: 2
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -434.402053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.402053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.036335 (E_RNA)
where:
Base-Base interactions energy: -294.551
where: short stacking energy: -119.158
Base-Backbone interact. energy: -0.305
local terms energy: -141.180287
where:
bonds (distance) C4'-P energy: -24.568
bonds (distance) P-C4' energy: -29.843
flat angles C4'-P-C4' energy: -35.771
flat angles P-C4'-P energy: -20.204
tors. eta vs tors. theta energy: -30.795
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: 9, replica: 4
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -411.089605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.089605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.474533 (E_RNA)
where:
Base-Base interactions energy: -281.239
where: short stacking energy: -106.029
Base-Backbone interact. energy: 0.511
local terms energy: -130.747378
where:
bonds (distance) C4'-P energy: -28.966
bonds (distance) P-C4' energy: -26.972
flat angles C4'-P-C4' energy: -26.964
flat angles P-C4'-P energy: -20.870
tors. eta vs tors. theta energy: -26.975
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: 10, replica: 1
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -420.576611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.576611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.862119 (E_RNA)
where:
Base-Base interactions energy: -286.944
where: short stacking energy: -110.712
Base-Backbone interact. energy: -0.658
local terms energy: -133.259975
where:
bonds (distance) C4'-P energy: -28.905
bonds (distance) P-C4' energy: -21.625
flat angles C4'-P-C4' energy: -29.520
flat angles P-C4'-P energy: -17.114
tors. eta vs tors. theta energy: -36.097
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: 1, replica: 6
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -538.890565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.890565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.365292 (E_RNA)
where:
Base-Base interactions energy: -361.263
where: short stacking energy: -153.146
Base-Backbone interact. energy: -0.576
local terms energy: -177.526472
where:
bonds (distance) C4'-P energy: -33.599
bonds (distance) P-C4' energy: -35.886
flat angles C4'-P-C4' energy: -36.773
flat angles P-C4'-P energy: -29.405
tors. eta vs tors. theta energy: -41.863
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: 10
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -504.976668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.976668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.407021 (E_RNA)
where:
Base-Base interactions energy: -339.697
where: short stacking energy: -154.910
Base-Backbone interact. energy: -0.290
local terms energy: -165.420041
where:
bonds (distance) C4'-P energy: -27.051
bonds (distance) P-C4' energy: -36.671
flat angles C4'-P-C4' energy: -39.192
flat angles P-C4'-P energy: -19.525
tors. eta vs tors. theta energy: -42.981
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -530.178117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.178117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.384049 (E_RNA)
where:
Base-Base interactions energy: -363.396
where: short stacking energy: -146.249
Base-Backbone interact. energy: -1.699
local terms energy: -165.289338
where:
bonds (distance) C4'-P energy: -36.486
bonds (distance) P-C4' energy: -29.196
flat angles C4'-P-C4' energy: -38.579
flat angles P-C4'-P energy: -23.755
tors. eta vs tors. theta energy: -37.273
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: 4, replica: 8
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -507.825096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.825096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.715622 (E_RNA)
where:
Base-Base interactions energy: -359.317
where: short stacking energy: -141.918
Base-Backbone interact. energy: -1.191
local terms energy: -148.207481
where:
bonds (distance) C4'-P energy: -29.711
bonds (distance) P-C4' energy: -25.167
flat angles C4'-P-C4' energy: -34.715
flat angles P-C4'-P energy: -14.840
tors. eta vs tors. theta energy: -43.773
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: 3
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -507.926364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.926364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.109963 (E_RNA)
where:
Base-Base interactions energy: -372.613
where: short stacking energy: -150.595
Base-Backbone interact. energy: -0.441
local terms energy: -135.055680
where:
bonds (distance) C4'-P energy: -27.561
bonds (distance) P-C4' energy: -26.641
flat angles C4'-P-C4' energy: -29.830
flat angles P-C4'-P energy: -10.942
tors. eta vs tors. theta energy: -40.082
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: 5
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -492.662071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.662071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.057740 (E_RNA)
where:
Base-Base interactions energy: -336.649
where: short stacking energy: -140.153
Base-Backbone interact. energy: -1.653
local terms energy: -154.755133
where:
bonds (distance) C4'-P energy: -28.683
bonds (distance) P-C4' energy: -25.536
flat angles C4'-P-C4' energy: -37.145
flat angles P-C4'-P energy: -25.107
tors. eta vs tors. theta energy: -38.285
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -437.975863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.975863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.293196 (E_RNA)
where:
Base-Base interactions energy: -303.167
where: short stacking energy: -109.076
Base-Backbone interact. energy: -1.644
local terms energy: -133.481987
where:
bonds (distance) C4'-P energy: -19.110
bonds (distance) P-C4' energy: -32.926
flat angles C4'-P-C4' energy: -30.776
flat angles P-C4'-P energy: -22.377
tors. eta vs tors. theta energy: -28.293
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: 8, replica: 4
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -449.851485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.851485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.739544 (E_RNA)
where:
Base-Base interactions energy: -300.477
where: short stacking energy: -117.589
Base-Backbone interact. energy: -0.704
local terms energy: -149.558055
where:
bonds (distance) C4'-P energy: -27.159
bonds (distance) P-C4' energy: -38.533
flat angles C4'-P-C4' energy: -34.155
flat angles P-C4'-P energy: -22.040
tors. eta vs tors. theta energy: -27.672
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -407.472438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.472438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.144289 (E_RNA)
where:
Base-Base interactions energy: -285.182
where: short stacking energy: -119.952
Base-Backbone interact. energy: 0.907
local terms energy: -124.868665
where:
bonds (distance) C4'-P energy: -22.198
bonds (distance) P-C4' energy: -27.769
flat angles C4'-P-C4' energy: -32.872
flat angles P-C4'-P energy: -18.054
tors. eta vs tors. theta energy: -23.975
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: 10, replica: 1
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -409.611983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.611983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.666090 (E_RNA)
where:
Base-Base interactions energy: -276.076
where: short stacking energy: -94.925
Base-Backbone interact. energy: -0.726
local terms energy: -133.864514
where:
bonds (distance) C4'-P energy: -26.035
bonds (distance) P-C4' energy: -39.086
flat angles C4'-P-C4' energy: -30.929
flat angles P-C4'-P energy: -18.879
tors. eta vs tors. theta energy: -18.935
Dist. restrs. and SS energy: 1.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -540.122437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.122437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.573643 (E_RNA)
where:
Base-Base interactions energy: -361.462
where: short stacking energy: -152.487
Base-Backbone interact. energy: -0.319
local terms energy: -178.792543
where:
bonds (distance) C4'-P energy: -29.249
bonds (distance) P-C4' energy: -40.244
flat angles C4'-P-C4' energy: -40.797
flat angles P-C4'-P energy: -23.728
tors. eta vs tors. theta energy: -44.775
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: 10
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -509.926822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.926822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.369967 (E_RNA)
where:
Base-Base interactions energy: -348.047
where: short stacking energy: -146.345
Base-Backbone interact. energy: -2.852
local terms energy: -159.471195
where:
bonds (distance) C4'-P energy: -33.374
bonds (distance) P-C4' energy: -33.970
flat angles C4'-P-C4' energy: -34.907
flat angles P-C4'-P energy: -17.591
tors. eta vs tors. theta energy: -39.629
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: 3, replica: 7
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -520.715393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.715393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.343419 (E_RNA)
where:
Base-Base interactions energy: -365.212
where: short stacking energy: -143.208
Base-Backbone interact. energy: -1.152
local terms energy: -154.978757
where:
bonds (distance) C4'-P energy: -32.065
bonds (distance) P-C4' energy: -31.809
flat angles C4'-P-C4' energy: -33.362
flat angles P-C4'-P energy: -19.367
tors. eta vs tors. theta energy: -38.376
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: 280
Temperature: 1.050000
Total energy: -510.213888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.213888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.813458 (E_RNA)
where:
Base-Base interactions energy: -349.484
where: short stacking energy: -143.024
Base-Backbone interact. energy: -1.200
local terms energy: -160.129027
where:
bonds (distance) C4'-P energy: -29.650
bonds (distance) P-C4' energy: -29.312
flat angles C4'-P-C4' energy: -34.677
flat angles P-C4'-P energy: -24.461
tors. eta vs tors. theta energy: -42.030
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: 5
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -481.214738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.214738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.896996 (E_RNA)
where:
Base-Base interactions energy: -322.449
where: short stacking energy: -134.625
Base-Backbone interact. energy: -1.353
local terms energy: -158.094703
where:
bonds (distance) C4'-P energy: -30.854
bonds (distance) P-C4' energy: -34.461
flat angles C4'-P-C4' energy: -34.522
flat angles P-C4'-P energy: -20.225
tors. eta vs tors. theta energy: -38.033
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: 6, replica: 3
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -488.180569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.180569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.632783 (E_RNA)
where:
Base-Base interactions energy: -340.341
where: short stacking energy: -124.213
Base-Backbone interact. energy: -0.966
local terms energy: -147.326657
where:
bonds (distance) C4'-P energy: -36.636
bonds (distance) P-C4' energy: -34.391
flat angles C4'-P-C4' energy: -32.393
flat angles P-C4'-P energy: -11.331
tors. eta vs tors. theta energy: -32.576
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -426.711170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.711170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.239323 (E_RNA)
where:
Base-Base interactions energy: -293.223
where: short stacking energy: -114.811
Base-Backbone interact. energy: -1.089
local terms energy: -132.926998
where:
bonds (distance) C4'-P energy: -28.784
bonds (distance) P-C4' energy: -28.443
flat angles C4'-P-C4' energy: -28.085
flat angles P-C4'-P energy: -22.878
tors. eta vs tors. theta energy: -24.738
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: 9
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -444.051105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.051105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.484967 (E_RNA)
where:
Base-Base interactions energy: -312.075
where: short stacking energy: -121.068
Base-Backbone interact. energy: 0.761
local terms energy: -133.171229
where:
bonds (distance) C4'-P energy: -23.335
bonds (distance) P-C4' energy: -27.145
flat angles C4'-P-C4' energy: -34.445
flat angles P-C4'-P energy: -14.139
tors. eta vs tors. theta energy: -34.106
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -435.599686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.599686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.724857 (E_RNA)
where:
Base-Base interactions energy: -298.968
where: short stacking energy: -117.233
Base-Backbone interact. energy: -0.690
local terms energy: -137.066883
where:
bonds (distance) C4'-P energy: -29.821
bonds (distance) P-C4' energy: -29.499
flat angles C4'-P-C4' energy: -30.167
flat angles P-C4'-P energy: -12.943
tors. eta vs tors. theta energy: -34.637
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: 10, replica: 1
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -390.687636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.687636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.618842 (E_RNA)
where:
Base-Base interactions energy: -260.975
where: short stacking energy: -95.279
Base-Backbone interact. energy: -2.451
local terms energy: -128.193647
where:
bonds (distance) C4'-P energy: -26.009
bonds (distance) P-C4' energy: -29.257
flat angles C4'-P-C4' energy: -32.397
flat angles P-C4'-P energy: -18.510
tors. eta vs tors. theta energy: -22.020
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -535.251299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.251299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.681395 (E_RNA)
where:
Base-Base interactions energy: -357.018
where: short stacking energy: -143.665
Base-Backbone interact. energy: -0.608
local terms energy: -178.055629
where:
bonds (distance) C4'-P energy: -36.459
bonds (distance) P-C4' energy: -35.401
flat angles C4'-P-C4' energy: -39.006
flat angles P-C4'-P energy: -24.644
tors. eta vs tors. theta energy: -42.546
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -537.689511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.689511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.891710 (E_RNA)
where:
Base-Base interactions energy: -381.617
where: short stacking energy: -149.882
Base-Backbone interact. energy: 2.070
local terms energy: -158.344171
where:
bonds (distance) C4'-P energy: -33.892
bonds (distance) P-C4' energy: -32.778
flat angles C4'-P-C4' energy: -34.452
flat angles P-C4'-P energy: -19.756
tors. eta vs tors. theta energy: -37.465
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -511.991220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.991220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.114333 (E_RNA)
where:
Base-Base interactions energy: -356.137
where: short stacking energy: -143.860
Base-Backbone interact. energy: 0.515
local terms energy: -156.492968
where:
bonds (distance) C4'-P energy: -30.265
bonds (distance) P-C4' energy: -27.415
flat angles C4'-P-C4' energy: -32.507
flat angles P-C4'-P energy: -22.769
tors. eta vs tors. theta energy: -43.537
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: 4, replica: 8
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -496.144156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.144156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.693066 (E_RNA)
where:
Base-Base interactions energy: -335.934
where: short stacking energy: -135.070
Base-Backbone interact. energy: -0.199
local terms energy: -160.559767
where:
bonds (distance) C4'-P energy: -31.358
bonds (distance) P-C4' energy: -34.389
flat angles C4'-P-C4' energy: -33.040
flat angles P-C4'-P energy: -22.654
tors. eta vs tors. theta energy: -39.118
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -484.521326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.521326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.867152 (E_RNA)
where:
Base-Base interactions energy: -336.763
where: short stacking energy: -134.384
Base-Backbone interact. energy: -0.407
local terms energy: -147.697319
where:
bonds (distance) C4'-P energy: -22.252
bonds (distance) P-C4' energy: -35.984
flat angles C4'-P-C4' energy: -35.453
flat angles P-C4'-P energy: -13.083
tors. eta vs tors. theta energy: -40.925
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: 4
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -475.468431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.468431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.382653 (E_RNA)
where:
Base-Base interactions energy: -321.197
where: short stacking energy: -131.383
Base-Backbone interact. energy: 0.098
local terms energy: -155.283524
where:
bonds (distance) C4'-P energy: -26.071
bonds (distance) P-C4' energy: -37.580
flat angles C4'-P-C4' energy: -32.969
flat angles P-C4'-P energy: -24.462
tors. eta vs tors. theta energy: -34.201
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: 7, replica: 3
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -447.932228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.932228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.604741 (E_RNA)
where:
Base-Base interactions energy: -305.761
where: short stacking energy: -123.614
Base-Backbone interact. energy: -0.703
local terms energy: -142.140919
where:
bonds (distance) C4'-P energy: -25.186
bonds (distance) P-C4' energy: -32.062
flat angles C4'-P-C4' energy: -34.501
flat angles P-C4'-P energy: -13.639
tors. eta vs tors. theta energy: -36.752
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: 8, replica: 9
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -430.218408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.218408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.444615 (E_RNA)
where:
Base-Base interactions energy: -293.152
where: short stacking energy: -110.366
Base-Backbone interact. energy: -0.166
local terms energy: -137.126574
where:
bonds (distance) C4'-P energy: -22.500
bonds (distance) P-C4' energy: -36.372
flat angles C4'-P-C4' energy: -30.280
flat angles P-C4'-P energy: -17.864
tors. eta vs tors. theta energy: -30.110
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: 2
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -422.649311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.649311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.788487 (E_RNA)
where:
Base-Base interactions energy: -292.649
where: short stacking energy: -111.099
Base-Backbone interact. energy: -0.844
local terms energy: -130.295721
where:
bonds (distance) C4'-P energy: -24.910
bonds (distance) P-C4' energy: -29.217
flat angles C4'-P-C4' energy: -30.545
flat angles P-C4'-P energy: -21.305
tors. eta vs tors. theta energy: -24.319
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: 1
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -417.593889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.593889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.839362 (E_RNA)
where:
Base-Base interactions energy: -288.983
where: short stacking energy: -109.414
Base-Backbone interact. energy: -1.389
local terms energy: -127.466893
where:
bonds (distance) C4'-P energy: -31.905
bonds (distance) P-C4' energy: -18.987
flat angles C4'-P-C4' energy: -22.781
flat angles P-C4'-P energy: -21.211
tors. eta vs tors. theta energy: -32.583
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -552.938627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.938627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.685921 (E_RNA)
where:
Base-Base interactions energy: -388.275
where: short stacking energy: -151.380
Base-Backbone interact. energy: -0.281
local terms energy: -165.129460
where:
bonds (distance) C4'-P energy: -29.602
bonds (distance) P-C4' energy: -32.457
flat angles C4'-P-C4' energy: -39.027
flat angles P-C4'-P energy: -23.841
tors. eta vs tors. theta energy: -40.203
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: 2, replica: 6
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -524.795301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.795301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.460353 (E_RNA)
where:
Base-Base interactions energy: -358.617
where: short stacking energy: -141.571
Base-Backbone interact. energy: 0.205
local terms energy: -167.048501
where:
bonds (distance) C4'-P energy: -30.903
bonds (distance) P-C4' energy: -33.869
flat angles C4'-P-C4' energy: -39.704
flat angles P-C4'-P energy: -19.635
tors. eta vs tors. theta energy: -42.937
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: 3, replica: 10
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -501.537185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.537185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.668442 (E_RNA)
where:
Base-Base interactions energy: -331.994
where: short stacking energy: -139.398
Base-Backbone interact. energy: -0.595
local terms energy: -169.079447
where:
bonds (distance) C4'-P energy: -33.807
bonds (distance) P-C4' energy: -34.408
flat angles C4'-P-C4' energy: -40.894
flat angles P-C4'-P energy: -21.047
tors. eta vs tors. theta energy: -38.923
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -498.578281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.578281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.975117 (E_RNA)
where:
Base-Base interactions energy: -331.389
where: short stacking energy: -128.228
Base-Backbone interact. energy: -0.317
local terms energy: -168.269191
where:
bonds (distance) C4'-P energy: -33.117
bonds (distance) P-C4' energy: -33.236
flat angles C4'-P-C4' energy: -35.106
flat angles P-C4'-P energy: -26.699
tors. eta vs tors. theta energy: -40.111
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: 5, replica: 5
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -474.843308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.843308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.615890 (E_RNA)
where:
Base-Base interactions energy: -326.728
where: short stacking energy: -131.597
Base-Backbone interact. energy: -0.078
local terms energy: -148.810408
where:
bonds (distance) C4'-P energy: -31.827
bonds (distance) P-C4' energy: -33.284
flat angles C4'-P-C4' energy: -22.247
flat angles P-C4'-P energy: -23.044
tors. eta vs tors. theta energy: -38.408
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: 4
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -467.914926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.914926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.509317 (E_RNA)
where:
Base-Base interactions energy: -307.941
where: short stacking energy: -112.017
Base-Backbone interact. energy: -0.412
local terms energy: -160.156090
where:
bonds (distance) C4'-P energy: -30.649
bonds (distance) P-C4' energy: -36.063
flat angles C4'-P-C4' energy: -40.924
flat angles P-C4'-P energy: -24.275
tors. eta vs tors. theta energy: -28.246
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: 9
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -432.345070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.345070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.957689 (E_RNA)
where:
Base-Base interactions energy: -294.424
where: short stacking energy: -106.650
Base-Backbone interact. energy: -2.584
local terms energy: -135.949931
where:
bonds (distance) C4'-P energy: -27.681
bonds (distance) P-C4' energy: -28.638
flat angles C4'-P-C4' energy: -32.593
flat angles P-C4'-P energy: -16.966
tors. eta vs tors. theta energy: -30.073
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -434.562059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.562059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.324699 (E_RNA)
where:
Base-Base interactions energy: -296.408
where: short stacking energy: -129.447
Base-Backbone interact. energy: -1.012
local terms energy: -137.904819
where:
bonds (distance) C4'-P energy: -30.327
bonds (distance) P-C4' energy: -33.150
flat angles C4'-P-C4' energy: -30.368
flat angles P-C4'-P energy: -13.104
tors. eta vs tors. theta energy: -30.956
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -432.730960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.730960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.146627 (E_RNA)
where:
Base-Base interactions energy: -289.294
where: short stacking energy: -121.793
Base-Backbone interact. energy: 2.538
local terms energy: -146.390518
where:
bonds (distance) C4'-P energy: -33.715
bonds (distance) P-C4' energy: -25.030
flat angles C4'-P-C4' energy: -34.682
flat angles P-C4'-P energy: -16.524
tors. eta vs tors. theta energy: -36.439
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -396.457822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.457822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.189964 (E_RNA)
where:
Base-Base interactions energy: -267.675
where: short stacking energy: -105.686
Base-Backbone interact. energy: 0.501
local terms energy: -130.016029
where:
bonds (distance) C4'-P energy: -29.144
bonds (distance) P-C4' energy: -30.013
flat angles C4'-P-C4' energy: -23.634
flat angles P-C4'-P energy: -21.250
tors. eta vs tors. theta energy: -25.975
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: 7
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -543.756399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.756399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.913338 (E_RNA)
where:
Base-Base interactions energy: -387.558
where: short stacking energy: -148.596
Base-Backbone interact. energy: -0.143
local terms energy: -156.212312
where:
bonds (distance) C4'-P energy: -31.849
bonds (distance) P-C4' energy: -33.553
flat angles C4'-P-C4' energy: -33.242
flat angles P-C4'-P energy: -23.176
tors. eta vs tors. theta energy: -34.393
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: 10
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -510.954393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.954393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.107622 (E_RNA)
where:
Base-Base interactions energy: -339.335
where: short stacking energy: -145.564
Base-Backbone interact. energy: -0.420
local terms energy: -171.352910
where:
bonds (distance) C4'-P energy: -34.803
bonds (distance) P-C4' energy: -31.667
flat angles C4'-P-C4' energy: -40.009
flat angles P-C4'-P energy: -20.918
tors. eta vs tors. theta energy: -43.956
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: 3, replica: 6
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -512.814675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.814675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.196918 (E_RNA)
where:
Base-Base interactions energy: -351.115
where: short stacking energy: -147.242
Base-Backbone interact. energy: -1.100
local terms energy: -160.981659
where:
bonds (distance) C4'-P energy: -27.574
bonds (distance) P-C4' energy: -32.975
flat angles C4'-P-C4' energy: -34.021
flat angles P-C4'-P energy: -22.992
tors. eta vs tors. theta energy: -43.419
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -500.716681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.716681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.454948 (E_RNA)
where:
Base-Base interactions energy: -356.457
where: short stacking energy: -151.050
Base-Backbone interact. energy: -0.281
local terms energy: -144.717348
where:
bonds (distance) C4'-P energy: -29.007
bonds (distance) P-C4' energy: -31.111
flat angles C4'-P-C4' energy: -25.910
flat angles P-C4'-P energy: -16.308
tors. eta vs tors. theta energy: -42.381
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: 5
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -495.206071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.206071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.628423 (E_RNA)
where:
Base-Base interactions energy: -336.410
where: short stacking energy: -140.279
Base-Backbone interact. energy: -0.592
local terms energy: -158.626424
where:
bonds (distance) C4'-P energy: -30.529
bonds (distance) P-C4' energy: -26.608
flat angles C4'-P-C4' energy: -35.106
flat angles P-C4'-P energy: -23.561
tors. eta vs tors. theta energy: -42.822
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: 4
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -455.627487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.627487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.874791 (E_RNA)
where:
Base-Base interactions energy: -318.802
where: short stacking energy: -126.472
Base-Backbone interact. energy: 1.331
local terms energy: -138.403961
where:
bonds (distance) C4'-P energy: -34.131
bonds (distance) P-C4' energy: -24.626
flat angles C4'-P-C4' energy: -25.840
flat angles P-C4'-P energy: -23.576
tors. eta vs tors. theta energy: -30.230
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: 7, replica: 9
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -432.903312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.903312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.143417 (E_RNA)
where:
Base-Base interactions energy: -295.264
where: short stacking energy: -110.077
Base-Backbone interact. energy: 0.716
local terms energy: -138.595265
where:
bonds (distance) C4'-P energy: -23.278
bonds (distance) P-C4' energy: -31.086
flat angles C4'-P-C4' energy: -31.556
flat angles P-C4'-P energy: -22.981
tors. eta vs tors. theta energy: -29.694
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: 8, replica: 1
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -428.551959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.551959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.054081 (E_RNA)
where:
Base-Base interactions energy: -294.421
where: short stacking energy: -115.091
Base-Backbone interact. energy: -0.911
local terms energy: -133.722241
where:
bonds (distance) C4'-P energy: -27.661
bonds (distance) P-C4' energy: -25.875
flat angles C4'-P-C4' energy: -30.937
flat angles P-C4'-P energy: -17.163
tors. eta vs tors. theta energy: -32.086
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -431.378431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.378431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.026487 (E_RNA)
where:
Base-Base interactions energy: -298.918
where: short stacking energy: -116.962
Base-Backbone interact. energy: 0.280
local terms energy: -133.388524
where:
bonds (distance) C4'-P energy: -25.624
bonds (distance) P-C4' energy: -24.148
flat angles C4'-P-C4' energy: -32.102
flat angles P-C4'-P energy: -15.373
tors. eta vs tors. theta energy: -36.142
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: 2
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -392.227134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.227134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.639987 (E_RNA)
where:
Base-Base interactions energy: -266.162
where: short stacking energy: -101.577
Base-Backbone interact. energy: 3.114
local terms energy: -131.591991
where:
bonds (distance) C4'-P energy: -27.387
bonds (distance) P-C4' energy: -29.809
flat angles C4'-P-C4' energy: -28.598
flat angles P-C4'-P energy: -19.876
tors. eta vs tors. theta energy: -25.923
Dist. restrs. and SS energy: 2.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -555.620704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.620704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.538627 (E_RNA)
where:
Base-Base interactions energy: -399.638
where: short stacking energy: -156.916
Base-Backbone interact. energy: -0.998
local terms energy: -155.902606
where:
bonds (distance) C4'-P energy: -26.842
bonds (distance) P-C4' energy: -31.674
flat angles C4'-P-C4' energy: -38.789
flat angles P-C4'-P energy: -19.134
tors. eta vs tors. theta energy: -39.464
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: 2, replica: 10
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -522.260430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.260430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.482618 (E_RNA)
where:
Base-Base interactions energy: -360.229
where: short stacking energy: -153.032
Base-Backbone interact. energy: 0.988
local terms energy: -163.241479
where:
bonds (distance) C4'-P energy: -29.911
bonds (distance) P-C4' energy: -33.195
flat angles C4'-P-C4' energy: -39.807
flat angles P-C4'-P energy: -18.274
tors. eta vs tors. theta energy: -42.054
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -517.057248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.057248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.846963 (E_RNA)
where:
Base-Base interactions energy: -366.351
where: short stacking energy: -153.266
Base-Backbone interact. energy: -1.282
local terms energy: -150.213837
where:
bonds (distance) C4'-P energy: -23.197
bonds (distance) P-C4' energy: -26.292
flat angles C4'-P-C4' energy: -32.232
flat angles P-C4'-P energy: -26.200
tors. eta vs tors. theta energy: -42.293
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -508.589235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.589235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.056163 (E_RNA)
where:
Base-Base interactions energy: -358.403
where: short stacking energy: -147.058
Base-Backbone interact. energy: 1.095
local terms energy: -152.748463
where:
bonds (distance) C4'-P energy: -27.118
bonds (distance) P-C4' energy: -27.599
flat angles C4'-P-C4' energy: -36.056
flat angles P-C4'-P energy: -22.877
tors. eta vs tors. theta energy: -39.099
Dist. restrs. and SS energy: 1.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -475.893760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.893760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.720400 (E_RNA)
where:
Base-Base interactions energy: -337.868
where: short stacking energy: -128.654
Base-Backbone interact. energy: -2.778
local terms energy: -136.074607
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -17.988
flat angles C4'-P-C4' energy: -35.622
flat angles P-C4'-P energy: -18.611
tors. eta vs tors. theta energy: -36.650
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: 284
Temperature: 1.150000
Total energy: -438.421618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.421618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.817447 (E_RNA)
where:
Base-Base interactions energy: -292.426
where: short stacking energy: -115.805
Base-Backbone interact. energy: -1.128
local terms energy: -145.262862
where:
bonds (distance) C4'-P energy: -31.234
bonds (distance) P-C4' energy: -27.683
flat angles C4'-P-C4' energy: -37.166
flat angles P-C4'-P energy: -17.907
tors. eta vs tors. theta energy: -31.273
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -439.439676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.439676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.525547 (E_RNA)
where:
Base-Base interactions energy: -295.818
where: short stacking energy: -108.810
Base-Backbone interact. energy: -1.095
local terms energy: -144.613147
where:
bonds (distance) C4'-P energy: -32.034
bonds (distance) P-C4' energy: -37.465
flat angles C4'-P-C4' energy: -33.290
flat angles P-C4'-P energy: -14.049
tors. eta vs tors. theta energy: -27.775
Dist. restrs. and SS energy: 2.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -444.541038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.541038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.836270 (E_RNA)
where:
Base-Base interactions energy: -313.159
where: short stacking energy: -117.705
Base-Backbone interact. energy: -0.126
local terms energy: -131.551415
where:
bonds (distance) C4'-P energy: -23.158
bonds (distance) P-C4' energy: -30.117
flat angles C4'-P-C4' energy: -29.218
flat angles P-C4'-P energy: -18.666
tors. eta vs tors. theta energy: -30.393
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: 9, replica: 3
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -408.452514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.452514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.224058 (E_RNA)
where:
Base-Base interactions energy: -286.905
where: short stacking energy: -110.446
Base-Backbone interact. energy: 2.517
local terms energy: -125.836220
where:
bonds (distance) C4'-P energy: -23.513
bonds (distance) P-C4' energy: -30.183
flat angles C4'-P-C4' energy: -24.354
flat angles P-C4'-P energy: -17.212
tors. eta vs tors. theta energy: -30.575
Dist. restrs. and SS energy: 1.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -386.483292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.483292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.770457 (E_RNA)
where:
Base-Base interactions energy: -270.464
where: short stacking energy: -97.352
Base-Backbone interact. energy: -0.552
local terms energy: -115.754363
where:
bonds (distance) C4'-P energy: -24.534
bonds (distance) P-C4' energy: -31.017
flat angles C4'-P-C4' energy: -27.780
flat angles P-C4'-P energy: -13.663
tors. eta vs tors. theta energy: -18.760
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: 1, replica: 7
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -544.565929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.565929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.183176 (E_RNA)
where:
Base-Base interactions energy: -391.209
where: short stacking energy: -152.596
Base-Backbone interact. energy: -1.267
local terms energy: -152.706671
where:
bonds (distance) C4'-P energy: -31.888
bonds (distance) P-C4' energy: -30.427
flat angles C4'-P-C4' energy: -28.693
flat angles P-C4'-P energy: -22.987
tors. eta vs tors. theta energy: -38.712
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: 6
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -536.239319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.239319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.834174 (E_RNA)
where:
Base-Base interactions energy: -358.052
where: short stacking energy: -151.528
Base-Backbone interact. energy: -0.565
local terms energy: -178.217081
where:
bonds (distance) C4'-P energy: -32.207
bonds (distance) P-C4' energy: -34.157
flat angles C4'-P-C4' energy: -37.679
flat angles P-C4'-P energy: -27.257
tors. eta vs tors. theta energy: -46.917
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: 10
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -520.431594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.431594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.918382 (E_RNA)
where:
Base-Base interactions energy: -364.133
where: short stacking energy: -163.487
Base-Backbone interact. energy: -1.514
local terms energy: -155.271408
where:
bonds (distance) C4'-P energy: -25.511
bonds (distance) P-C4' energy: -29.095
flat angles C4'-P-C4' energy: -38.064
flat angles P-C4'-P energy: -20.532
tors. eta vs tors. theta energy: -42.069
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -481.579449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.579449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.518835 (E_RNA)
where:
Base-Base interactions energy: -332.941
where: short stacking energy: -128.381
Base-Backbone interact. energy: -0.701
local terms energy: -149.876492
where:
bonds (distance) C4'-P energy: -28.075
bonds (distance) P-C4' energy: -34.681
flat angles C4'-P-C4' energy: -34.372
flat angles P-C4'-P energy: -18.353
tors. eta vs tors. theta energy: -34.396
Dist. restrs. and SS energy: 1.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -477.632461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.632461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.231075 (E_RNA)
where:
Base-Base interactions energy: -323.272
where: short stacking energy: -123.979
Base-Backbone interact. energy: -0.619
local terms energy: -154.339501
where:
bonds (distance) C4'-P energy: -36.293
bonds (distance) P-C4' energy: -25.191
flat angles C4'-P-C4' energy: -31.663
flat angles P-C4'-P energy: -22.991
tors. eta vs tors. theta energy: -38.202
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: 5
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -454.039309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.039309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.677180 (E_RNA)
where:
Base-Base interactions energy: -322.490
where: short stacking energy: -122.194
Base-Backbone interact. energy: 0.255
local terms energy: -132.442123
where:
bonds (distance) C4'-P energy: -29.621
bonds (distance) P-C4' energy: -30.151
flat angles C4'-P-C4' energy: -22.054
flat angles P-C4'-P energy: -18.919
tors. eta vs tors. theta energy: -31.697
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -434.383843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.383843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.851265 (E_RNA)
where:
Base-Base interactions energy: -297.365
where: short stacking energy: -109.366
Base-Backbone interact. energy: -0.521
local terms energy: -136.965731
where:
bonds (distance) C4'-P energy: -32.273
bonds (distance) P-C4' energy: -35.826
flat angles C4'-P-C4' energy: -31.342
flat angles P-C4'-P energy: -10.660
tors. eta vs tors. theta energy: -26.865
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -424.581621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.581621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.318299 (E_RNA)
where:
Base-Base interactions energy: -293.729
where: short stacking energy: -108.274
Base-Backbone interact. energy: -0.457
local terms energy: -131.132156
where:
bonds (distance) C4'-P energy: -20.936
bonds (distance) P-C4' energy: -31.950
flat angles C4'-P-C4' energy: -25.331
flat angles P-C4'-P energy: -21.099
tors. eta vs tors. theta energy: -31.816
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: 9
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -420.923970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.923970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.749595 (E_RNA)
where:
Base-Base interactions energy: -285.504
where: short stacking energy: -110.050
Base-Backbone interact. energy: -0.565
local terms energy: -135.680215
where:
bonds (distance) C4'-P energy: -32.463
bonds (distance) P-C4' energy: -33.855
flat angles C4'-P-C4' energy: -30.997
flat angles P-C4'-P energy: -12.608
tors. eta vs tors. theta energy: -25.757
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: 10, replica: 2
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -400.915634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.915634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.223489 (E_RNA)
where:
Base-Base interactions energy: -287.867
where: short stacking energy: -107.371
Base-Backbone interact. energy: -0.432
local terms energy: -112.923953
where:
bonds (distance) C4'-P energy: -18.665
bonds (distance) P-C4' energy: -27.406
flat angles C4'-P-C4' energy: -25.871
flat angles P-C4'-P energy: -15.594
tors. eta vs tors. theta energy: -25.388
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: 1, replica: 6
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -541.194398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.194398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.566795 (E_RNA)
where:
Base-Base interactions energy: -369.621
where: short stacking energy: -157.951
Base-Backbone interact. energy: -1.167
local terms energy: -170.778903
where:
bonds (distance) C4'-P energy: -32.870
bonds (distance) P-C4' energy: -36.211
flat angles C4'-P-C4' energy: -35.163
flat angles P-C4'-P energy: -21.146
tors. eta vs tors. theta energy: -45.388
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -536.154857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.154857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.125815 (E_RNA)
where:
Base-Base interactions energy: -359.737
where: short stacking energy: -136.638
Base-Backbone interact. energy: -0.585
local terms energy: -176.804082
where:
bonds (distance) C4'-P energy: -31.201
bonds (distance) P-C4' energy: -35.659
flat angles C4'-P-C4' energy: -42.277
flat angles P-C4'-P energy: -25.548
tors. eta vs tors. theta energy: -42.120
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: 3, replica: 10
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -498.425401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.425401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.728987 (E_RNA)
where:
Base-Base interactions energy: -327.136
where: short stacking energy: -149.010
Base-Backbone interact. energy: -0.387
local terms energy: -171.205717
where:
bonds (distance) C4'-P energy: -32.405
bonds (distance) P-C4' energy: -38.641
flat angles C4'-P-C4' energy: -33.532
flat angles P-C4'-P energy: -25.195
tors. eta vs tors. theta energy: -41.433
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -493.176803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.176803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.680967 (E_RNA)
where:
Base-Base interactions energy: -343.408
where: short stacking energy: -135.109
Base-Backbone interact. energy: -0.791
local terms energy: -149.482571
where:
bonds (distance) C4'-P energy: -25.402
bonds (distance) P-C4' energy: -29.083
flat angles C4'-P-C4' energy: -36.616
flat angles P-C4'-P energy: -20.544
tors. eta vs tors. theta energy: -37.837
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -471.795718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.795718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.061303 (E_RNA)
where:
Base-Base interactions energy: -326.978
where: short stacking energy: -127.944
Base-Backbone interact. energy: -1.062
local terms energy: -144.021500
where:
bonds (distance) C4'-P energy: -28.244
bonds (distance) P-C4' energy: -31.563
flat angles C4'-P-C4' energy: -28.316
flat angles P-C4'-P energy: -20.188
tors. eta vs tors. theta energy: -35.711
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: 8
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -460.224773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.224773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.758341 (E_RNA)
where:
Base-Base interactions energy: -316.803
where: short stacking energy: -118.314
Base-Backbone interact. energy: 1.359
local terms energy: -145.314329
where:
bonds (distance) C4'-P energy: -28.187
bonds (distance) P-C4' energy: -32.116
flat angles C4'-P-C4' energy: -29.328
flat angles P-C4'-P energy: -19.237
tors. eta vs tors. theta energy: -36.446
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: 1
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -454.337730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.337730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.685332 (E_RNA)
where:
Base-Base interactions energy: -304.780
where: short stacking energy: -120.612
Base-Backbone interact. energy: -1.294
local terms energy: -148.611328
where:
bonds (distance) C4'-P energy: -33.009
bonds (distance) P-C4' energy: -32.890
flat angles C4'-P-C4' energy: -32.284
flat angles P-C4'-P energy: -21.108
tors. eta vs tors. theta energy: -29.320
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -418.854517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.854517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.182448 (E_RNA)
where:
Base-Base interactions energy: -303.944
where: short stacking energy: -116.359
Base-Backbone interact. energy: 0.544
local terms energy: -115.782019
where:
bonds (distance) C4'-P energy: -23.380
bonds (distance) P-C4' energy: -16.490
flat angles C4'-P-C4' energy: -33.659
flat angles P-C4'-P energy: -17.164
tors. eta vs tors. theta energy: -25.090
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: 9, replica: 2
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -405.292996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.292996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.673216 (E_RNA)
where:
Base-Base interactions energy: -277.981
where: short stacking energy: -100.596
Base-Backbone interact. energy: -1.021
local terms energy: -126.671120
where:
bonds (distance) C4'-P energy: -29.632
bonds (distance) P-C4' energy: -27.961
flat angles C4'-P-C4' energy: -27.479
flat angles P-C4'-P energy: -13.998
tors. eta vs tors. theta energy: -27.601
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: 10, replica: 9
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -383.984273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.984273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.971437 (E_RNA)
where:
Base-Base interactions energy: -264.868
where: short stacking energy: -102.248
Base-Backbone interact. energy: -1.162
local terms energy: -118.940913
where:
bonds (distance) C4'-P energy: -23.970
bonds (distance) P-C4' energy: -22.371
flat angles C4'-P-C4' energy: -25.163
flat angles P-C4'-P energy: -21.121
tors. eta vs tors. theta energy: -26.315
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: 1, replica: 6
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -544.861873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.861873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.135554 (E_RNA)
where:
Base-Base interactions energy: -367.083
where: short stacking energy: -154.087
Base-Backbone interact. energy: -0.278
local terms energy: -177.774420
where:
bonds (distance) C4'-P energy: -31.921
bonds (distance) P-C4' energy: -35.227
flat angles C4'-P-C4' energy: -39.575
flat angles P-C4'-P energy: -26.316
tors. eta vs tors. theta energy: -44.736
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: 2, replica: 7
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -547.681053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.681053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.759889 (E_RNA)
where:
Base-Base interactions energy: -392.258
where: short stacking energy: -149.268
Base-Backbone interact. energy: 0.375
local terms energy: -156.876564
where:
bonds (distance) C4'-P energy: -32.675
bonds (distance) P-C4' energy: -31.184
flat angles C4'-P-C4' energy: -37.750
flat angles P-C4'-P energy: -13.720
tors. eta vs tors. theta energy: -41.547
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: 3, replica: 10
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -505.757648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.757648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.174487 (E_RNA)
where:
Base-Base interactions energy: -350.050
where: short stacking energy: -149.984
Base-Backbone interact. energy: -1.114
local terms energy: -155.010689
where:
bonds (distance) C4'-P energy: -32.294
bonds (distance) P-C4' energy: -30.024
flat angles C4'-P-C4' energy: -34.410
flat angles P-C4'-P energy: -19.591
tors. eta vs tors. theta energy: -38.691
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: 4
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -463.069286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.069286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.823701 (E_RNA)
where:
Base-Base interactions energy: -321.875
where: short stacking energy: -131.233
Base-Backbone interact. energy: -0.508
local terms energy: -141.441021
where:
bonds (distance) C4'-P energy: -23.439
bonds (distance) P-C4' energy: -36.570
flat angles C4'-P-C4' energy: -30.614
flat angles P-C4'-P energy: -19.015
tors. eta vs tors. theta energy: -31.802
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: 5
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -483.477469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.477469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.567620 (E_RNA)
where:
Base-Base interactions energy: -327.638
where: short stacking energy: -139.718
Base-Backbone interact. energy: -0.365
local terms energy: -156.564564
where:
bonds (distance) C4'-P energy: -29.752
bonds (distance) P-C4' energy: -25.364
flat angles C4'-P-C4' energy: -38.390
flat angles P-C4'-P energy: -22.036
tors. eta vs tors. theta energy: -41.023
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: 6, replica: 1
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -460.795197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.795197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.955946 (E_RNA)
where:
Base-Base interactions energy: -321.734
where: short stacking energy: -130.501
Base-Backbone interact. energy: -0.142
local terms energy: -139.080010
where:
bonds (distance) C4'-P energy: -29.817
bonds (distance) P-C4' energy: -17.691
flat angles C4'-P-C4' energy: -30.456
flat angles P-C4'-P energy: -23.436
tors. eta vs tors. theta energy: -37.680
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -446.001245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.001245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.498074 (E_RNA)
where:
Base-Base interactions energy: -317.726
where: short stacking energy: -125.191
Base-Backbone interact. energy: 4.751
local terms energy: -133.522885
where:
bonds (distance) C4'-P energy: -24.771
bonds (distance) P-C4' energy: -30.083
flat angles C4'-P-C4' energy: -24.721
flat angles P-C4'-P energy: -16.573
tors. eta vs tors. theta energy: -37.374
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -450.656595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.656595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.171550 (E_RNA)
where:
Base-Base interactions energy: -313.195
where: short stacking energy: -118.418
Base-Backbone interact. energy: 0.312
local terms energy: -138.288773
where:
bonds (distance) C4'-P energy: -21.760
bonds (distance) P-C4' energy: -28.357
flat angles C4'-P-C4' energy: -31.185
flat angles P-C4'-P energy: -19.971
tors. eta vs tors. theta energy: -37.015
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -423.437932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.437932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.106669 (E_RNA)
where:
Base-Base interactions energy: -286.496
where: short stacking energy: -110.484
Base-Backbone interact. energy: 0.059
local terms energy: -138.669372
where:
bonds (distance) C4'-P energy: -28.320
bonds (distance) P-C4' energy: -27.729
flat angles C4'-P-C4' energy: -34.020
flat angles P-C4'-P energy: -22.264
tors. eta vs tors. theta energy: -26.337
Dist. restrs. and SS energy: 1.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -373.213298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.213298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.682366 (E_RNA)
where:
Base-Base interactions energy: -244.060
where: short stacking energy: -91.597
Base-Backbone interact. energy: -0.217
local terms energy: -130.405883
where:
bonds (distance) C4'-P energy: -33.680
bonds (distance) P-C4' energy: -25.090
flat angles C4'-P-C4' energy: -31.943
flat angles P-C4'-P energy: -20.086
tors. eta vs tors. theta energy: -19.608
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: 1, replica: 6
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -550.345181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.345181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.744285 (E_RNA)
where:
Base-Base interactions energy: -366.860
where: short stacking energy: -156.449
Base-Backbone interact. energy: 0.007
local terms energy: -183.891358
where:
bonds (distance) C4'-P energy: -38.219
bonds (distance) P-C4' energy: -36.329
flat angles C4'-P-C4' energy: -39.596
flat angles P-C4'-P energy: -24.339
tors. eta vs tors. theta energy: -45.409
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: 288
Temperature: 0.950000
Total energy: -549.580850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.580850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.428982 (E_RNA)
where:
Base-Base interactions energy: -392.847
where: short stacking energy: -149.949
Base-Backbone interact. energy: 0.585
local terms energy: -159.166616
where:
bonds (distance) C4'-P energy: -32.409
bonds (distance) P-C4' energy: -29.166
flat angles C4'-P-C4' energy: -35.976
flat angles P-C4'-P energy: -23.416
tors. eta vs tors. theta energy: -38.199
Dist. restrs. and SS energy: 1.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -490.058830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.058830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.818728 (E_RNA)
where:
Base-Base interactions energy: -330.719
where: short stacking energy: -131.603
Base-Backbone interact. energy: -1.103
local terms energy: -158.997047
where:
bonds (distance) C4'-P energy: -39.042
bonds (distance) P-C4' energy: -35.272
flat angles C4'-P-C4' energy: -22.316
flat angles P-C4'-P energy: -21.806
tors. eta vs tors. theta energy: -40.561
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: 4
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -465.096134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.096134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.756054 (E_RNA)
where:
Base-Base interactions energy: -312.591
where: short stacking energy: -126.682
Base-Backbone interact. energy: -1.942
local terms energy: -151.222729
where:
bonds (distance) C4'-P energy: -32.858
bonds (distance) P-C4' energy: -32.280
flat angles C4'-P-C4' energy: -28.623
flat angles P-C4'-P energy: -27.357
tors. eta vs tors. theta energy: -30.105
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: 5, replica: 5
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -481.338573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.338573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.511079 (E_RNA)
where:
Base-Base interactions energy: -329.081
where: short stacking energy: -129.674
Base-Backbone interact. energy: -0.979
local terms energy: -151.451043
where:
bonds (distance) C4'-P energy: -31.081
bonds (distance) P-C4' energy: -29.699
flat angles C4'-P-C4' energy: -32.151
flat angles P-C4'-P energy: -18.109
tors. eta vs tors. theta energy: -40.411
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: 1
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -478.639280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.639280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.295548 (E_RNA)
where:
Base-Base interactions energy: -325.928
where: short stacking energy: -122.008
Base-Backbone interact. energy: 0.731
local terms energy: -155.097833
where:
bonds (distance) C4'-P energy: -28.924
bonds (distance) P-C4' energy: -32.399
flat angles C4'-P-C4' energy: -30.636
flat angles P-C4'-P energy: -25.726
tors. eta vs tors. theta energy: -37.413
Dist. restrs. and SS energy: 1.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 288
Temperature: 1.200000
Total energy: -436.236460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.236460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.836702 (E_RNA)
where:
Base-Base interactions energy: -303.644
where: short stacking energy: -118.427
Base-Backbone interact. energy: -0.184
local terms energy: -133.008954
where:
bonds (distance) C4'-P energy: -33.878
bonds (distance) P-C4' energy: -25.310
flat angles C4'-P-C4' energy: -30.621
flat angles P-C4'-P energy: -13.606
tors. eta vs tors. theta energy: -29.594
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: 8
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -443.617686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.617686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.318830 (E_RNA)
where:
Base-Base interactions energy: -310.758
where: short stacking energy: -112.237
Base-Backbone interact. energy: -0.925
local terms energy: -132.635907
where:
bonds (distance) C4'-P energy: -23.453
bonds (distance) P-C4' energy: -26.824
flat angles C4'-P-C4' energy: -31.989
flat angles P-C4'-P energy: -19.800
tors. eta vs tors. theta energy: -30.570
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: 9
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -370.348683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.348683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.384580 (E_RNA)
where:
Base-Base interactions energy: -250.933
where: short stacking energy: -93.778
Base-Backbone interact. energy: -0.184
local terms energy: -121.268548
where:
bonds (distance) C4'-P energy: -33.887
bonds (distance) P-C4' energy: -33.686
flat angles C4'-P-C4' energy: -30.161
flat angles P-C4'-P energy: -0.395
tors. eta vs tors. theta energy: -23.139
Dist. restrs. and SS energy: 2.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -406.724678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.724678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.262654 (E_RNA)
where:
Base-Base interactions energy: -289.337
where: short stacking energy: -101.719
Base-Backbone interact. energy: -0.965
local terms energy: -116.960537
where:
bonds (distance) C4'-P energy: -23.872
bonds (distance) P-C4' energy: -31.868
flat angles C4'-P-C4' energy: -31.169
flat angles P-C4'-P energy: -12.381
tors. eta vs tors. theta energy: -17.671
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: 1, replica: 6
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -537.576942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.576942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.116382 (E_RNA)
where:
Base-Base interactions energy: -367.511
where: short stacking energy: -140.272
Base-Backbone interact. energy: -0.161
local terms energy: -170.444487
where:
bonds (distance) C4'-P energy: -32.942
bonds (distance) P-C4' energy: -37.352
flat angles C4'-P-C4' energy: -39.139
flat angles P-C4'-P energy: -18.756
tors. eta vs tors. theta energy: -42.254
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: 2, replica: 7
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -542.260715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.260715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.919786 (E_RNA)
where:
Base-Base interactions energy: -390.754
where: short stacking energy: -149.946
Base-Backbone interact. energy: -0.057
local terms energy: -153.109037
where:
bonds (distance) C4'-P energy: -32.865
bonds (distance) P-C4' energy: -31.965
flat angles C4'-P-C4' energy: -33.381
flat angles P-C4'-P energy: -21.059
tors. eta vs tors. theta energy: -33.840
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: 3, replica: 10
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -513.064882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.064882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.254889 (E_RNA)
where:
Base-Base interactions energy: -342.951
where: short stacking energy: -144.585
Base-Backbone interact. energy: -1.234
local terms energy: -169.069954
where:
bonds (distance) C4'-P energy: -36.271
bonds (distance) P-C4' energy: -38.606
flat angles C4'-P-C4' energy: -35.157
flat angles P-C4'-P energy: -17.764
tors. eta vs tors. theta energy: -41.272
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -511.172032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.172032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.634915 (E_RNA)
where:
Base-Base interactions energy: -348.899
where: short stacking energy: -143.514
Base-Backbone interact. energy: -0.370
local terms energy: -162.366181
where:
bonds (distance) C4'-P energy: -31.151
bonds (distance) P-C4' energy: -33.312
flat angles C4'-P-C4' energy: -37.960
flat angles P-C4'-P energy: -19.190
tors. eta vs tors. theta energy: -40.755
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -469.125443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.125443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.611380 (E_RNA)
where:
Base-Base interactions energy: -325.330
where: short stacking energy: -135.081
Base-Backbone interact. energy: 0.313
local terms energy: -144.594392
where:
bonds (distance) C4'-P energy: -31.703
bonds (distance) P-C4' energy: -30.711
flat angles C4'-P-C4' energy: -29.271
flat angles P-C4'-P energy: -16.406
tors. eta vs tors. theta energy: -36.504
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: 3
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -490.046059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.046059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.302705 (E_RNA)
where:
Base-Base interactions energy: -351.363
where: short stacking energy: -150.741
Base-Backbone interact. energy: -0.172
local terms energy: -138.767702
where:
bonds (distance) C4'-P energy: -23.599
bonds (distance) P-C4' energy: -27.876
flat angles C4'-P-C4' energy: -28.101
flat angles P-C4'-P energy: -19.252
tors. eta vs tors. theta energy: -39.938
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -469.033561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.033561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.414551 (E_RNA)
where:
Base-Base interactions energy: -319.156
where: short stacking energy: -111.558
Base-Backbone interact. energy: -1.365
local terms energy: -148.893188
where:
bonds (distance) C4'-P energy: -26.141
bonds (distance) P-C4' energy: -34.547
flat angles C4'-P-C4' energy: -32.604
flat angles P-C4'-P energy: -24.580
tors. eta vs tors. theta energy: -31.021
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: 8
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -445.310624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.310624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.999328 (E_RNA)
where:
Base-Base interactions energy: -316.757
where: short stacking energy: -118.627
Base-Backbone interact. energy: -0.901
local terms energy: -128.341074
where:
bonds (distance) C4'-P energy: -28.792
bonds (distance) P-C4' energy: -26.379
flat angles C4'-P-C4' energy: -27.755
flat angles P-C4'-P energy: -14.975
tors. eta vs tors. theta energy: -30.441
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: 9
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -362.287224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.287224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.581949 (E_RNA)
where:
Base-Base interactions energy: -240.220
where: short stacking energy: -94.238
Base-Backbone interact. energy: 0.717
local terms energy: -124.078172
where:
bonds (distance) C4'-P energy: -26.522
bonds (distance) P-C4' energy: -23.897
flat angles C4'-P-C4' energy: -31.269
flat angles P-C4'-P energy: -19.223
tors. eta vs tors. theta energy: -23.167
Dist. restrs. and SS energy: 1.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -412.318642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.318642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.861878 (E_RNA)
where:
Base-Base interactions energy: -286.129
where: short stacking energy: -107.074
Base-Backbone interact. energy: 0.076
local terms energy: -126.809235
where:
bonds (distance) C4'-P energy: -28.467
bonds (distance) P-C4' energy: -27.965
flat angles C4'-P-C4' energy: -25.719
flat angles P-C4'-P energy: -13.184
tors. eta vs tors. theta energy: -31.474
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -565.430278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.430278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.438068 (E_RNA)
where:
Base-Base interactions energy: -405.616
where: short stacking energy: -154.916
Base-Backbone interact. energy: -0.501
local terms energy: -160.320351
where:
bonds (distance) C4'-P energy: -27.559
bonds (distance) P-C4' energy: -38.794
flat angles C4'-P-C4' energy: -31.648
flat angles P-C4'-P energy: -26.020
tors. eta vs tors. theta energy: -36.299
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: 2, replica: 6
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -520.468597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.468597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.044733 (E_RNA)
where:
Base-Base interactions energy: -352.883
where: short stacking energy: -148.205
Base-Backbone interact. energy: 0.027
local terms energy: -168.188476
where:
bonds (distance) C4'-P energy: -30.845
bonds (distance) P-C4' energy: -34.531
flat angles C4'-P-C4' energy: -37.415
flat angles P-C4'-P energy: -20.683
tors. eta vs tors. theta energy: -44.714
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: 290
Temperature: 1.000000
Total energy: -507.284823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.284823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.486053 (E_RNA)
where:
Base-Base interactions energy: -352.841
where: short stacking energy: -147.512
Base-Backbone interact. energy: 0.267
local terms energy: -154.912519
where:
bonds (distance) C4'-P energy: -25.783
bonds (distance) P-C4' energy: -31.512
flat angles C4'-P-C4' energy: -34.021
flat angles P-C4'-P energy: -21.333
tors. eta vs tors. theta energy: -42.263
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -509.077315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.077315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.409848 (E_RNA)
where:
Base-Base interactions energy: -343.446
where: short stacking energy: -125.892
Base-Backbone interact. energy: -0.448
local terms energy: -165.516216
where:
bonds (distance) C4'-P energy: -34.179
bonds (distance) P-C4' energy: -29.136
flat angles C4'-P-C4' energy: -36.360
flat angles P-C4'-P energy: -24.003
tors. eta vs tors. theta energy: -41.839
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -475.922519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.922519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.042973 (E_RNA)
where:
Base-Base interactions energy: -338.103
where: short stacking energy: -127.447
Base-Backbone interact. energy: -2.039
local terms energy: -136.900382
where:
bonds (distance) C4'-P energy: -31.106
bonds (distance) P-C4' energy: -30.953
flat angles C4'-P-C4' energy: -27.164
flat angles P-C4'-P energy: -13.406
tors. eta vs tors. theta energy: -34.272
Dist. restrs. and SS energy: 1.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -462.005817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.005817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.349477 (E_RNA)
where:
Base-Base interactions energy: -312.489
where: short stacking energy: -127.365
Base-Backbone interact. energy: -1.860
local terms energy: -148.000570
where:
bonds (distance) C4'-P energy: -29.015
bonds (distance) P-C4' energy: -30.547
flat angles C4'-P-C4' energy: -32.871
flat angles P-C4'-P energy: -23.342
tors. eta vs tors. theta energy: -32.226
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -467.896447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.896447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.771772 (E_RNA)
where:
Base-Base interactions energy: -332.697
where: short stacking energy: -129.711
Base-Backbone interact. energy: 1.215
local terms energy: -137.290211
where:
bonds (distance) C4'-P energy: -26.941
bonds (distance) P-C4' energy: -20.292
flat angles C4'-P-C4' energy: -38.487
flat angles P-C4'-P energy: -13.734
tors. eta vs tors. theta energy: -37.836
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: 8, replica: 1
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -439.550576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.550576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.350774 (E_RNA)
where:
Base-Base interactions energy: -306.011
where: short stacking energy: -133.677
Base-Backbone interact. energy: 0.494
local terms energy: -134.833998
where:
bonds (distance) C4'-P energy: -20.102
bonds (distance) P-C4' energy: -30.091
flat angles C4'-P-C4' energy: -27.766
flat angles P-C4'-P energy: -22.399
tors. eta vs tors. theta energy: -34.476
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: 9, replica: 2
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -436.332282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.332282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.189594 (E_RNA)
where:
Base-Base interactions energy: -309.766
where: short stacking energy: -114.821
Base-Backbone interact. energy: -0.872
local terms energy: -126.551719
where:
bonds (distance) C4'-P energy: -26.448
bonds (distance) P-C4' energy: -25.581
flat angles C4'-P-C4' energy: -26.315
flat angles P-C4'-P energy: -12.531
tors. eta vs tors. theta energy: -35.676
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: 9
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -381.701606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.701606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.002595 (E_RNA)
where:
Base-Base interactions energy: -263.434
where: short stacking energy: -97.160
Base-Backbone interact. energy: 3.092
local terms energy: -121.660833
where:
bonds (distance) C4'-P energy: -28.649
bonds (distance) P-C4' energy: -20.948
flat angles C4'-P-C4' energy: -29.716
flat angles P-C4'-P energy: -22.067
tors. eta vs tors. theta energy: -20.281
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: 1, replica: 7
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -559.415076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.415076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.263653 (E_RNA)
where:
Base-Base interactions energy: -389.046
where: short stacking energy: -140.387
Base-Backbone interact. energy: -2.041
local terms energy: -169.177205
where:
bonds (distance) C4'-P energy: -36.500
bonds (distance) P-C4' energy: -33.054
flat angles C4'-P-C4' energy: -34.497
flat angles P-C4'-P energy: -22.314
tors. eta vs tors. theta energy: -42.813
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: 2, replica: 6
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -530.034777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.034777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.848667 (E_RNA)
where:
Base-Base interactions energy: -350.902
where: short stacking energy: -146.521
Base-Backbone interact. energy: -1.611
local terms energy: -178.335504
where:
bonds (distance) C4'-P energy: -35.896
bonds (distance) P-C4' energy: -34.722
flat angles C4'-P-C4' energy: -38.478
flat angles P-C4'-P energy: -23.774
tors. eta vs tors. theta energy: -45.466
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: 3, replica: 10
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -509.515887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.515887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.946174 (E_RNA)
where:
Base-Base interactions energy: -347.928
where: short stacking energy: -137.749
Base-Backbone interact. energy: -0.486
local terms energy: -161.532640
where:
bonds (distance) C4'-P energy: -33.909
bonds (distance) P-C4' energy: -35.926
flat angles C4'-P-C4' energy: -35.017
flat angles P-C4'-P energy: -19.203
tors. eta vs tors. theta energy: -37.478
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: 291
Temperature: 1.050000
Total energy: -489.512404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.512404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.723997 (E_RNA)
where:
Base-Base interactions energy: -328.498
where: short stacking energy: -136.214
Base-Backbone interact. energy: -1.500
local terms energy: -159.725385
where:
bonds (distance) C4'-P energy: -34.254
bonds (distance) P-C4' energy: -33.984
flat angles C4'-P-C4' energy: -32.248
flat angles P-C4'-P energy: -19.586
tors. eta vs tors. theta energy: -39.653
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: 5
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -490.465181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.465181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.672925 (E_RNA)
where:
Base-Base interactions energy: -348.327
where: short stacking energy: -134.951
Base-Backbone interact. energy: -0.030
local terms energy: -144.316063
where:
bonds (distance) C4'-P energy: -33.389
bonds (distance) P-C4' energy: -30.009
flat angles C4'-P-C4' energy: -25.146
flat angles P-C4'-P energy: -16.357
tors. eta vs tors. theta energy: -39.415
Dist. restrs. and SS energy: 2.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -456.847520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.847520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.417051 (E_RNA)
where:
Base-Base interactions energy: -307.947
where: short stacking energy: -125.882
Base-Backbone interact. energy: -0.351
local terms energy: -149.118853
where:
bonds (distance) C4'-P energy: -23.061
bonds (distance) P-C4' energy: -30.703
flat angles C4'-P-C4' energy: -42.860
flat angles P-C4'-P energy: -19.975
tors. eta vs tors. theta energy: -32.519
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -455.874363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.874363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.605629 (E_RNA)
where:
Base-Base interactions energy: -298.555
where: short stacking energy: -121.204
Base-Backbone interact. energy: -0.861
local terms energy: -157.189829
where:
bonds (distance) C4'-P energy: -32.173
bonds (distance) P-C4' energy: -35.260
flat angles C4'-P-C4' energy: -30.800
flat angles P-C4'-P energy: -24.238
tors. eta vs tors. theta energy: -34.718
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -453.020252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.020252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.781300 (E_RNA)
where:
Base-Base interactions energy: -316.305
where: short stacking energy: -126.489
Base-Backbone interact. energy: -0.428
local terms energy: -137.048407
where:
bonds (distance) C4'-P energy: -19.985
bonds (distance) P-C4' energy: -24.319
flat angles C4'-P-C4' energy: -40.312
flat angles P-C4'-P energy: -20.737
tors. eta vs tors. theta energy: -31.695
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -415.773044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.773044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.922880 (E_RNA)
where:
Base-Base interactions energy: -284.369
where: short stacking energy: -114.565
Base-Backbone interact. energy: -1.180
local terms energy: -130.373245
where:
bonds (distance) C4'-P energy: -19.963
bonds (distance) P-C4' energy: -27.396
flat angles C4'-P-C4' energy: -26.951
flat angles P-C4'-P energy: -26.005
tors. eta vs tors. theta energy: -30.058
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: 10, replica: 9
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -394.267033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.267033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.751508 (E_RNA)
where:
Base-Base interactions energy: -275.864
where: short stacking energy: -100.430
Base-Backbone interact. energy: 1.183
local terms energy: -120.070279
where:
bonds (distance) C4'-P energy: -23.055
bonds (distance) P-C4' energy: -33.355
flat angles C4'-P-C4' energy: -28.770
flat angles P-C4'-P energy: -15.420
tors. eta vs tors. theta energy: -19.470
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: 1, replica: 7
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -560.571972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.571972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.097356 (E_RNA)
where:
Base-Base interactions energy: -402.568
where: short stacking energy: -154.407
Base-Backbone interact. energy: -0.909
local terms energy: -157.619735
where:
bonds (distance) C4'-P energy: -26.622
bonds (distance) P-C4' energy: -36.907
flat angles C4'-P-C4' energy: -37.129
flat angles P-C4'-P energy: -16.194
tors. eta vs tors. theta energy: -40.768
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: 6
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -523.606618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.606618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.857956 (E_RNA)
where:
Base-Base interactions energy: -354.977
where: short stacking energy: -150.467
Base-Backbone interact. energy: -0.993
local terms energy: -167.888824
where:
bonds (distance) C4'-P energy: -31.155
bonds (distance) P-C4' energy: -31.456
flat angles C4'-P-C4' energy: -34.182
flat angles P-C4'-P energy: -22.483
tors. eta vs tors. theta energy: -48.613
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: 10
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -514.205854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.205854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.545506 (E_RNA)
where:
Base-Base interactions energy: -354.922
where: short stacking energy: -153.311
Base-Backbone interact. energy: 0.171
local terms energy: -159.794910
where:
bonds (distance) C4'-P energy: -34.658
bonds (distance) P-C4' energy: -37.620
flat angles C4'-P-C4' energy: -31.349
flat angles P-C4'-P energy: -17.994
tors. eta vs tors. theta energy: -38.173
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -481.701140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.701140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.987400 (E_RNA)
where:
Base-Base interactions energy: -327.418
where: short stacking energy: -140.662
Base-Backbone interact. energy: -1.122
local terms energy: -153.446913
where:
bonds (distance) C4'-P energy: -29.222
bonds (distance) P-C4' energy: -29.887
flat angles C4'-P-C4' energy: -37.887
flat angles P-C4'-P energy: -18.587
tors. eta vs tors. theta energy: -37.864
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: 5, replica: 5
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -496.635212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.635212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.583719 (E_RNA)
where:
Base-Base interactions energy: -339.077
where: short stacking energy: -144.934
Base-Backbone interact. energy: -0.673
local terms energy: -157.834164
where:
bonds (distance) C4'-P energy: -26.933
bonds (distance) P-C4' energy: -35.316
flat angles C4'-P-C4' energy: -39.367
flat angles P-C4'-P energy: -18.148
tors. eta vs tors. theta energy: -38.071
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -469.956656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.956656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.770080 (E_RNA)
where:
Base-Base interactions energy: -316.106
where: short stacking energy: -121.867
Base-Backbone interact. energy: -1.816
local terms energy: -152.848091
where:
bonds (distance) C4'-P energy: -34.115
bonds (distance) P-C4' energy: -32.950
flat angles C4'-P-C4' energy: -30.959
flat angles P-C4'-P energy: -25.870
tors. eta vs tors. theta energy: -28.953
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: 2
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -468.750250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.750250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.409400 (E_RNA)
where:
Base-Base interactions energy: -317.197
where: short stacking energy: -129.106
Base-Backbone interact. energy: 0.825
local terms energy: -153.037673
where:
bonds (distance) C4'-P energy: -27.973
bonds (distance) P-C4' energy: -27.122
flat angles C4'-P-C4' energy: -32.968
flat angles P-C4'-P energy: -25.806
tors. eta vs tors. theta energy: -39.168
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -446.079851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.079851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.425240 (E_RNA)
where:
Base-Base interactions energy: -310.860
where: short stacking energy: -126.470
Base-Backbone interact. energy: 0.549
local terms energy: -136.114697
where:
bonds (distance) C4'-P energy: -26.378
bonds (distance) P-C4' energy: -34.946
flat angles C4'-P-C4' energy: -22.472
flat angles P-C4'-P energy: -18.054
tors. eta vs tors. theta energy: -34.264
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: 1
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -404.592116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.592116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.388749 (E_RNA)
where:
Base-Base interactions energy: -266.810
where: short stacking energy: -116.373
Base-Backbone interact. energy: -0.296
local terms energy: -138.282981
where:
bonds (distance) C4'-P energy: -29.230
bonds (distance) P-C4' energy: -26.456
flat angles C4'-P-C4' energy: -28.064
flat angles P-C4'-P energy: -23.274
tors. eta vs tors. theta energy: -31.259
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -398.392285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.392285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.690243 (E_RNA)
where:
Base-Base interactions energy: -274.028
where: short stacking energy: -108.445
Base-Backbone interact. energy: -0.379
local terms energy: -124.283531
where:
bonds (distance) C4'-P energy: -27.497
bonds (distance) P-C4' energy: -18.658
flat angles C4'-P-C4' energy: -33.314
flat angles P-C4'-P energy: -18.746
tors. eta vs tors. theta energy: -26.069
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: 1, replica: 7
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -570.941242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.941242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.593376 (E_RNA)
where:
Base-Base interactions energy: -411.649
where: short stacking energy: -151.274
Base-Backbone interact. energy: -1.459
local terms energy: -158.485121
where:
bonds (distance) C4'-P energy: -28.705
bonds (distance) P-C4' energy: -31.957
flat angles C4'-P-C4' energy: -36.473
flat angles P-C4'-P energy: -22.435
tors. eta vs tors. theta energy: -38.915
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: 6
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -539.517622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.517622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.801867 (E_RNA)
where:
Base-Base interactions energy: -361.897
where: short stacking energy: -149.487
Base-Backbone interact. energy: -0.333
local terms energy: -177.571019
where:
bonds (distance) C4'-P energy: -31.396
bonds (distance) P-C4' energy: -38.142
flat angles C4'-P-C4' energy: -38.995
flat angles P-C4'-P energy: -26.496
tors. eta vs tors. theta energy: -42.542
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: 10
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -522.562866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.562866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.565737 (E_RNA)
where:
Base-Base interactions energy: -359.408
where: short stacking energy: -144.485
Base-Backbone interact. energy: 3.198
local terms energy: -166.355604
where:
bonds (distance) C4'-P energy: -31.265
bonds (distance) P-C4' energy: -27.443
flat angles C4'-P-C4' energy: -37.241
flat angles P-C4'-P energy: -25.490
tors. eta vs tors. theta energy: -44.917
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -490.784080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.784080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.181502 (E_RNA)
where:
Base-Base interactions energy: -332.152
where: short stacking energy: -140.596
Base-Backbone interact. energy: -0.872
local terms energy: -158.157976
where:
bonds (distance) C4'-P energy: -33.080
bonds (distance) P-C4' energy: -31.110
flat angles C4'-P-C4' energy: -31.802
flat angles P-C4'-P energy: -23.249
tors. eta vs tors. theta energy: -38.917
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: 4
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -469.886894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.886894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.038358 (E_RNA)
where:
Base-Base interactions energy: -315.374
where: short stacking energy: -119.016
Base-Backbone interact. energy: -1.923
local terms energy: -153.741954
where:
bonds (distance) C4'-P energy: -31.121
bonds (distance) P-C4' energy: -33.363
flat angles C4'-P-C4' energy: -32.760
flat angles P-C4'-P energy: -24.867
tors. eta vs tors. theta energy: -31.631
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: 6, replica: 3
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -464.990774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.990774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.890946 (E_RNA)
where:
Base-Base interactions energy: -320.335
where: short stacking energy: -129.846
Base-Backbone interact. energy: -0.388
local terms energy: -145.167154
where:
bonds (distance) C4'-P energy: -25.939
bonds (distance) P-C4' energy: -33.405
flat angles C4'-P-C4' energy: -32.210
flat angles P-C4'-P energy: -20.133
tors. eta vs tors. theta energy: -33.481
Dist. restrs. and SS energy: 0.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -448.504782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.504782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.756422 (E_RNA)
where:
Base-Base interactions energy: -316.714
where: short stacking energy: -126.860
Base-Backbone interact. energy: -0.675
local terms energy: -131.368248
where:
bonds (distance) C4'-P energy: -24.047
bonds (distance) P-C4' energy: -22.497
flat angles C4'-P-C4' energy: -34.775
flat angles P-C4'-P energy: -14.198
tors. eta vs tors. theta energy: -35.852
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: 1
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -418.919501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.919501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.925069 (E_RNA)
where:
Base-Base interactions energy: -282.775
where: short stacking energy: -114.691
Base-Backbone interact. energy: -1.022
local terms energy: -136.128859
where:
bonds (distance) C4'-P energy: -29.006
bonds (distance) P-C4' energy: -28.001
flat angles C4'-P-C4' energy: -33.072
flat angles P-C4'-P energy: -20.644
tors. eta vs tors. theta energy: -25.406
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -436.829837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.829837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.612953 (E_RNA)
where:
Base-Base interactions energy: -293.924
where: short stacking energy: -129.114
Base-Backbone interact. energy: -0.513
local terms energy: -143.176610
where:
bonds (distance) C4'-P energy: -26.722
bonds (distance) P-C4' energy: -31.371
flat angles C4'-P-C4' energy: -30.189
flat angles P-C4'-P energy: -18.902
tors. eta vs tors. theta energy: -35.992
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: 10, replica: 9
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -375.511245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.511245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.114113 (E_RNA)
where:
Base-Base interactions energy: -252.247
where: short stacking energy: -90.021
Base-Backbone interact. energy: -1.603
local terms energy: -122.264147
where:
bonds (distance) C4'-P energy: -31.747
bonds (distance) P-C4' energy: -24.388
flat angles C4'-P-C4' energy: -31.310
flat angles P-C4'-P energy: -16.792
tors. eta vs tors. theta energy: -18.026
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: 1, replica: 7
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -561.308015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.308015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.887276 (E_RNA)
where:
Base-Base interactions energy: -396.154
where: short stacking energy: -140.239
Base-Backbone interact. energy: -0.594
local terms energy: -165.139276
where:
bonds (distance) C4'-P energy: -38.243
bonds (distance) P-C4' energy: -27.219
flat angles C4'-P-C4' energy: -41.092
flat angles P-C4'-P energy: -17.114
tors. eta vs tors. theta energy: -41.471
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: 6
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -508.437584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.437584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.725426 (E_RNA)
where:
Base-Base interactions energy: -349.195
where: short stacking energy: -128.185
Base-Backbone interact. energy: -1.886
local terms energy: -157.644853
where:
bonds (distance) C4'-P energy: -26.106
bonds (distance) P-C4' energy: -31.072
flat angles C4'-P-C4' energy: -39.519
flat angles P-C4'-P energy: -22.761
tors. eta vs tors. theta energy: -38.186
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: 5
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -516.076632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.076632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.849255 (E_RNA)
where:
Base-Base interactions energy: -354.836
where: short stacking energy: -141.140
Base-Backbone interact. energy: -1.256
local terms energy: -160.757718
where:
bonds (distance) C4'-P energy: -34.041
bonds (distance) P-C4' energy: -30.903
flat angles C4'-P-C4' energy: -31.300
flat angles P-C4'-P energy: -24.523
tors. eta vs tors. theta energy: -39.992
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -490.097332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.097332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.514941 (E_RNA)
where:
Base-Base interactions energy: -329.322
where: short stacking energy: -132.885
Base-Backbone interact. energy: -2.819
local terms energy: -158.373737
where:
bonds (distance) C4'-P energy: -31.052
bonds (distance) P-C4' energy: -34.101
flat angles C4'-P-C4' energy: -34.347
flat angles P-C4'-P energy: -18.084
tors. eta vs tors. theta energy: -40.790
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -472.147288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.147288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.342272 (E_RNA)
where:
Base-Base interactions energy: -315.993
where: short stacking energy: -120.277
Base-Backbone interact. energy: -0.444
local terms energy: -155.905178
where:
bonds (distance) C4'-P energy: -32.691
bonds (distance) P-C4' energy: -30.244
flat angles C4'-P-C4' energy: -33.287
flat angles P-C4'-P energy: -23.653
tors. eta vs tors. theta energy: -36.030
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: 6, replica: 4
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -465.534971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.534971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.021060 (E_RNA)
where:
Base-Base interactions energy: -316.266
where: short stacking energy: -118.269
Base-Backbone interact. energy: -1.098
local terms energy: -149.656407
where:
bonds (distance) C4'-P energy: -27.298
bonds (distance) P-C4' energy: -34.329
flat angles C4'-P-C4' energy: -35.497
flat angles P-C4'-P energy: -20.512
tors. eta vs tors. theta energy: -32.020
Dist. restrs. and SS energy: 1.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -434.471958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.471958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.474073 (E_RNA)
where:
Base-Base interactions energy: -295.937
where: short stacking energy: -120.103
Base-Backbone interact. energy: -2.005
local terms energy: -137.532190
where:
bonds (distance) C4'-P energy: -20.442
bonds (distance) P-C4' energy: -25.806
flat angles C4'-P-C4' energy: -39.202
flat angles P-C4'-P energy: -25.215
tors. eta vs tors. theta energy: -26.866
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: 8, replica: 1
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -405.812223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.812223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.105660 (E_RNA)
where:
Base-Base interactions energy: -285.279
where: short stacking energy: -114.118
Base-Backbone interact. energy: -0.478
local terms energy: -120.348409
where:
bonds (distance) C4'-P energy: -23.365
bonds (distance) P-C4' energy: -24.970
flat angles C4'-P-C4' energy: -26.403
flat angles P-C4'-P energy: -19.680
tors. eta vs tors. theta energy: -25.930
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: 9, replica: 9
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -393.093203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.093203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.209088 (E_RNA)
where:
Base-Base interactions energy: -258.264
where: short stacking energy: -99.537
Base-Backbone interact. energy: -0.926
local terms energy: -134.018809
where:
bonds (distance) C4'-P energy: -24.516
bonds (distance) P-C4' energy: -21.818
flat angles C4'-P-C4' energy: -37.917
flat angles P-C4'-P energy: -24.252
tors. eta vs tors. theta energy: -25.516
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: 10, replica: 8
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -407.018364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.018364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.434416 (E_RNA)
where:
Base-Base interactions energy: -292.088
where: short stacking energy: -109.508
Base-Backbone interact. energy: -0.144
local terms energy: -115.202333
where:
bonds (distance) C4'-P energy: -20.341
bonds (distance) P-C4' energy: -24.413
flat angles C4'-P-C4' energy: -26.856
flat angles P-C4'-P energy: -21.023
tors. eta vs tors. theta energy: -22.570
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -566.387160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.387160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.561638 (E_RNA)
where:
Base-Base interactions energy: -403.974
where: short stacking energy: -156.484
Base-Backbone interact. energy: -1.243
local terms energy: -162.344244
where:
bonds (distance) C4'-P energy: -30.566
bonds (distance) P-C4' energy: -36.358
flat angles C4'-P-C4' energy: -36.086
flat angles P-C4'-P energy: -19.863
tors. eta vs tors. theta energy: -39.472
Dist. restrs. and SS energy: 1.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -535.414351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.414351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.742823 (E_RNA)
where:
Base-Base interactions energy: -366.045
where: short stacking energy: -141.540
Base-Backbone interact. energy: -0.485
local terms energy: -169.212316
where:
bonds (distance) C4'-P energy: -34.715
bonds (distance) P-C4' energy: -31.011
flat angles C4'-P-C4' energy: -38.300
flat angles P-C4'-P energy: -21.311
tors. eta vs tors. theta energy: -43.874
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: 5
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -512.733749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.733749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.307185 (E_RNA)
where:
Base-Base interactions energy: -348.628
where: short stacking energy: -144.513
Base-Backbone interact. energy: -2.164
local terms energy: -162.514710
where:
bonds (distance) C4'-P energy: -34.903
bonds (distance) P-C4' energy: -30.137
flat angles C4'-P-C4' energy: -33.718
flat angles P-C4'-P energy: -23.453
tors. eta vs tors. theta energy: -40.304
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: 3
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -512.859729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.859729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.204641 (E_RNA)
where:
Base-Base interactions energy: -354.977
where: short stacking energy: -139.337
Base-Backbone interact. energy: -0.890
local terms energy: -157.337500
where:
bonds (distance) C4'-P energy: -29.770
bonds (distance) P-C4' energy: -30.049
flat angles C4'-P-C4' energy: -32.147
flat angles P-C4'-P energy: -25.655
tors. eta vs tors. theta energy: -39.717
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -474.069883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.069883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.128512 (E_RNA)
where:
Base-Base interactions energy: -320.509
where: short stacking energy: -142.293
Base-Backbone interact. energy: -0.399
local terms energy: -154.220466
where:
bonds (distance) C4'-P energy: -31.615
bonds (distance) P-C4' energy: -26.415
flat angles C4'-P-C4' energy: -36.047
flat angles P-C4'-P energy: -23.153
tors. eta vs tors. theta energy: -36.990
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: 6, replica: 2
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -428.836721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.836721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.429483 (E_RNA)
where:
Base-Base interactions energy: -301.338
where: short stacking energy: -108.679
Base-Backbone interact. energy: 0.974
local terms energy: -129.065430
where:
bonds (distance) C4'-P energy: -28.879
bonds (distance) P-C4' energy: -26.372
flat angles C4'-P-C4' energy: -31.774
flat angles P-C4'-P energy: -22.782
tors. eta vs tors. theta energy: -19.260
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -452.819013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.819013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.820959 (E_RNA)
where:
Base-Base interactions energy: -307.010
where: short stacking energy: -131.429
Base-Backbone interact. energy: 0.199
local terms energy: -147.010408
where:
bonds (distance) C4'-P energy: -31.801
bonds (distance) P-C4' energy: -27.948
flat angles C4'-P-C4' energy: -27.659
flat angles P-C4'-P energy: -25.405
tors. eta vs tors. theta energy: -34.198
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: 8, replica: 1
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -433.942116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.942116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.384802 (E_RNA)
where:
Base-Base interactions energy: -301.705
where: short stacking energy: -113.331
Base-Backbone interact. energy: -1.350
local terms energy: -131.329615
where:
bonds (distance) C4'-P energy: -26.166
bonds (distance) P-C4' energy: -28.118
flat angles C4'-P-C4' energy: -33.250
flat angles P-C4'-P energy: -15.497
tors. eta vs tors. theta energy: -28.298
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: 9
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -395.290216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.290216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.074022 (E_RNA)
where:
Base-Base interactions energy: -273.680
where: short stacking energy: -94.859
Base-Backbone interact. energy: -0.828
local terms energy: -121.566481
where:
bonds (distance) C4'-P energy: -26.417
bonds (distance) P-C4' energy: -32.303
flat angles C4'-P-C4' energy: -26.200
flat angles P-C4'-P energy: -15.273
tors. eta vs tors. theta energy: -21.374
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -399.672170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.672170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.109263 (E_RNA)
where:
Base-Base interactions energy: -276.190
where: short stacking energy: -110.371
Base-Backbone interact. energy: 5.691
local terms energy: -130.609524
where:
bonds (distance) C4'-P energy: -27.241
bonds (distance) P-C4' energy: -32.903
flat angles C4'-P-C4' energy: -32.411
flat angles P-C4'-P energy: -14.898
tors. eta vs tors. theta energy: -23.158
Dist. restrs. and SS energy: 1.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -541.932250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.932250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.475304 (E_RNA)
where:
Base-Base interactions energy: -376.413
where: short stacking energy: -145.830
Base-Backbone interact. energy: -1.457
local terms energy: -164.605820
where:
bonds (distance) C4'-P energy: -33.010
bonds (distance) P-C4' energy: -34.342
flat angles C4'-P-C4' energy: -36.560
flat angles P-C4'-P energy: -19.640
tors. eta vs tors. theta energy: -41.054
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: 2, replica: 7
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -544.031308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.031308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.023313 (E_RNA)
where:
Base-Base interactions energy: -386.564
where: short stacking energy: -145.195
Base-Backbone interact. energy: 0.984
local terms energy: -159.443202
where:
bonds (distance) C4'-P energy: -32.004
bonds (distance) P-C4' energy: -34.108
flat angles C4'-P-C4' energy: -36.333
flat angles P-C4'-P energy: -14.066
tors. eta vs tors. theta energy: -42.932
Dist. restrs. and SS energy: 0.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -536.737343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.737343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.629202 (E_RNA)
where:
Base-Base interactions energy: -368.877
where: short stacking energy: -143.196
Base-Backbone interact. energy: -1.108
local terms energy: -167.644348
where:
bonds (distance) C4'-P energy: -30.347
bonds (distance) P-C4' energy: -33.044
flat angles C4'-P-C4' energy: -30.587
flat angles P-C4'-P energy: -28.544
tors. eta vs tors. theta energy: -45.121
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -511.404466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.404466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.157130 (E_RNA)
where:
Base-Base interactions energy: -355.153
where: short stacking energy: -143.754
Base-Backbone interact. energy: -1.188
local terms energy: -155.816393
where:
bonds (distance) C4'-P energy: -32.007
bonds (distance) P-C4' energy: -35.666
flat angles C4'-P-C4' energy: -29.744
flat angles P-C4'-P energy: -18.653
tors. eta vs tors. theta energy: -39.747
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: 5, replica: 2
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -474.962107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.962107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.345129 (E_RNA)
where:
Base-Base interactions energy: -317.497
where: short stacking energy: -125.979
Base-Backbone interact. energy: -0.546
local terms energy: -157.301774
where:
bonds (distance) C4'-P energy: -35.726
bonds (distance) P-C4' energy: -27.561
flat angles C4'-P-C4' energy: -31.129
flat angles P-C4'-P energy: -28.843
tors. eta vs tors. theta energy: -34.043
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: 10
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -493.831232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.831232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.934232 (E_RNA)
where:
Base-Base interactions energy: -342.529
where: short stacking energy: -135.463
Base-Backbone interact. energy: -0.767
local terms energy: -150.637925
where:
bonds (distance) C4'-P energy: -31.598
bonds (distance) P-C4' energy: -24.525
flat angles C4'-P-C4' energy: -35.524
flat angles P-C4'-P energy: -24.875
tors. eta vs tors. theta energy: -34.117
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -452.189063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.189063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.644391 (E_RNA)
where:
Base-Base interactions energy: -324.127
where: short stacking energy: -124.676
Base-Backbone interact. energy: -0.831
local terms energy: -127.686320
where:
bonds (distance) C4'-P energy: -24.078
bonds (distance) P-C4' energy: -28.249
flat angles C4'-P-C4' energy: -31.103
flat angles P-C4'-P energy: -12.277
tors. eta vs tors. theta energy: -31.980
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -469.400599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.400599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.411795 (E_RNA)
where:
Base-Base interactions energy: -327.288
where: short stacking energy: -126.325
Base-Backbone interact. energy: -1.252
local terms energy: -141.872596
where:
bonds (distance) C4'-P energy: -27.441
bonds (distance) P-C4' energy: -29.324
flat angles C4'-P-C4' energy: -31.453
flat angles P-C4'-P energy: -20.248
tors. eta vs tors. theta energy: -33.407
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -395.671309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.671309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.483272 (E_RNA)
where:
Base-Base interactions energy: -274.874
where: short stacking energy: -99.443
Base-Backbone interact. energy: -0.186
local terms energy: -121.423767
where:
bonds (distance) C4'-P energy: -31.390
bonds (distance) P-C4' energy: -34.072
flat angles C4'-P-C4' energy: -23.671
flat angles P-C4'-P energy: -7.295
tors. eta vs tors. theta energy: -24.996
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -394.548634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.548634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.384648 (E_RNA)
where:
Base-Base interactions energy: -277.039
where: short stacking energy: -106.811
Base-Backbone interact. energy: 0.108
local terms energy: -118.453997
where:
bonds (distance) C4'-P energy: -33.609
bonds (distance) P-C4' energy: -15.130
flat angles C4'-P-C4' energy: -26.388
flat angles P-C4'-P energy: -19.811
tors. eta vs tors. theta energy: -23.517
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -530.993313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.993313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.058920 (E_RNA)
where:
Base-Base interactions energy: -355.019
where: short stacking energy: -149.094
Base-Backbone interact. energy: -0.660
local terms energy: -176.379916
where:
bonds (distance) C4'-P energy: -33.329
bonds (distance) P-C4' energy: -35.811
flat angles C4'-P-C4' energy: -38.616
flat angles P-C4'-P energy: -25.585
tors. eta vs tors. theta energy: -43.039
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -550.074143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.074143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.812267 (E_RNA)
where:
Base-Base interactions energy: -390.021
where: short stacking energy: -149.113
Base-Backbone interact. energy: -1.704
local terms energy: -160.087087
where:
bonds (distance) C4'-P energy: -33.221
bonds (distance) P-C4' energy: -34.461
flat angles C4'-P-C4' energy: -34.677
flat angles P-C4'-P energy: -18.539
tors. eta vs tors. theta energy: -39.190
Dist. restrs. and SS energy: 1.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -532.265828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.265828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.738844 (E_RNA)
where:
Base-Base interactions energy: -377.036
where: short stacking energy: -143.759
Base-Backbone interact. energy: -0.414
local terms energy: -155.289096
where:
bonds (distance) C4'-P energy: -31.467
bonds (distance) P-C4' energy: -30.574
flat angles C4'-P-C4' energy: -33.780
flat angles P-C4'-P energy: -20.615
tors. eta vs tors. theta energy: -38.853
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -499.543265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.543265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.853791 (E_RNA)
where:
Base-Base interactions energy: -350.890
where: short stacking energy: -132.751
Base-Backbone interact. energy: -0.799
local terms energy: -148.164978
where:
bonds (distance) C4'-P energy: -27.159
bonds (distance) P-C4' energy: -26.227
flat angles C4'-P-C4' energy: -29.579
flat angles P-C4'-P energy: -23.630
tors. eta vs tors. theta energy: -41.570
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -483.206532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.206532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.386782 (E_RNA)
where:
Base-Base interactions energy: -332.168
where: short stacking energy: -128.156
Base-Backbone interact. energy: 1.515
local terms energy: -152.733790
where:
bonds (distance) C4'-P energy: -31.205
bonds (distance) P-C4' energy: -25.637
flat angles C4'-P-C4' energy: -37.537
flat angles P-C4'-P energy: -17.930
tors. eta vs tors. theta energy: -40.423
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: 10
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -497.266800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.266800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.644844 (E_RNA)
where:
Base-Base interactions energy: -336.379
where: short stacking energy: -133.771
Base-Backbone interact. energy: -1.212
local terms energy: -160.053148
where:
bonds (distance) C4'-P energy: -30.032
bonds (distance) P-C4' energy: -33.651
flat angles C4'-P-C4' energy: -39.822
flat angles P-C4'-P energy: -19.307
tors. eta vs tors. theta energy: -37.241
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -438.617806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.617806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.124661 (E_RNA)
where:
Base-Base interactions energy: -294.771
where: short stacking energy: -116.232
Base-Backbone interact. energy: 0.392
local terms energy: -144.745947
where:
bonds (distance) C4'-P energy: -29.962
bonds (distance) P-C4' energy: -31.561
flat angles C4'-P-C4' energy: -26.509
flat angles P-C4'-P energy: -25.889
tors. eta vs tors. theta energy: -30.825
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: 8, replica: 4
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -447.344555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.344555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.995251 (E_RNA)
where:
Base-Base interactions energy: -316.171
where: short stacking energy: -120.236
Base-Backbone interact. energy: -2.068
local terms energy: -129.756081
where:
bonds (distance) C4'-P energy: -29.306
bonds (distance) P-C4' energy: -18.028
flat angles C4'-P-C4' energy: -33.712
flat angles P-C4'-P energy: -15.686
tors. eta vs tors. theta energy: -33.024
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: 9
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -391.598384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.598384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.958536 (E_RNA)
where:
Base-Base interactions energy: -272.255
where: short stacking energy: -103.865
Base-Backbone interact. energy: 0.604
local terms energy: -120.307155
where:
bonds (distance) C4'-P energy: -19.582
bonds (distance) P-C4' energy: -26.237
flat angles C4'-P-C4' energy: -31.886
flat angles P-C4'-P energy: -17.569
tors. eta vs tors. theta energy: -25.032
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: 10, replica: 8
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -401.721017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.721017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.781154 (E_RNA)
where:
Base-Base interactions energy: -264.921
where: short stacking energy: -96.436
Base-Backbone interact. energy: -0.843
local terms energy: -137.017017
where:
bonds (distance) C4'-P energy: -26.864
bonds (distance) P-C4' energy: -25.093
flat angles C4'-P-C4' energy: -32.868
flat angles P-C4'-P energy: -22.054
tors. eta vs tors. theta energy: -30.137
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: 1, replica: 6
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -535.066716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.066716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.744825 (E_RNA)
where:
Base-Base interactions energy: -372.347
where: short stacking energy: -141.686
Base-Backbone interact. energy: -0.466
local terms energy: -162.931748
where:
bonds (distance) C4'-P energy: -32.258
bonds (distance) P-C4' energy: -34.113
flat angles C4'-P-C4' energy: -36.524
flat angles P-C4'-P energy: -17.686
tors. eta vs tors. theta energy: -42.350
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -538.094141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.094141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.542429 (E_RNA)
where:
Base-Base interactions energy: -377.171
where: short stacking energy: -151.126
Base-Backbone interact. energy: -0.860
local terms energy: -160.511280
where:
bonds (distance) C4'-P energy: -32.506
bonds (distance) P-C4' energy: -33.096
flat angles C4'-P-C4' energy: -32.128
flat angles P-C4'-P energy: -24.038
tors. eta vs tors. theta energy: -38.743
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -502.200283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.200283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.947660 (E_RNA)
where:
Base-Base interactions energy: -353.039
where: short stacking energy: -134.819
Base-Backbone interact. energy: -3.137
local terms energy: -146.770899
where:
bonds (distance) C4'-P energy: -30.048
bonds (distance) P-C4' energy: -27.508
flat angles C4'-P-C4' energy: -32.947
flat angles P-C4'-P energy: -21.090
tors. eta vs tors. theta energy: -35.178
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -510.301440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.301440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.960476 (E_RNA)
where:
Base-Base interactions energy: -347.902
where: short stacking energy: -144.665
Base-Backbone interact. energy: 5.406
local terms energy: -168.463890
where:
bonds (distance) C4'-P energy: -35.795
bonds (distance) P-C4' energy: -36.236
flat angles C4'-P-C4' energy: -34.605
flat angles P-C4'-P energy: -23.736
tors. eta vs tors. theta energy: -38.092
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -478.603833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.603833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.770558 (E_RNA)
where:
Base-Base interactions energy: -333.450
where: short stacking energy: -124.531
Base-Backbone interact. energy: 0.114
local terms energy: -145.434134
where:
bonds (distance) C4'-P energy: -26.128
bonds (distance) P-C4' energy: -28.766
flat angles C4'-P-C4' energy: -38.483
flat angles P-C4'-P energy: -20.408
tors. eta vs tors. theta energy: -31.648
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 298
Temperature: 1.150000
Total energy: -462.378550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.378550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.487185 (E_RNA)
where:
Base-Base interactions energy: -309.388
where: short stacking energy: -120.357
Base-Backbone interact. energy: -1.666
local terms energy: -152.433669
where:
bonds (distance) C4'-P energy: -36.688
bonds (distance) P-C4' energy: -23.552
flat angles C4'-P-C4' energy: -37.863
flat angles P-C4'-P energy: -22.926
tors. eta vs tors. theta energy: -31.403
Dist. restrs. and SS energy: 1.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -479.629400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.629400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.815017 (E_RNA)
where:
Base-Base interactions energy: -326.585
where: short stacking energy: -130.235
Base-Backbone interact. energy: -0.291
local terms energy: -153.939564
where:
bonds (distance) C4'-P energy: -30.186
bonds (distance) P-C4' energy: -25.687
flat angles C4'-P-C4' energy: -30.407
flat angles P-C4'-P energy: -25.602
tors. eta vs tors. theta energy: -42.058
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: 1
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -433.244165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.244165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.377252 (E_RNA)
where:
Base-Base interactions energy: -292.009
where: short stacking energy: -114.344
Base-Backbone interact. energy: 0.134
local terms energy: -141.502216
where:
bonds (distance) C4'-P energy: -28.124
bonds (distance) P-C4' energy: -27.930
flat angles C4'-P-C4' energy: -24.223
flat angles P-C4'-P energy: -26.747
tors. eta vs tors. theta energy: -34.478
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: 9, replica: 8
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -409.559342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.559342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.019746 (E_RNA)
where:
Base-Base interactions energy: -282.576
where: short stacking energy: -107.994
Base-Backbone interact. energy: -1.193
local terms energy: -126.251503
where:
bonds (distance) C4'-P energy: -27.322
bonds (distance) P-C4' energy: -12.032
flat angles C4'-P-C4' energy: -35.754
flat angles P-C4'-P energy: -18.158
tors. eta vs tors. theta energy: -32.986
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -383.619029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.619029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.902286 (E_RNA)
where:
Base-Base interactions energy: -257.334
where: short stacking energy: -101.237
Base-Backbone interact. energy: -2.843
local terms energy: -124.725276
where:
bonds (distance) C4'-P energy: -23.602
bonds (distance) P-C4' energy: -19.306
flat angles C4'-P-C4' energy: -29.945
flat angles P-C4'-P energy: -20.587
tors. eta vs tors. theta energy: -31.286
Dist. restrs. and SS energy: 1.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -532.868061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.868061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.631041 (E_RNA)
where:
Base-Base interactions energy: -371.632
where: short stacking energy: -145.133
Base-Backbone interact. energy: -0.444
local terms energy: -161.555909
where:
bonds (distance) C4'-P energy: -32.778
bonds (distance) P-C4' energy: -27.043
flat angles C4'-P-C4' energy: -35.765
flat angles P-C4'-P energy: -20.989
tors. eta vs tors. theta energy: -44.981
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: 2, replica: 7
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -536.374351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.374351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.130183 (E_RNA)
where:
Base-Base interactions energy: -368.551
where: short stacking energy: -145.070
Base-Backbone interact. energy: -0.567
local terms energy: -168.012823
where:
bonds (distance) C4'-P energy: -29.997
bonds (distance) P-C4' energy: -37.354
flat angles C4'-P-C4' energy: -35.818
flat angles P-C4'-P energy: -20.600
tors. eta vs tors. theta energy: -44.243
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: 3, replica: 3
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -520.858597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.858597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.047990 (E_RNA)
where:
Base-Base interactions energy: -373.977
where: short stacking energy: -148.246
Base-Backbone interact. energy: -1.519
local terms energy: -145.552112
where:
bonds (distance) C4'-P energy: -29.201
bonds (distance) P-C4' energy: -33.057
flat angles C4'-P-C4' energy: -33.964
flat angles P-C4'-P energy: -8.731
tors. eta vs tors. theta energy: -40.599
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: 5
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -521.992614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.992614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.575624 (E_RNA)
where:
Base-Base interactions energy: -351.419
where: short stacking energy: -150.057
Base-Backbone interact. energy: -0.684
local terms energy: -170.473156
where:
bonds (distance) C4'-P energy: -28.200
bonds (distance) P-C4' energy: -38.108
flat angles C4'-P-C4' energy: -32.217
flat angles P-C4'-P energy: -29.531
tors. eta vs tors. theta energy: -42.417
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: 5, replica: 2
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -478.933085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.933085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.914541 (E_RNA)
where:
Base-Base interactions energy: -325.044
where: short stacking energy: -124.335
Base-Backbone interact. energy: -0.053
local terms energy: -154.817054
where:
bonds (distance) C4'-P energy: -32.828
bonds (distance) P-C4' energy: -29.527
flat angles C4'-P-C4' energy: -37.846
flat angles P-C4'-P energy: -19.322
tors. eta vs tors. theta energy: -35.293
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -461.445649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.445649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.424998 (E_RNA)
where:
Base-Base interactions energy: -316.249
where: short stacking energy: -121.521
Base-Backbone interact. energy: -0.731
local terms energy: -145.445364
where:
bonds (distance) C4'-P energy: -30.422
bonds (distance) P-C4' energy: -32.299
flat angles C4'-P-C4' energy: -26.031
flat angles P-C4'-P energy: -19.068
tors. eta vs tors. theta energy: -37.625
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: 10
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -451.069652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.069652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.429420 (E_RNA)
where:
Base-Base interactions energy: -309.280
where: short stacking energy: -114.481
Base-Backbone interact. energy: -1.274
local terms energy: -140.874706
where:
bonds (distance) C4'-P energy: -37.469
bonds (distance) P-C4' energy: -29.584
flat angles C4'-P-C4' energy: -39.147
flat angles P-C4'-P energy: -11.291
tors. eta vs tors. theta energy: -23.383
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: 8, replica: 8
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -431.212953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.212953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.591379 (E_RNA)
where:
Base-Base interactions energy: -304.040
where: short stacking energy: -127.804
Base-Backbone interact. energy: 0.647
local terms energy: -128.198087
where:
bonds (distance) C4'-P energy: -26.336
bonds (distance) P-C4' energy: -27.107
flat angles C4'-P-C4' energy: -27.755
flat angles P-C4'-P energy: -15.123
tors. eta vs tors. theta energy: -31.877
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: 9, replica: 1
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -393.008447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.008447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.459313 (E_RNA)
where:
Base-Base interactions energy: -275.892
where: short stacking energy: -106.748
Base-Backbone interact. energy: 0.713
local terms energy: -118.280285
where:
bonds (distance) C4'-P energy: -23.745
bonds (distance) P-C4' energy: -29.089
flat angles C4'-P-C4' energy: -32.037
flat angles P-C4'-P energy: -13.735
tors. eta vs tors. theta energy: -19.675
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -412.137281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.137281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.069850 (E_RNA)
where:
Base-Base interactions energy: -300.623
where: short stacking energy: -114.470
Base-Backbone interact. energy: -0.388
local terms energy: -112.058983
where:
bonds (distance) C4'-P energy: -16.860
bonds (distance) P-C4' energy: -24.139
flat angles C4'-P-C4' energy: -24.883
flat angles P-C4'-P energy: -16.545
tors. eta vs tors. theta energy: -29.631
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: 7
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -531.082140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.082140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.657827 (E_RNA)
where:
Base-Base interactions energy: -363.945
where: short stacking energy: -154.416
Base-Backbone interact. energy: -0.298
local terms energy: -167.415165
where:
bonds (distance) C4'-P energy: -32.344
bonds (distance) P-C4' energy: -34.275
flat angles C4'-P-C4' energy: -38.897
flat angles P-C4'-P energy: -20.960
tors. eta vs tors. theta energy: -40.938
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -525.610085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.610085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.171161 (E_RNA)
where:
Base-Base interactions energy: -357.644
where: short stacking energy: -148.913
Base-Backbone interact. energy: -1.283
local terms energy: -167.244256
where:
bonds (distance) C4'-P energy: -28.945
bonds (distance) P-C4' energy: -36.610
flat angles C4'-P-C4' energy: -33.118
flat angles P-C4'-P energy: -22.240
tors. eta vs tors. theta energy: -46.331
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: 5
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -492.094274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.094274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.762971 (E_RNA)
where:
Base-Base interactions energy: -327.827
where: short stacking energy: -134.962
Base-Backbone interact. energy: -0.729
local terms energy: -164.207415
where:
bonds (distance) C4'-P energy: -38.887
bonds (distance) P-C4' energy: -30.860
flat angles C4'-P-C4' energy: -30.742
flat angles P-C4'-P energy: -24.657
tors. eta vs tors. theta energy: -39.061
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -522.062007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.062007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.203737 (E_RNA)
where:
Base-Base interactions energy: -371.082
where: short stacking energy: -138.804
Base-Backbone interact. energy: -0.410
local terms energy: -150.712346
where:
bonds (distance) C4'-P energy: -28.596
bonds (distance) P-C4' energy: -27.805
flat angles C4'-P-C4' energy: -30.917
flat angles P-C4'-P energy: -23.064
tors. eta vs tors. theta energy: -40.331
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: 2
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -489.608378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.608378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.026546 (E_RNA)
where:
Base-Base interactions energy: -331.761
where: short stacking energy: -123.308
Base-Backbone interact. energy: -2.060
local terms energy: -156.205460
where:
bonds (distance) C4'-P energy: -28.617
bonds (distance) P-C4' energy: -31.915
flat angles C4'-P-C4' energy: -32.276
flat angles P-C4'-P energy: -25.472
tors. eta vs tors. theta energy: -37.925
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: 4
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -456.756344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.756344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.246689 (E_RNA)
where:
Base-Base interactions energy: -307.926
where: short stacking energy: -133.065
Base-Backbone interact. energy: -0.627
local terms energy: -148.693477
where:
bonds (distance) C4'-P energy: -36.525
bonds (distance) P-C4' energy: -27.885
flat angles C4'-P-C4' energy: -32.881
flat angles P-C4'-P energy: -19.824
tors. eta vs tors. theta energy: -31.579
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -464.138867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.138867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.707339 (E_RNA)
where:
Base-Base interactions energy: -331.174
where: short stacking energy: -133.109
Base-Backbone interact. energy: -0.783
local terms energy: -132.749938
where:
bonds (distance) C4'-P energy: -21.540
bonds (distance) P-C4' energy: -28.733
flat angles C4'-P-C4' energy: -32.757
flat angles P-C4'-P energy: -14.113
tors. eta vs tors. theta energy: -35.607
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -432.164021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.164021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.390277 (E_RNA)
where:
Base-Base interactions energy: -289.099
where: short stacking energy: -108.766
Base-Backbone interact. energy: 0.934
local terms energy: -144.225391
where:
bonds (distance) C4'-P energy: -35.171
bonds (distance) P-C4' energy: -30.002
flat angles C4'-P-C4' energy: -32.503
flat angles P-C4'-P energy: -19.706
tors. eta vs tors. theta energy: -26.844
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: 300
Temperature: 1.300000
Total energy: -387.596344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.596344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.332701 (E_RNA)
where:
Base-Base interactions energy: -260.670
where: short stacking energy: -99.053
Base-Backbone interact. energy: -0.758
local terms energy: -126.904563
where:
bonds (distance) C4'-P energy: -30.656
bonds (distance) P-C4' energy: -31.981
flat angles C4'-P-C4' energy: -30.802
flat angles P-C4'-P energy: -10.827
tors. eta vs tors. theta energy: -22.638
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: 10, replica: 9
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -397.446986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.446986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.718524 (E_RNA)
where:
Base-Base interactions energy: -283.253
where: short stacking energy: -103.718
Base-Backbone interact. energy: -0.426
local terms energy: -115.039472
where:
bonds (distance) C4'-P energy: -25.017
bonds (distance) P-C4' energy: -21.909
flat angles C4'-P-C4' energy: -27.090
flat angles P-C4'-P energy: -12.007
tors. eta vs tors. theta energy: -29.016
Dist. restrs. and SS energy: 1.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -550.109346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.109346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.063008 (E_RNA)
where:
Base-Base interactions energy: -387.839
where: short stacking energy: -148.168
Base-Backbone interact. energy: 0.456
local terms energy: -163.679699
where:
bonds (distance) C4'-P energy: -31.073
bonds (distance) P-C4' energy: -33.671
flat angles C4'-P-C4' energy: -34.068
flat angles P-C4'-P energy: -23.710
tors. eta vs tors. theta energy: -41.158
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: 6
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -525.654038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.654038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.765274 (E_RNA)
where:
Base-Base interactions energy: -354.250
where: short stacking energy: -144.402
Base-Backbone interact. energy: -1.174
local terms energy: -171.341387
where:
bonds (distance) C4'-P energy: -38.685
bonds (distance) P-C4' energy: -36.404
flat angles C4'-P-C4' energy: -32.644
flat angles P-C4'-P energy: -24.952
tors. eta vs tors. theta energy: -38.656
Dist. restrs. and SS energy: 1.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -513.442083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.442083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.272110 (E_RNA)
where:
Base-Base interactions energy: -357.556
where: short stacking energy: -148.665
Base-Backbone interact. energy: -0.967
local terms energy: -155.748906
where:
bonds (distance) C4'-P energy: -24.214
bonds (distance) P-C4' energy: -32.139
flat angles C4'-P-C4' energy: -36.564
flat angles P-C4'-P energy: -21.919
tors. eta vs tors. theta energy: -40.913
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -512.212647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.212647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.506099 (E_RNA)
where:
Base-Base interactions energy: -355.608
where: short stacking energy: -126.321
Base-Backbone interact. energy: -1.071
local terms energy: -155.826969
where:
bonds (distance) C4'-P energy: -27.579
bonds (distance) P-C4' energy: -28.134
flat angles C4'-P-C4' energy: -36.353
flat angles P-C4'-P energy: -24.706
tors. eta vs tors. theta energy: -39.055
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -489.206297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.206297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.880212 (E_RNA)
where:
Base-Base interactions energy: -334.750
where: short stacking energy: -133.767
Base-Backbone interact. energy: 0.226
local terms energy: -155.356017
where:
bonds (distance) C4'-P energy: -32.199
bonds (distance) P-C4' energy: -28.433
flat angles C4'-P-C4' energy: -32.737
flat angles P-C4'-P energy: -21.385
tors. eta vs tors. theta energy: -40.601
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -446.270524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.270524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.436247 (E_RNA)
where:
Base-Base interactions energy: -308.567
where: short stacking energy: -114.326
Base-Backbone interact. energy: 0.028
local terms energy: -139.896658
where:
bonds (distance) C4'-P energy: -35.845
bonds (distance) P-C4' energy: -27.178
flat angles C4'-P-C4' energy: -32.268
flat angles P-C4'-P energy: -17.506
tors. eta vs tors. theta energy: -27.100
Dist. restrs. and SS energy: 2.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -455.751991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.751991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.406885 (E_RNA)
where:
Base-Base interactions energy: -303.717
where: short stacking energy: -114.767
Base-Backbone interact. energy: -0.506
local terms energy: -152.184013
where:
bonds (distance) C4'-P energy: -30.215
bonds (distance) P-C4' energy: -36.426
flat angles C4'-P-C4' energy: -29.139
flat angles P-C4'-P energy: -20.521
tors. eta vs tors. theta energy: -35.882
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -417.072641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.072641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.559534 (E_RNA)
where:
Base-Base interactions energy: -274.445
where: short stacking energy: -114.388
Base-Backbone interact. energy: -2.032
local terms energy: -141.082456
where:
bonds (distance) C4'-P energy: -31.350
bonds (distance) P-C4' energy: -37.788
flat angles C4'-P-C4' energy: -31.571
flat angles P-C4'-P energy: -13.724
tors. eta vs tors. theta energy: -26.650
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: 10
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -431.692458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.692458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.875291 (E_RNA)
where:
Base-Base interactions energy: -306.273
where: short stacking energy: -120.434
Base-Backbone interact. energy: -1.793
local terms energy: -123.809021
where:
bonds (distance) C4'-P energy: -18.142
bonds (distance) P-C4' energy: -31.534
flat angles C4'-P-C4' energy: -28.318
flat angles P-C4'-P energy: -19.577
tors. eta vs tors. theta energy: -26.239
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: 10, replica: 9
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -410.959747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.959747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.980991 (E_RNA)
where:
Base-Base interactions energy: -288.487
where: short stacking energy: -111.838
Base-Backbone interact. energy: -0.526
local terms energy: -122.968586
where:
bonds (distance) C4'-P energy: -22.668
bonds (distance) P-C4' energy: -20.247
flat angles C4'-P-C4' energy: -37.283
flat angles P-C4'-P energy: -20.196
tors. eta vs tors. theta energy: -22.574
Dist. restrs. and SS energy: 1.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -531.714492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.714492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.051387 (E_RNA)
where:
Base-Base interactions energy: -357.132
where: short stacking energy: -144.283
Base-Backbone interact. energy: 0.966
local terms energy: -175.885647
where:
bonds (distance) C4'-P energy: -34.476
bonds (distance) P-C4' energy: -32.686
flat angles C4'-P-C4' energy: -38.282
flat angles P-C4'-P energy: -28.726
tors. eta vs tors. theta energy: -41.715
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: 7
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -521.823904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.823904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.086537 (E_RNA)
where:
Base-Base interactions energy: -359.283
where: short stacking energy: -139.137
Base-Backbone interact. energy: -0.874
local terms energy: -161.929619
where:
bonds (distance) C4'-P energy: -29.955
bonds (distance) P-C4' energy: -31.852
flat angles C4'-P-C4' energy: -33.370
flat angles P-C4'-P energy: -27.209
tors. eta vs tors. theta energy: -39.543
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: 3
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -526.331073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.331073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.943089 (E_RNA)
where:
Base-Base interactions energy: -361.268
where: short stacking energy: -147.152
Base-Backbone interact. energy: -2.372
local terms energy: -163.303553
where:
bonds (distance) C4'-P energy: -29.883
bonds (distance) P-C4' energy: -32.644
flat angles C4'-P-C4' energy: -36.583
flat angles P-C4'-P energy: -25.590
tors. eta vs tors. theta energy: -38.604
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -504.508161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.508161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.427001 (E_RNA)
where:
Base-Base interactions energy: -354.163
where: short stacking energy: -142.322
Base-Backbone interact. energy: -0.965
local terms energy: -150.299452
where:
bonds (distance) C4'-P energy: -21.696
bonds (distance) P-C4' energy: -35.685
flat angles C4'-P-C4' energy: -35.109
flat angles P-C4'-P energy: -20.838
tors. eta vs tors. theta energy: -36.971
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: 2
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -485.580962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.580962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.922227 (E_RNA)
where:
Base-Base interactions energy: -327.523
where: short stacking energy: -138.985
Base-Backbone interact. energy: -1.369
local terms energy: -157.029855
where:
bonds (distance) C4'-P energy: -31.261
bonds (distance) P-C4' energy: -29.270
flat angles C4'-P-C4' energy: -32.711
flat angles P-C4'-P energy: -20.960
tors. eta vs tors. theta energy: -42.828
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: 302
Temperature: 1.150000
Total energy: -450.055865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.055865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.609320 (E_RNA)
where:
Base-Base interactions energy: -312.952
where: short stacking energy: -118.517
Base-Backbone interact. energy: -0.297
local terms energy: -137.359885
where:
bonds (distance) C4'-P energy: -22.954
bonds (distance) P-C4' energy: -36.395
flat angles C4'-P-C4' energy: -27.630
flat angles P-C4'-P energy: -18.426
tors. eta vs tors. theta energy: -31.955
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: 1
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -415.471094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.471094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.576259 (E_RNA)
where:
Base-Base interactions energy: -273.365
where: short stacking energy: -102.952
Base-Backbone interact. energy: -1.298
local terms energy: -140.912698
where:
bonds (distance) C4'-P energy: -26.582
bonds (distance) P-C4' energy: -32.635
flat angles C4'-P-C4' energy: -33.700
flat angles P-C4'-P energy: -20.665
tors. eta vs tors. theta energy: -27.330
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -434.661975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.661975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.379183 (E_RNA)
where:
Base-Base interactions energy: -296.763
where: short stacking energy: -113.323
Base-Backbone interact. energy: -1.093
local terms energy: -138.523398
where:
bonds (distance) C4'-P energy: -33.224
bonds (distance) P-C4' energy: -26.504
flat angles C4'-P-C4' energy: -27.139
flat angles P-C4'-P energy: -17.179
tors. eta vs tors. theta energy: -34.478
Dist. restrs. and SS energy: 1.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -422.760614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.760614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.058569 (E_RNA)
where:
Base-Base interactions energy: -288.826
where: short stacking energy: -117.543
Base-Backbone interact. energy: -0.741
local terms energy: -133.491443
where:
bonds (distance) C4'-P energy: -23.744
bonds (distance) P-C4' energy: -27.818
flat angles C4'-P-C4' energy: -28.333
flat angles P-C4'-P energy: -20.729
tors. eta vs tors. theta energy: -32.867
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -347.003514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.003514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.175640 (E_RNA)
where:
Base-Base interactions energy: -230.367
where: short stacking energy: -87.415
Base-Backbone interact. energy: -0.577
local terms energy: -119.231611
where:
bonds (distance) C4'-P energy: -16.142
bonds (distance) P-C4' energy: -31.671
flat angles C4'-P-C4' energy: -31.473
flat angles P-C4'-P energy: -20.861
tors. eta vs tors. theta energy: -19.084
Dist. restrs. and SS energy: 3.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -540.138959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.138959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.591561 (E_RNA)
where:
Base-Base interactions energy: -359.454
where: short stacking energy: -154.293
Base-Backbone interact. energy: -1.407
local terms energy: -179.731328
where:
bonds (distance) C4'-P energy: -36.797
bonds (distance) P-C4' energy: -34.848
flat angles C4'-P-C4' energy: -32.730
flat angles P-C4'-P energy: -26.650
tors. eta vs tors. theta energy: -48.706
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -539.649643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.649643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.702563 (E_RNA)
where:
Base-Base interactions energy: -374.835
where: short stacking energy: -142.704
Base-Backbone interact. energy: -0.150
local terms energy: -165.718033
where:
bonds (distance) C4'-P energy: -27.650
bonds (distance) P-C4' energy: -34.570
flat angles C4'-P-C4' energy: -40.535
flat angles P-C4'-P energy: -21.528
tors. eta vs tors. theta energy: -41.436
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: 3, replica: 3
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -530.695075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.695075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.906378 (E_RNA)
where:
Base-Base interactions energy: -386.693
where: short stacking energy: -152.099
Base-Backbone interact. energy: 2.169
local terms energy: -146.382034
where:
bonds (distance) C4'-P energy: -28.418
bonds (distance) P-C4' energy: -35.243
flat angles C4'-P-C4' energy: -30.253
flat angles P-C4'-P energy: -20.012
tors. eta vs tors. theta energy: -32.456
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -516.103501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.103501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.476935 (E_RNA)
where:
Base-Base interactions energy: -359.182
where: short stacking energy: -139.372
Base-Backbone interact. energy: 0.045
local terms energy: -157.339831
where:
bonds (distance) C4'-P energy: -35.249
bonds (distance) P-C4' energy: -41.042
flat angles C4'-P-C4' energy: -27.761
flat angles P-C4'-P energy: -11.921
tors. eta vs tors. theta energy: -41.365
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: 2
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -485.992018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.992018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.439529 (E_RNA)
where:
Base-Base interactions energy: -326.348
where: short stacking energy: -134.049
Base-Backbone interact. energy: -1.194
local terms energy: -158.896944
where:
bonds (distance) C4'-P energy: -33.135
bonds (distance) P-C4' energy: -30.236
flat angles C4'-P-C4' energy: -33.364
flat angles P-C4'-P energy: -19.669
tors. eta vs tors. theta energy: -42.494
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -436.236411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.236411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.578958 (E_RNA)
where:
Base-Base interactions energy: -293.177
where: short stacking energy: -116.362
Base-Backbone interact. energy: -1.803
local terms energy: -141.599029
where:
bonds (distance) C4'-P energy: -28.284
bonds (distance) P-C4' energy: -30.909
flat angles C4'-P-C4' energy: -35.161
flat angles P-C4'-P energy: -20.632
tors. eta vs tors. theta energy: -26.612
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -437.500326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.500326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.030633 (E_RNA)
where:
Base-Base interactions energy: -305.863
where: short stacking energy: -104.272
Base-Backbone interact. energy: -0.553
local terms energy: -131.615507
where:
bonds (distance) C4'-P energy: -24.767
bonds (distance) P-C4' energy: -33.034
flat angles C4'-P-C4' energy: -27.077
flat angles P-C4'-P energy: -17.386
tors. eta vs tors. theta energy: -29.352
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -439.879439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.879439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.690941 (E_RNA)
where:
Base-Base interactions energy: -302.328
where: short stacking energy: -117.102
Base-Backbone interact. energy: 0.129
local terms energy: -138.491381
where:
bonds (distance) C4'-P energy: -29.242
bonds (distance) P-C4' energy: -27.558
flat angles C4'-P-C4' energy: -32.694
flat angles P-C4'-P energy: -16.904
tors. eta vs tors. theta energy: -32.094
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: 303
Temperature: 1.300000
Total energy: -435.380489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.380489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.958257 (E_RNA)
where:
Base-Base interactions energy: -293.921
where: short stacking energy: -109.590
Base-Backbone interact. energy: -0.694
local terms energy: -141.343276
where:
bonds (distance) C4'-P energy: -29.291
bonds (distance) P-C4' energy: -32.826
flat angles C4'-P-C4' energy: -31.823
flat angles P-C4'-P energy: -19.933
tors. eta vs tors. theta energy: -27.471
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -352.110593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.110593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.083339 (E_RNA)
where:
Base-Base interactions energy: -231.301
where: short stacking energy: -95.281
Base-Backbone interact. energy: -0.614
local terms energy: -127.167615
where:
bonds (distance) C4'-P energy: -27.858
bonds (distance) P-C4' energy: -37.425
flat angles C4'-P-C4' energy: -23.299
flat angles P-C4'-P energy: -17.601
tors. eta vs tors. theta energy: -20.984
Dist. restrs. and SS energy: 6.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -520.771313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.771313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.463018 (E_RNA)
where:
Base-Base interactions energy: -369.153
where: short stacking energy: -152.725
Base-Backbone interact. energy: -1.766
local terms energy: -150.544034
where:
bonds (distance) C4'-P energy: -27.196
bonds (distance) P-C4' energy: -31.750
flat angles C4'-P-C4' energy: -34.980
flat angles P-C4'-P energy: -15.810
tors. eta vs tors. theta energy: -40.808
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: 2, replica: 7
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -551.061772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.061772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.373988 (E_RNA)
where:
Base-Base interactions energy: -391.407
where: short stacking energy: -150.746
Base-Backbone interact. energy: 0.533
local terms energy: -161.500446
where:
bonds (distance) C4'-P energy: -34.300
bonds (distance) P-C4' energy: -30.127
flat angles C4'-P-C4' energy: -38.282
flat angles P-C4'-P energy: -15.307
tors. eta vs tors. theta energy: -43.485
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: 3, replica: 3
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -526.348854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.348854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.504839 (E_RNA)
where:
Base-Base interactions energy: -376.143
where: short stacking energy: -135.363
Base-Backbone interact. energy: 4.549
local terms energy: -154.910877
where:
bonds (distance) C4'-P energy: -24.612
bonds (distance) P-C4' energy: -31.538
flat angles C4'-P-C4' energy: -36.638
flat angles P-C4'-P energy: -24.906
tors. eta vs tors. theta energy: -37.217
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: 4, replica: 5
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -493.143536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.143536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.011359 (E_RNA)
where:
Base-Base interactions energy: -345.958
where: short stacking energy: -134.695
Base-Backbone interact. energy: -0.700
local terms energy: -147.353314
where:
bonds (distance) C4'-P energy: -27.350
bonds (distance) P-C4' energy: -25.870
flat angles C4'-P-C4' energy: -35.124
flat angles P-C4'-P energy: -26.054
tors. eta vs tors. theta energy: -32.956
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: 2
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -487.145930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.145930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.394241 (E_RNA)
where:
Base-Base interactions energy: -338.595
where: short stacking energy: -139.844
Base-Backbone interact. energy: 0.182
local terms energy: -148.981843
where:
bonds (distance) C4'-P energy: -30.422
bonds (distance) P-C4' energy: -24.633
flat angles C4'-P-C4' energy: -35.428
flat angles P-C4'-P energy: -21.054
tors. eta vs tors. theta energy: -37.444
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: 6, replica: 1
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -425.721627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.721627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.076416 (E_RNA)
where:
Base-Base interactions energy: -296.152
where: short stacking energy: -110.096
Base-Backbone interact. energy: -0.266
local terms energy: -129.658211
where:
bonds (distance) C4'-P energy: -28.878
bonds (distance) P-C4' energy: -32.125
flat angles C4'-P-C4' energy: -33.699
flat angles P-C4'-P energy: -11.595
tors. eta vs tors. theta energy: -23.362
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: 7, replica: 10
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -445.123360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.123360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.370739 (E_RNA)
where:
Base-Base interactions energy: -308.565
where: short stacking energy: -115.693
Base-Backbone interact. energy: -1.003
local terms energy: -135.802438
where:
bonds (distance) C4'-P energy: -29.894
bonds (distance) P-C4' energy: -29.383
flat angles C4'-P-C4' energy: -31.312
flat angles P-C4'-P energy: -17.256
tors. eta vs tors. theta energy: -27.957
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -419.713763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.713763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.847367 (E_RNA)
where:
Base-Base interactions energy: -281.209
where: short stacking energy: -104.157
Base-Backbone interact. energy: -1.653
local terms energy: -137.984815
where:
bonds (distance) C4'-P energy: -26.321
bonds (distance) P-C4' energy: -33.417
flat angles C4'-P-C4' energy: -29.082
flat angles P-C4'-P energy: -15.979
tors. eta vs tors. theta energy: -33.185
Dist. restrs. and SS energy: 1.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -436.725246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.725246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.426669 (E_RNA)
where:
Base-Base interactions energy: -287.068
where: short stacking energy: -109.347
Base-Backbone interact. energy: 1.758
local terms energy: -152.116861
where:
bonds (distance) C4'-P energy: -29.884
bonds (distance) P-C4' energy: -28.347
flat angles C4'-P-C4' energy: -33.653
flat angles P-C4'-P energy: -30.061
tors. eta vs tors. theta energy: -30.171
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: 9
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -350.555011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.555011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.878575 (E_RNA)
where:
Base-Base interactions energy: -253.446
where: short stacking energy: -94.823
Base-Backbone interact. energy: 3.613
local terms energy: -105.045510
where:
bonds (distance) C4'-P energy: -24.151
bonds (distance) P-C4' energy: -31.654
flat angles C4'-P-C4' energy: -18.750
flat angles P-C4'-P energy: -11.884
tors. eta vs tors. theta energy: -18.606
Dist. restrs. and SS energy: 4.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -532.893040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.893040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.589628 (E_RNA)
where:
Base-Base interactions energy: -362.214
where: short stacking energy: -151.208
Base-Backbone interact. energy: -0.853
local terms energy: -170.522662
where:
bonds (distance) C4'-P energy: -27.989
bonds (distance) P-C4' energy: -37.059
flat angles C4'-P-C4' energy: -38.414
flat angles P-C4'-P energy: -19.458
tors. eta vs tors. theta energy: -47.602
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: 7
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -559.897304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.897304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.235722 (E_RNA)
where:
Base-Base interactions energy: -399.370
where: short stacking energy: -151.938
Base-Backbone interact. energy: -0.461
local terms energy: -160.405430
where:
bonds (distance) C4'-P energy: -33.200
bonds (distance) P-C4' energy: -27.753
flat angles C4'-P-C4' energy: -35.471
flat angles P-C4'-P energy: -22.077
tors. eta vs tors. theta energy: -41.904
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -516.911097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.911097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.213385 (E_RNA)
where:
Base-Base interactions energy: -372.393
where: short stacking energy: -148.623
Base-Backbone interact. energy: -2.416
local terms energy: -142.404367
where:
bonds (distance) C4'-P energy: -22.546
bonds (distance) P-C4' energy: -27.649
flat angles C4'-P-C4' energy: -31.422
flat angles P-C4'-P energy: -20.227
tors. eta vs tors. theta energy: -40.561
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: 5
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -504.065700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.065700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.825363 (E_RNA)
where:
Base-Base interactions energy: -340.740
where: short stacking energy: -141.292
Base-Backbone interact. energy: -0.825
local terms energy: -163.259983
where:
bonds (distance) C4'-P energy: -29.044
bonds (distance) P-C4' energy: -31.568
flat angles C4'-P-C4' energy: -34.681
flat angles P-C4'-P energy: -22.920
tors. eta vs tors. theta energy: -45.047
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: 2
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -503.134174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.134174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.125412 (E_RNA)
where:
Base-Base interactions energy: -339.430
where: short stacking energy: -140.888
Base-Backbone interact. energy: 0.237
local terms energy: -164.933135
where:
bonds (distance) C4'-P energy: -32.534
bonds (distance) P-C4' energy: -27.539
flat angles C4'-P-C4' energy: -35.962
flat angles P-C4'-P energy: -29.541
tors. eta vs tors. theta energy: -39.359
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: 6, replica: 10
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -448.288621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.288621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.799069 (E_RNA)
where:
Base-Base interactions energy: -304.460
where: short stacking energy: -121.314
Base-Backbone interact. energy: -1.814
local terms energy: -142.525095
where:
bonds (distance) C4'-P energy: -27.471
bonds (distance) P-C4' energy: -33.941
flat angles C4'-P-C4' energy: -29.835
flat angles P-C4'-P energy: -20.344
tors. eta vs tors. theta energy: -30.934
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -431.026994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.026994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.416210 (E_RNA)
where:
Base-Base interactions energy: -298.088
where: short stacking energy: -117.937
Base-Backbone interact. energy: -0.923
local terms energy: -132.405202
where:
bonds (distance) C4'-P energy: -29.574
bonds (distance) P-C4' energy: -24.555
flat angles C4'-P-C4' energy: -32.915
flat angles P-C4'-P energy: -12.868
tors. eta vs tors. theta energy: -32.492
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -440.154211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.154211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.701367 (E_RNA)
where:
Base-Base interactions energy: -297.649
where: short stacking energy: -116.277
Base-Backbone interact. energy: -0.615
local terms energy: -142.438155
where:
bonds (distance) C4'-P energy: -30.675
bonds (distance) P-C4' energy: -27.819
flat angles C4'-P-C4' energy: -29.509
flat angles P-C4'-P energy: -24.596
tors. eta vs tors. theta energy: -29.839
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -409.377604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.377604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.057366 (E_RNA)
where:
Base-Base interactions energy: -290.975
where: short stacking energy: -97.018
Base-Backbone interact. energy: -0.558
local terms energy: -118.524155
where:
bonds (distance) C4'-P energy: -21.424
bonds (distance) P-C4' energy: -31.663
flat angles C4'-P-C4' energy: -28.974
flat angles P-C4'-P energy: -12.289
tors. eta vs tors. theta energy: -24.174
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -340.530794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.530794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.650933 (E_RNA)
where:
Base-Base interactions energy: -225.746
where: short stacking energy: -90.182
Base-Backbone interact. energy: -0.286
local terms energy: -117.619458
where:
bonds (distance) C4'-P energy: -21.049
bonds (distance) P-C4' energy: -21.893
flat angles C4'-P-C4' energy: -32.136
flat angles P-C4'-P energy: -17.353
tors. eta vs tors. theta energy: -25.189
Dist. restrs. and SS energy: 3.120 (S_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: 306
Temperature: 0.900000
Total energy: -556.682839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.682839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.247118 (E_RNA)
where:
Base-Base interactions energy: -395.055
where: short stacking energy: -154.232
Base-Backbone interact. energy: -0.534
local terms energy: -161.657747
where:
bonds (distance) C4'-P energy: -29.765
bonds (distance) P-C4' energy: -31.374
flat angles C4'-P-C4' energy: -39.074
flat angles P-C4'-P energy: -18.821
tors. eta vs tors. theta energy: -42.624
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: 2, replica: 6
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -525.374460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.374460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.825988 (E_RNA)
where:
Base-Base interactions energy: -355.007
where: short stacking energy: -148.139
Base-Backbone interact. energy: 2.381
local terms energy: -173.200525
where:
bonds (distance) C4'-P energy: -36.425
bonds (distance) P-C4' energy: -34.618
flat angles C4'-P-C4' energy: -34.394
flat angles P-C4'-P energy: -23.630
tors. eta vs tors. theta energy: -44.133
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: 5
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -518.836021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.836021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.088454 (E_RNA)
where:
Base-Base interactions energy: -357.417
where: short stacking energy: -149.122
Base-Backbone interact. energy: -1.911
local terms energy: -160.760025
where:
bonds (distance) C4'-P energy: -32.419
bonds (distance) P-C4' energy: -34.052
flat angles C4'-P-C4' energy: -34.423
flat angles P-C4'-P energy: -21.436
tors. eta vs tors. theta energy: -38.430
Dist. restrs. and SS energy: 1.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -522.998899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.998899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.829168 (E_RNA)
where:
Base-Base interactions energy: -367.597
where: short stacking energy: -139.358
Base-Backbone interact. energy: -0.739
local terms energy: -155.492970
where:
bonds (distance) C4'-P energy: -28.185
bonds (distance) P-C4' energy: -32.345
flat angles C4'-P-C4' energy: -37.418
flat angles P-C4'-P energy: -20.372
tors. eta vs tors. theta energy: -37.173
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: 5, replica: 2
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -523.444603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.444603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.156527 (E_RNA)
where:
Base-Base interactions energy: -360.843
where: short stacking energy: -148.702
Base-Backbone interact. energy: -0.739
local terms energy: -162.574011
where:
bonds (distance) C4'-P energy: -29.649
bonds (distance) P-C4' energy: -32.467
flat angles C4'-P-C4' energy: -30.234
flat angles P-C4'-P energy: -21.587
tors. eta vs tors. theta energy: -48.637
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -470.781065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.781065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.816265 (E_RNA)
where:
Base-Base interactions energy: -322.746
where: short stacking energy: -133.893
Base-Backbone interact. energy: -0.350
local terms energy: -147.720458
where:
bonds (distance) C4'-P energy: -33.827
bonds (distance) P-C4' energy: -31.472
flat angles C4'-P-C4' energy: -29.733
flat angles P-C4'-P energy: -20.557
tors. eta vs tors. theta energy: -32.132
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: 7, replica: 1
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -440.448390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.448390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.959551 (E_RNA)
where:
Base-Base interactions energy: -302.486
where: short stacking energy: -123.259
Base-Backbone interact. energy: -0.287
local terms energy: -138.187289
where:
bonds (distance) C4'-P energy: -22.918
bonds (distance) P-C4' energy: -30.790
flat angles C4'-P-C4' energy: -29.533
flat angles P-C4'-P energy: -18.988
tors. eta vs tors. theta energy: -35.958
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -431.288535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.288535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.211519 (E_RNA)
where:
Base-Base interactions energy: -289.832
where: short stacking energy: -117.312
Base-Backbone interact. energy: 1.976
local terms energy: -145.355494
where:
bonds (distance) C4'-P energy: -25.927
bonds (distance) P-C4' energy: -33.370
flat angles C4'-P-C4' energy: -38.112
flat angles P-C4'-P energy: -16.836
tors. eta vs tors. theta energy: -31.110
Dist. restrs. and SS energy: 1.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -434.562388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.562388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.477454 (E_RNA)
where:
Base-Base interactions energy: -301.804
where: short stacking energy: -123.455
Base-Backbone interact. energy: -0.595
local terms energy: -133.078951
where:
bonds (distance) C4'-P energy: -28.086
bonds (distance) P-C4' energy: -17.204
flat angles C4'-P-C4' energy: -30.242
flat angles P-C4'-P energy: -20.650
tors. eta vs tors. theta energy: -36.898
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: 9
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -355.990573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.990573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.569736 (E_RNA)
where:
Base-Base interactions energy: -239.732
where: short stacking energy: -94.085
Base-Backbone interact. energy: -0.431
local terms energy: -117.406164
where:
bonds (distance) C4'-P energy: -25.714
bonds (distance) P-C4' energy: -24.742
flat angles C4'-P-C4' energy: -30.196
flat angles P-C4'-P energy: -13.133
tors. eta vs tors. theta energy: -23.622
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: 1, replica: 7
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -553.117087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.117087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.227684 (E_RNA)
where:
Base-Base interactions energy: -402.121
where: short stacking energy: -149.984
Base-Backbone interact. energy: -0.770
local terms energy: -150.336667
where:
bonds (distance) C4'-P energy: -28.617
bonds (distance) P-C4' energy: -27.153
flat angles C4'-P-C4' energy: -35.579
flat angles P-C4'-P energy: -21.729
tors. eta vs tors. theta energy: -37.259
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -545.967542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.967542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.337370 (E_RNA)
where:
Base-Base interactions energy: -386.496
where: short stacking energy: -144.404
Base-Backbone interact. energy: 0.568
local terms energy: -160.409028
where:
bonds (distance) C4'-P energy: -29.034
bonds (distance) P-C4' energy: -36.232
flat angles C4'-P-C4' energy: -35.731
flat angles P-C4'-P energy: -18.937
tors. eta vs tors. theta energy: -40.475
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: 6
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -510.555534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.555534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.274485 (E_RNA)
where:
Base-Base interactions energy: -349.528
where: short stacking energy: -145.672
Base-Backbone interact. energy: -0.822
local terms energy: -160.924114
where:
bonds (distance) C4'-P energy: -31.994
bonds (distance) P-C4' energy: -27.748
flat angles C4'-P-C4' energy: -38.231
flat angles P-C4'-P energy: -18.182
tors. eta vs tors. theta energy: -44.769
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -542.197050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.197050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.473444 (E_RNA)
where:
Base-Base interactions energy: -385.060
where: short stacking energy: -153.413
Base-Backbone interact. energy: -0.946
local terms energy: -156.468270
where:
bonds (distance) C4'-P energy: -25.922
bonds (distance) P-C4' energy: -33.840
flat angles C4'-P-C4' energy: -34.650
flat angles P-C4'-P energy: -18.860
tors. eta vs tors. theta energy: -43.196
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -491.927333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.927333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.578614 (E_RNA)
where:
Base-Base interactions energy: -331.417
where: short stacking energy: -133.292
Base-Backbone interact. energy: 0.367
local terms energy: -161.529065
where:
bonds (distance) C4'-P energy: -25.767
bonds (distance) P-C4' energy: -34.854
flat angles C4'-P-C4' energy: -36.928
flat angles P-C4'-P energy: -26.101
tors. eta vs tors. theta energy: -37.878
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -455.113420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.113420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.504823 (E_RNA)
where:
Base-Base interactions energy: -303.590
where: short stacking energy: -121.237
Base-Backbone interact. energy: -0.328
local terms energy: -151.587122
where:
bonds (distance) C4'-P energy: -32.492
bonds (distance) P-C4' energy: -33.619
flat angles C4'-P-C4' energy: -34.112
flat angles P-C4'-P energy: -15.697
tors. eta vs tors. theta energy: -35.667
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -446.680749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.680749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.130238 (E_RNA)
where:
Base-Base interactions energy: -310.308
where: short stacking energy: -113.592
Base-Backbone interact. energy: 7.069
local terms energy: -143.890699
where:
bonds (distance) C4'-P energy: -28.135
bonds (distance) P-C4' energy: -24.272
flat angles C4'-P-C4' energy: -34.711
flat angles P-C4'-P energy: -25.746
tors. eta vs tors. theta energy: -31.027
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -423.587444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.587444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.028097 (E_RNA)
where:
Base-Base interactions energy: -293.751
where: short stacking energy: -113.505
Base-Backbone interact. energy: -0.462
local terms energy: -129.815245
where:
bonds (distance) C4'-P energy: -26.039
bonds (distance) P-C4' energy: -19.310
flat angles C4'-P-C4' energy: -34.824
flat angles P-C4'-P energy: -16.922
tors. eta vs tors. theta energy: -32.721
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -426.027601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.027601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.016648 (E_RNA)
where:
Base-Base interactions energy: -289.545
where: short stacking energy: -114.394
Base-Backbone interact. energy: -1.202
local terms energy: -136.269937
where:
bonds (distance) C4'-P energy: -24.852
bonds (distance) P-C4' energy: -30.443
flat angles C4'-P-C4' energy: -29.506
flat angles P-C4'-P energy: -16.928
tors. eta vs tors. theta energy: -34.541
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: 9
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -393.240207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.240207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.516129 (E_RNA)
where:
Base-Base interactions energy: -257.566
where: short stacking energy: -98.745
Base-Backbone interact. energy: -0.750
local terms energy: -136.199911
where:
bonds (distance) C4'-P energy: -28.291
bonds (distance) P-C4' energy: -23.417
flat angles C4'-P-C4' energy: -31.395
flat angles P-C4'-P energy: -20.736
tors. eta vs tors. theta energy: -32.360
Dist. restrs. and SS energy: 1.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -548.492198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.492198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.863803 (E_RNA)
where:
Base-Base interactions energy: -384.324
where: short stacking energy: -141.228
Base-Backbone interact. energy: -1.024
local terms energy: -163.516469
where:
bonds (distance) C4'-P energy: -30.609
bonds (distance) P-C4' energy: -36.175
flat angles C4'-P-C4' energy: -35.314
flat angles P-C4'-P energy: -21.637
tors. eta vs tors. theta energy: -39.781
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -536.851451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.851451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.182202 (E_RNA)
where:
Base-Base interactions energy: -369.503
where: short stacking energy: -159.472
Base-Backbone interact. energy: -0.529
local terms energy: -168.150157
where:
bonds (distance) C4'-P energy: -29.565
bonds (distance) P-C4' energy: -33.607
flat angles C4'-P-C4' energy: -34.932
flat angles P-C4'-P energy: -28.143
tors. eta vs tors. theta energy: -41.903
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: 3
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -536.259538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.259538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.597688 (E_RNA)
where:
Base-Base interactions energy: -378.366
where: short stacking energy: -141.879
Base-Backbone interact. energy: -0.620
local terms energy: -157.611677
where:
bonds (distance) C4'-P energy: -35.153
bonds (distance) P-C4' energy: -30.966
flat angles C4'-P-C4' energy: -32.609
flat angles P-C4'-P energy: -21.117
tors. eta vs tors. theta energy: -37.767
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: 6
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -514.156103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.156103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.263469 (E_RNA)
where:
Base-Base interactions energy: -349.827
where: short stacking energy: -149.404
Base-Backbone interact. energy: -0.560
local terms energy: -164.875647
where:
bonds (distance) C4'-P energy: -25.970
bonds (distance) P-C4' energy: -34.155
flat angles C4'-P-C4' energy: -39.668
flat angles P-C4'-P energy: -26.777
tors. eta vs tors. theta energy: -38.305
Dist. restrs. and SS energy: 1.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -501.936151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.936151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.397502 (E_RNA)
where:
Base-Base interactions energy: -346.663
where: short stacking energy: -134.330
Base-Backbone interact. energy: 0.608
local terms energy: -157.343334
where:
bonds (distance) C4'-P energy: -26.241
bonds (distance) P-C4' energy: -34.950
flat angles C4'-P-C4' energy: -34.847
flat angles P-C4'-P energy: -23.314
tors. eta vs tors. theta energy: -37.992
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: 6, replica: 1
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -459.644161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.644161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.023039 (E_RNA)
where:
Base-Base interactions energy: -312.690
where: short stacking energy: -125.052
Base-Backbone interact. energy: -3.004
local terms energy: -144.329434
where:
bonds (distance) C4'-P energy: -26.632
bonds (distance) P-C4' energy: -29.093
flat angles C4'-P-C4' energy: -33.271
flat angles P-C4'-P energy: -19.504
tors. eta vs tors. theta energy: -35.829
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: 10
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -453.395361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.395361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.590973 (E_RNA)
where:
Base-Base interactions energy: -307.692
where: short stacking energy: -124.783
Base-Backbone interact. energy: -1.529
local terms energy: -144.369078
where:
bonds (distance) C4'-P energy: -28.328
bonds (distance) P-C4' energy: -25.845
flat angles C4'-P-C4' energy: -29.262
flat angles P-C4'-P energy: -23.714
tors. eta vs tors. theta energy: -37.221
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -441.791117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.791117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.985935 (E_RNA)
where:
Base-Base interactions energy: -292.397
where: short stacking energy: -127.237
Base-Backbone interact. energy: -1.193
local terms energy: -149.395827
where:
bonds (distance) C4'-P energy: -33.967
bonds (distance) P-C4' energy: -35.457
flat angles C4'-P-C4' energy: -35.312
flat angles P-C4'-P energy: -11.311
tors. eta vs tors. theta energy: -33.349
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: 9, replica: 4
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -424.728167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.728167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.461656 (E_RNA)
where:
Base-Base interactions energy: -297.379
where: short stacking energy: -127.439
Base-Backbone interact. energy: -0.247
local terms energy: -127.836575
where:
bonds (distance) C4'-P energy: -34.860
bonds (distance) P-C4' energy: -10.687
flat angles C4'-P-C4' energy: -35.071
flat angles P-C4'-P energy: -11.868
tors. eta vs tors. theta energy: -35.350
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -392.423330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.423330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.033982 (E_RNA)
where:
Base-Base interactions energy: -265.732
where: short stacking energy: -102.087
Base-Backbone interact. energy: 0.887
local terms energy: -128.188811
where:
bonds (distance) C4'-P energy: -26.444
bonds (distance) P-C4' energy: -30.051
flat angles C4'-P-C4' energy: -27.853
flat angles P-C4'-P energy: -16.542
tors. eta vs tors. theta energy: -27.299
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: 7
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -552.790402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.790402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.030591 (E_RNA)
where:
Base-Base interactions energy: -386.180
where: short stacking energy: -146.947
Base-Backbone interact. energy: -1.758
local terms energy: -165.092432
where:
bonds (distance) C4'-P energy: -35.757
bonds (distance) P-C4' energy: -35.601
flat angles C4'-P-C4' energy: -36.755
flat angles P-C4'-P energy: -19.017
tors. eta vs tors. theta energy: -37.962
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: 3
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -541.435912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.435912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.033208 (E_RNA)
where:
Base-Base interactions energy: -380.605
where: short stacking energy: -138.217
Base-Backbone interact. energy: -0.450
local terms energy: -160.977490
where:
bonds (distance) C4'-P energy: -32.877
bonds (distance) P-C4' energy: -37.596
flat angles C4'-P-C4' energy: -36.654
flat angles P-C4'-P energy: -16.434
tors. eta vs tors. theta energy: -37.416
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: 3, replica: 5
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -525.231588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.231588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.550759 (E_RNA)
where:
Base-Base interactions energy: -361.339
where: short stacking energy: -142.715
Base-Backbone interact. energy: -1.343
local terms energy: -163.868567
where:
bonds (distance) C4'-P energy: -30.122
bonds (distance) P-C4' energy: -32.048
flat angles C4'-P-C4' energy: -41.794
flat angles P-C4'-P energy: -21.848
tors. eta vs tors. theta energy: -38.056
Dist. restrs. and SS energy: 1.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -509.526544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.526544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.922057 (E_RNA)
where:
Base-Base interactions energy: -343.166
where: short stacking energy: -145.544
Base-Backbone interact. energy: 1.101
local terms energy: -168.857027
where:
bonds (distance) C4'-P energy: -29.224
bonds (distance) P-C4' energy: -37.845
flat angles C4'-P-C4' energy: -36.284
flat angles P-C4'-P energy: -26.208
tors. eta vs tors. theta energy: -39.296
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: 5, replica: 2
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -495.896841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.896841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.029957 (E_RNA)
where:
Base-Base interactions energy: -344.239
where: short stacking energy: -136.714
Base-Backbone interact. energy: -1.903
local terms energy: -150.887942
where:
bonds (distance) C4'-P energy: -30.794
bonds (distance) P-C4' energy: -31.693
flat angles C4'-P-C4' energy: -32.488
flat angles P-C4'-P energy: -16.015
tors. eta vs tors. theta energy: -39.898
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: 6, replica: 10
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -469.340138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.340138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.008016 (E_RNA)
where:
Base-Base interactions energy: -320.240
where: short stacking energy: -128.580
Base-Backbone interact. energy: -2.228
local terms energy: -147.539584
where:
bonds (distance) C4'-P energy: -27.719
bonds (distance) P-C4' energy: -26.972
flat angles C4'-P-C4' energy: -36.006
flat angles P-C4'-P energy: -20.659
tors. eta vs tors. theta energy: -36.184
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -436.325837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.325837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.650245 (E_RNA)
where:
Base-Base interactions energy: -311.813
where: short stacking energy: -120.713
Base-Backbone interact. energy: -0.158
local terms energy: -124.678392
where:
bonds (distance) C4'-P energy: -26.361
bonds (distance) P-C4' energy: -20.513
flat angles C4'-P-C4' energy: -30.334
flat angles P-C4'-P energy: -15.318
tors. eta vs tors. theta energy: -32.153
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: 8, replica: 8
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -447.790343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.790343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.569061 (E_RNA)
where:
Base-Base interactions energy: -315.359
where: short stacking energy: -133.439
Base-Backbone interact. energy: -1.255
local terms energy: -131.955057
where:
bonds (distance) C4'-P energy: -32.325
bonds (distance) P-C4' energy: -32.827
flat angles C4'-P-C4' energy: -19.446
flat angles P-C4'-P energy: -14.457
tors. eta vs tors. theta energy: -32.901
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -422.841350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.841350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.944489 (E_RNA)
where:
Base-Base interactions energy: -293.315
where: short stacking energy: -115.267
Base-Backbone interact. energy: 0.308
local terms energy: -130.936873
where:
bonds (distance) C4'-P energy: -23.070
bonds (distance) P-C4' energy: -25.904
flat angles C4'-P-C4' energy: -32.486
flat angles P-C4'-P energy: -21.798
tors. eta vs tors. theta energy: -27.679
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: 9
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -388.275812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.275812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.533226 (E_RNA)
where:
Base-Base interactions energy: -263.245
where: short stacking energy: -104.959
Base-Backbone interact. energy: -0.341
local terms energy: -124.947175
where:
bonds (distance) C4'-P energy: -29.927
bonds (distance) P-C4' energy: -24.698
flat angles C4'-P-C4' energy: -27.684
flat angles P-C4'-P energy: -16.094
tors. eta vs tors. theta energy: -26.544
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: 3
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -537.048374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.048374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.541650 (E_RNA)
where:
Base-Base interactions energy: -367.450
where: short stacking energy: -160.891
Base-Backbone interact. energy: -0.497
local terms energy: -169.594543
where:
bonds (distance) C4'-P energy: -39.303
bonds (distance) P-C4' energy: -31.133
flat angles C4'-P-C4' energy: -35.058
flat angles P-C4'-P energy: -23.935
tors. eta vs tors. theta energy: -40.166
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: 2, replica: 7
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -542.255552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.255552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.350796 (E_RNA)
where:
Base-Base interactions energy: -382.274
where: short stacking energy: -160.490
Base-Backbone interact. energy: -0.344
local terms energy: -159.733106
where:
bonds (distance) C4'-P energy: -32.135
bonds (distance) P-C4' energy: -26.712
flat angles C4'-P-C4' energy: -34.743
flat angles P-C4'-P energy: -22.882
tors. eta vs tors. theta energy: -43.261
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: 3, replica: 5
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -531.509905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.509905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.581097 (E_RNA)
where:
Base-Base interactions energy: -365.510
where: short stacking energy: -142.226
Base-Backbone interact. energy: -0.881
local terms energy: -166.190286
where:
bonds (distance) C4'-P energy: -31.935
bonds (distance) P-C4' energy: -31.938
flat angles C4'-P-C4' energy: -39.168
flat angles P-C4'-P energy: -25.918
tors. eta vs tors. theta energy: -37.231
Dist. restrs. and SS energy: 1.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -498.094605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.094605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.587574 (E_RNA)
where:
Base-Base interactions energy: -349.903
where: short stacking energy: -133.462
Base-Backbone interact. energy: -0.529
local terms energy: -148.155729
where:
bonds (distance) C4'-P energy: -34.532
bonds (distance) P-C4' energy: -25.946
flat angles C4'-P-C4' energy: -35.729
flat angles P-C4'-P energy: -17.790
tors. eta vs tors. theta energy: -34.159
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -470.749608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.749608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.808555 (E_RNA)
where:
Base-Base interactions energy: -323.298
where: short stacking energy: -138.424
Base-Backbone interact. energy: -0.015
local terms energy: -147.495825
where:
bonds (distance) C4'-P energy: -28.546
bonds (distance) P-C4' energy: -33.854
flat angles C4'-P-C4' energy: -32.309
flat angles P-C4'-P energy: -18.506
tors. eta vs tors. theta energy: -34.281
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -461.593629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.593629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.766772 (E_RNA)
where:
Base-Base interactions energy: -322.788
where: short stacking energy: -122.590
Base-Backbone interact. energy: 0.728
local terms energy: -139.707091
where:
bonds (distance) C4'-P energy: -29.917
bonds (distance) P-C4' energy: -28.328
flat angles C4'-P-C4' energy: -33.355
flat angles P-C4'-P energy: -16.797
tors. eta vs tors. theta energy: -31.310
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: 7, replica: 8
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -420.759455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.759455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.640866 (E_RNA)
where:
Base-Base interactions energy: -289.169
where: short stacking energy: -114.319
Base-Backbone interact. energy: 4.600
local terms energy: -137.071901
where:
bonds (distance) C4'-P energy: -19.082
bonds (distance) P-C4' energy: -32.049
flat angles C4'-P-C4' energy: -29.763
flat angles P-C4'-P energy: -26.658
tors. eta vs tors. theta energy: -29.519
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: 1
=====================================
Write number: 310
Temperature: 1.250000
Total energy: -440.111703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.111703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.393206 (E_RNA)
where:
Base-Base interactions energy: -302.320
where: short stacking energy: -119.221
Base-Backbone interact. energy: -0.495
local terms energy: -137.578544
where:
bonds (distance) C4'-P energy: -29.128
bonds (distance) P-C4' energy: -31.699
flat angles C4'-P-C4' energy: -29.414
flat angles P-C4'-P energy: -15.740
tors. eta vs tors. theta energy: -31.598
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -406.768772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.768772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.348071 (E_RNA)
where:
Base-Base interactions energy: -276.155
where: short stacking energy: -116.244
Base-Backbone interact. energy: -0.342
local terms energy: -131.851628
where:
bonds (distance) C4'-P energy: -26.071
bonds (distance) P-C4' energy: -31.516
flat angles C4'-P-C4' energy: -29.088
flat angles P-C4'-P energy: -16.559
tors. eta vs tors. theta energy: -28.617
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: 9
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -387.841771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.841771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.551999 (E_RNA)
where:
Base-Base interactions energy: -256.705
where: short stacking energy: -90.910
Base-Backbone interact. energy: -0.073
local terms energy: -131.774008
where:
bonds (distance) C4'-P energy: -17.151
bonds (distance) P-C4' energy: -30.776
flat angles C4'-P-C4' energy: -31.805
flat angles P-C4'-P energy: -18.554
tors. eta vs tors. theta energy: -33.488
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -541.186731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.186731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.938369 (E_RNA)
where:
Base-Base interactions energy: -372.907
where: short stacking energy: -150.603
Base-Backbone interact. energy: 0.359
local terms energy: -169.390063
where:
bonds (distance) C4'-P energy: -33.527
bonds (distance) P-C4' energy: -30.861
flat angles C4'-P-C4' energy: -38.052
flat angles P-C4'-P energy: -22.129
tors. eta vs tors. theta energy: -44.822
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: 5
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -533.222925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.222925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.205282 (E_RNA)
where:
Base-Base interactions energy: -365.397
where: short stacking energy: -147.403
Base-Backbone interact. energy: 0.420
local terms energy: -169.227689
where:
bonds (distance) C4'-P energy: -29.209
bonds (distance) P-C4' energy: -36.221
flat angles C4'-P-C4' energy: -35.167
flat angles P-C4'-P energy: -24.505
tors. eta vs tors. theta energy: -44.125
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: 3, replica: 7
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -541.128697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.128697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.442798 (E_RNA)
where:
Base-Base interactions energy: -382.503
where: short stacking energy: -147.540
Base-Backbone interact. energy: -1.092
local terms energy: -157.848715
where:
bonds (distance) C4'-P energy: -24.641
bonds (distance) P-C4' energy: -35.774
flat angles C4'-P-C4' energy: -33.236
flat angles P-C4'-P energy: -23.696
tors. eta vs tors. theta energy: -40.502
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -506.458876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.458876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.651129 (E_RNA)
where:
Base-Base interactions energy: -347.816
where: short stacking energy: -144.634
Base-Backbone interact. energy: -0.170
local terms energy: -158.664493
where:
bonds (distance) C4'-P energy: -32.484
bonds (distance) P-C4' energy: -31.772
flat angles C4'-P-C4' energy: -33.952
flat angles P-C4'-P energy: -18.712
tors. eta vs tors. theta energy: -41.744
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: 6
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -506.434511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.434511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.109001 (E_RNA)
where:
Base-Base interactions energy: -353.499
where: short stacking energy: -144.210
Base-Backbone interact. energy: -0.938
local terms energy: -152.672115
where:
bonds (distance) C4'-P energy: -28.639
bonds (distance) P-C4' energy: -36.597
flat angles C4'-P-C4' energy: -35.934
flat angles P-C4'-P energy: -17.271
tors. eta vs tors. theta energy: -34.231
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -461.477792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.477792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.823835 (E_RNA)
where:
Base-Base interactions energy: -317.082
where: short stacking energy: -137.830
Base-Backbone interact. energy: -0.851
local terms energy: -143.890869
where:
bonds (distance) C4'-P energy: -25.463
bonds (distance) P-C4' energy: -25.331
flat angles C4'-P-C4' energy: -35.647
flat angles P-C4'-P energy: -24.143
tors. eta vs tors. theta energy: -33.307
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -463.139438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.139438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.686511 (E_RNA)
where:
Base-Base interactions energy: -318.458
where: short stacking energy: -122.967
Base-Backbone interact. energy: -0.500
local terms energy: -144.727923
where:
bonds (distance) C4'-P energy: -23.833
bonds (distance) P-C4' energy: -31.677
flat angles C4'-P-C4' energy: -33.175
flat angles P-C4'-P energy: -20.044
tors. eta vs tors. theta energy: -35.998
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -429.492427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.492427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.702447 (E_RNA)
where:
Base-Base interactions energy: -282.465
where: short stacking energy: -112.531
Base-Backbone interact. energy: -0.573
local terms energy: -146.664477
where:
bonds (distance) C4'-P energy: -31.621
bonds (distance) P-C4' energy: -23.858
flat angles C4'-P-C4' energy: -35.730
flat angles P-C4'-P energy: -23.717
tors. eta vs tors. theta energy: -31.737
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: 9, replica: 4
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -447.179865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.179865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.445827 (E_RNA)
where:
Base-Base interactions energy: -309.029
where: short stacking energy: -123.038
Base-Backbone interact. energy: -0.615
local terms energy: -138.802637
where:
bonds (distance) C4'-P energy: -26.033
bonds (distance) P-C4' energy: -24.207
flat angles C4'-P-C4' energy: -33.508
flat angles P-C4'-P energy: -20.463
tors. eta vs tors. theta energy: -34.591
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: 9
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -373.816484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.816484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.832168 (E_RNA)
where:
Base-Base interactions energy: -247.540
where: short stacking energy: -103.718
Base-Backbone interact. energy: 0.772
local terms energy: -128.063986
where:
bonds (distance) C4'-P energy: -27.146
bonds (distance) P-C4' energy: -28.887
flat angles C4'-P-C4' energy: -28.746
flat angles P-C4'-P energy: -22.924
tors. eta vs tors. theta energy: -20.361
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: 1, replica: 5
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -538.970869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.970869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.548245 (E_RNA)
where:
Base-Base interactions energy: -367.986
where: short stacking energy: -145.242
Base-Backbone interact. energy: 0.031
local terms energy: -171.593374
where:
bonds (distance) C4'-P energy: -33.454
bonds (distance) P-C4' energy: -35.205
flat angles C4'-P-C4' energy: -41.502
flat angles P-C4'-P energy: -25.238
tors. eta vs tors. theta energy: -36.194
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: 3
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -542.228999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.228999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.677974 (E_RNA)
where:
Base-Base interactions energy: -387.245
where: short stacking energy: -160.626
Base-Backbone interact. energy: -1.003
local terms energy: -154.430100
where:
bonds (distance) C4'-P energy: -31.594
bonds (distance) P-C4' energy: -29.946
flat angles C4'-P-C4' energy: -32.452
flat angles P-C4'-P energy: -19.796
tors. eta vs tors. theta energy: -40.643
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: 3, replica: 7
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -523.383154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.383154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.850282 (E_RNA)
where:
Base-Base interactions energy: -376.665
where: short stacking energy: -139.295
Base-Backbone interact. energy: -0.726
local terms energy: -146.459443
where:
bonds (distance) C4'-P energy: -29.556
bonds (distance) P-C4' energy: -31.593
flat angles C4'-P-C4' energy: -36.424
flat angles P-C4'-P energy: -15.093
tors. eta vs tors. theta energy: -33.794
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -490.220190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.220190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.724218 (E_RNA)
where:
Base-Base interactions energy: -323.025
where: short stacking energy: -134.866
Base-Backbone interact. energy: 1.019
local terms energy: -168.718318
where:
bonds (distance) C4'-P energy: -32.388
bonds (distance) P-C4' energy: -36.687
flat angles C4'-P-C4' energy: -39.560
flat angles P-C4'-P energy: -21.237
tors. eta vs tors. theta energy: -38.846
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -487.358698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.358698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.982915 (E_RNA)
where:
Base-Base interactions energy: -344.169
where: short stacking energy: -136.579
Base-Backbone interact. energy: 0.258
local terms energy: -144.071708
where:
bonds (distance) C4'-P energy: -30.069
bonds (distance) P-C4' energy: -32.686
flat angles C4'-P-C4' energy: -35.539
flat angles P-C4'-P energy: -12.972
tors. eta vs tors. theta energy: -32.806
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: 8
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -452.538668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.538668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.206373 (E_RNA)
where:
Base-Base interactions energy: -310.337
where: short stacking energy: -115.078
Base-Backbone interact. energy: -0.742
local terms energy: -142.126950
where:
bonds (distance) C4'-P energy: -29.794
bonds (distance) P-C4' energy: -28.777
flat angles C4'-P-C4' energy: -30.972
flat angles P-C4'-P energy: -19.989
tors. eta vs tors. theta energy: -32.595
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -459.866546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.866546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.999972 (E_RNA)
where:
Base-Base interactions energy: -309.274
where: short stacking energy: -119.156
Base-Backbone interact. energy: -0.868
local terms energy: -149.858294
where:
bonds (distance) C4'-P energy: -32.881
bonds (distance) P-C4' energy: -31.758
flat angles C4'-P-C4' energy: -34.175
flat angles P-C4'-P energy: -18.035
tors. eta vs tors. theta energy: -33.009
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: 1
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -444.267427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.267427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.526157 (E_RNA)
where:
Base-Base interactions energy: -302.972
where: short stacking energy: -112.145
Base-Backbone interact. energy: -0.536
local terms energy: -141.017473
where:
bonds (distance) C4'-P energy: -23.937
bonds (distance) P-C4' energy: -28.129
flat angles C4'-P-C4' energy: -31.706
flat angles P-C4'-P energy: -22.536
tors. eta vs tors. theta energy: -34.710
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: 9, replica: 9
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -402.371639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.371639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.729614 (E_RNA)
where:
Base-Base interactions energy: -270.802
where: short stacking energy: -105.142
Base-Backbone interact. energy: 0.179
local terms energy: -132.106551
where:
bonds (distance) C4'-P energy: -28.447
bonds (distance) P-C4' energy: -35.025
flat angles C4'-P-C4' energy: -32.225
flat angles P-C4'-P energy: -11.683
tors. eta vs tors. theta energy: -24.727
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: 312
Temperature: 1.350000
Total energy: -423.321356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.321356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.534257 (E_RNA)
where:
Base-Base interactions energy: -304.903
where: short stacking energy: -120.291
Base-Backbone interact. energy: 0.496
local terms energy: -119.127682
where:
bonds (distance) C4'-P energy: -30.858
bonds (distance) P-C4' energy: -11.865
flat angles C4'-P-C4' energy: -26.548
flat angles P-C4'-P energy: -16.728
tors. eta vs tors. theta energy: -33.128
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: 1, replica: 5
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -551.455218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.455218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.166835 (E_RNA)
where:
Base-Base interactions energy: -381.922
where: short stacking energy: -153.955
Base-Backbone interact. energy: 4.409
local terms energy: -174.654299
where:
bonds (distance) C4'-P energy: -33.294
bonds (distance) P-C4' energy: -35.766
flat angles C4'-P-C4' energy: -40.598
flat angles P-C4'-P energy: -22.772
tors. eta vs tors. theta energy: -42.224
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -542.471307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.471307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.005826 (E_RNA)
where:
Base-Base interactions energy: -367.290
where: short stacking energy: -145.912
Base-Backbone interact. energy: -1.420
local terms energy: -174.295565
where:
bonds (distance) C4'-P energy: -33.880
bonds (distance) P-C4' energy: -32.481
flat angles C4'-P-C4' energy: -39.023
flat angles P-C4'-P energy: -23.787
tors. eta vs tors. theta energy: -45.124
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -531.887384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.887384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.945058 (E_RNA)
where:
Base-Base interactions energy: -383.517
where: short stacking energy: -146.754
Base-Backbone interact. energy: -0.982
local terms energy: -147.445785
where:
bonds (distance) C4'-P energy: -32.056
bonds (distance) P-C4' energy: -24.213
flat angles C4'-P-C4' energy: -36.106
flat angles P-C4'-P energy: -15.255
tors. eta vs tors. theta energy: -39.816
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -497.106840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.106840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.324292 (E_RNA)
where:
Base-Base interactions energy: -344.900
where: short stacking energy: -138.567
Base-Backbone interact. energy: -0.796
local terms energy: -151.628425
where:
bonds (distance) C4'-P energy: -33.315
bonds (distance) P-C4' energy: -32.528
flat angles C4'-P-C4' energy: -35.169
flat angles P-C4'-P energy: -13.444
tors. eta vs tors. theta energy: -37.173
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: 10
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -486.977716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.977716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.123526 (E_RNA)
where:
Base-Base interactions energy: -336.118
where: short stacking energy: -129.616
Base-Backbone interact. energy: -1.641
local terms energy: -149.364593
where:
bonds (distance) C4'-P energy: -28.948
bonds (distance) P-C4' energy: -30.656
flat angles C4'-P-C4' energy: -35.089
flat angles P-C4'-P energy: -14.612
tors. eta vs tors. theta energy: -40.059
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: 6, replica: 2
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -472.542469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.542469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.095416 (E_RNA)
where:
Base-Base interactions energy: -324.109
where: short stacking energy: -129.972
Base-Backbone interact. energy: -0.881
local terms energy: -148.105580
where:
bonds (distance) C4'-P energy: -25.027
bonds (distance) P-C4' energy: -28.542
flat angles C4'-P-C4' energy: -34.907
flat angles P-C4'-P energy: -23.866
tors. eta vs tors. theta energy: -35.763
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -443.861973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.861973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.706750 (E_RNA)
where:
Base-Base interactions energy: -309.810
where: short stacking energy: -116.801
Base-Backbone interact. energy: -2.044
local terms energy: -132.851812
where:
bonds (distance) C4'-P energy: -23.922
bonds (distance) P-C4' energy: -31.216
flat angles C4'-P-C4' energy: -34.193
flat angles P-C4'-P energy: -15.674
tors. eta vs tors. theta energy: -27.847
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -417.030466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.030466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.915562 (E_RNA)
where:
Base-Base interactions energy: -284.232
where: short stacking energy: -102.610
Base-Backbone interact. energy: -0.889
local terms energy: -132.794274
where:
bonds (distance) C4'-P energy: -28.708
bonds (distance) P-C4' energy: -23.498
flat angles C4'-P-C4' energy: -34.799
flat angles P-C4'-P energy: -20.862
tors. eta vs tors. theta energy: -24.927
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -416.135057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.135057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.528688 (E_RNA)
where:
Base-Base interactions energy: -279.668
where: short stacking energy: -120.595
Base-Backbone interact. energy: -0.300
local terms energy: -136.560733
where:
bonds (distance) C4'-P energy: -22.123
bonds (distance) P-C4' energy: -33.069
flat angles C4'-P-C4' energy: -29.546
flat angles P-C4'-P energy: -17.050
tors. eta vs tors. theta energy: -34.773
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -416.871219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.871219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.156173 (E_RNA)
where:
Base-Base interactions energy: -284.790
where: short stacking energy: -113.486
Base-Backbone interact. energy: -1.403
local terms energy: -130.962654
where:
bonds (distance) C4'-P energy: -27.801
bonds (distance) P-C4' energy: -23.767
flat angles C4'-P-C4' energy: -32.684
flat angles P-C4'-P energy: -14.936
tors. eta vs tors. theta energy: -31.775
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -559.976526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.976526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.507166 (E_RNA)
where:
Base-Base interactions energy: -398.840
where: short stacking energy: -156.295
Base-Backbone interact. energy: 1.484
local terms energy: -163.151305
where:
bonds (distance) C4'-P energy: -33.374
bonds (distance) P-C4' energy: -33.088
flat angles C4'-P-C4' energy: -33.803
flat angles P-C4'-P energy: -18.393
tors. eta vs tors. theta energy: -44.493
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: 5
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -532.131469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.131469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.388355 (E_RNA)
where:
Base-Base interactions energy: -371.404
where: short stacking energy: -145.588
Base-Backbone interact. energy: -0.333
local terms energy: -161.651679
where:
bonds (distance) C4'-P energy: -28.709
bonds (distance) P-C4' energy: -32.457
flat angles C4'-P-C4' energy: -37.505
flat angles P-C4'-P energy: -21.910
tors. eta vs tors. theta energy: -41.072
Dist. restrs. and SS energy: 1.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -499.554597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.554597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.086371 (E_RNA)
where:
Base-Base interactions energy: -353.792
where: short stacking energy: -141.541
Base-Backbone interact. energy: -1.286
local terms energy: -145.008837
where:
bonds (distance) C4'-P energy: -21.639
bonds (distance) P-C4' energy: -32.405
flat angles C4'-P-C4' energy: -33.782
flat angles P-C4'-P energy: -16.747
tors. eta vs tors. theta energy: -40.436
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: 314
Temperature: 1.050000
Total energy: -518.314070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.314070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.744529 (E_RNA)
where:
Base-Base interactions energy: -371.172
where: short stacking energy: -136.046
Base-Backbone interact. energy: -0.318
local terms energy: -147.254626
where:
bonds (distance) C4'-P energy: -23.392
bonds (distance) P-C4' energy: -30.656
flat angles C4'-P-C4' energy: -36.672
flat angles P-C4'-P energy: -19.452
tors. eta vs tors. theta energy: -37.083
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -474.561174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.561174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.415223 (E_RNA)
where:
Base-Base interactions energy: -322.443
where: short stacking energy: -125.107
Base-Backbone interact. energy: 0.636
local terms energy: -153.607728
where:
bonds (distance) C4'-P energy: -27.447
bonds (distance) P-C4' energy: -37.904
flat angles C4'-P-C4' energy: -38.016
flat angles P-C4'-P energy: -17.258
tors. eta vs tors. theta energy: -32.983
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: 6, replica: 10
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -480.012419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.012419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.724737 (E_RNA)
where:
Base-Base interactions energy: -334.165
where: short stacking energy: -133.066
Base-Backbone interact. energy: -1.128
local terms energy: -145.431724
where:
bonds (distance) C4'-P energy: -30.303
bonds (distance) P-C4' energy: -24.188
flat angles C4'-P-C4' energy: -32.571
flat angles P-C4'-P energy: -22.334
tors. eta vs tors. theta energy: -36.036
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: 7, replica: 1
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -434.562563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.562563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.110790 (E_RNA)
where:
Base-Base interactions energy: -291.000
where: short stacking energy: -118.361
Base-Backbone interact. energy: -0.944
local terms energy: -143.166082
where:
bonds (distance) C4'-P energy: -25.988
bonds (distance) P-C4' energy: -31.125
flat angles C4'-P-C4' energy: -33.127
flat angles P-C4'-P energy: -18.418
tors. eta vs tors. theta energy: -34.507
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: 8, replica: 8
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -436.978031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.978031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.383857 (E_RNA)
where:
Base-Base interactions energy: -308.064
where: short stacking energy: -118.481
Base-Backbone interact. energy: -1.161
local terms energy: -128.159574
where:
bonds (distance) C4'-P energy: -30.684
bonds (distance) P-C4' energy: -28.233
flat angles C4'-P-C4' energy: -14.764
flat angles P-C4'-P energy: -21.966
tors. eta vs tors. theta energy: -32.511
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -415.273478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.273478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.433671 (E_RNA)
where:
Base-Base interactions energy: -284.849
where: short stacking energy: -105.368
Base-Backbone interact. energy: -0.194
local terms energy: -130.390814
where:
bonds (distance) C4'-P energy: -26.226
bonds (distance) P-C4' energy: -26.285
flat angles C4'-P-C4' energy: -35.759
flat angles P-C4'-P energy: -18.267
tors. eta vs tors. theta energy: -23.855
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: 10, replica: 9
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -401.617968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.617968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.818612 (E_RNA)
where:
Base-Base interactions energy: -271.615
where: short stacking energy: -112.405
Base-Backbone interact. energy: -0.775
local terms energy: -130.428319
where:
bonds (distance) C4'-P energy: -29.376
bonds (distance) P-C4' energy: -22.445
flat angles C4'-P-C4' energy: -29.670
flat angles P-C4'-P energy: -15.397
tors. eta vs tors. theta energy: -33.539
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: 3
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -556.900364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.900364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.534545 (E_RNA)
where:
Base-Base interactions energy: -394.546
where: short stacking energy: -153.127
Base-Backbone interact. energy: 1.288
local terms energy: -164.276770
where:
bonds (distance) C4'-P energy: -30.449
bonds (distance) P-C4' energy: -32.960
flat angles C4'-P-C4' energy: -37.994
flat angles P-C4'-P energy: -21.451
tors. eta vs tors. theta energy: -41.423
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -526.249180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.249180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.189687 (E_RNA)
where:
Base-Base interactions energy: -363.253
where: short stacking energy: -141.843
Base-Backbone interact. energy: -0.874
local terms energy: -163.062764
where:
bonds (distance) C4'-P energy: -32.165
bonds (distance) P-C4' energy: -34.015
flat angles C4'-P-C4' energy: -27.156
flat angles P-C4'-P energy: -29.500
tors. eta vs tors. theta energy: -40.227
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -502.064638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.064638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.768477 (E_RNA)
where:
Base-Base interactions energy: -338.940
where: short stacking energy: -134.138
Base-Backbone interact. energy: -0.983
local terms energy: -162.845134
where:
bonds (distance) C4'-P energy: -28.722
bonds (distance) P-C4' energy: -32.077
flat angles C4'-P-C4' energy: -41.306
flat angles P-C4'-P energy: -22.771
tors. eta vs tors. theta energy: -37.969
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: 2
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -493.906195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.906195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.519065 (E_RNA)
where:
Base-Base interactions energy: -349.367
where: short stacking energy: -138.974
Base-Backbone interact. energy: -0.280
local terms energy: -144.872221
where:
bonds (distance) C4'-P energy: -29.495
bonds (distance) P-C4' energy: -28.942
flat angles C4'-P-C4' energy: -28.345
flat angles P-C4'-P energy: -20.733
tors. eta vs tors. theta energy: -37.357
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: 5, replica: 7
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -501.256979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.256979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.129755 (E_RNA)
where:
Base-Base interactions energy: -359.359
where: short stacking energy: -133.301
Base-Backbone interact. energy: -0.406
local terms energy: -142.365032
where:
bonds (distance) C4'-P energy: -24.302
bonds (distance) P-C4' energy: -33.023
flat angles C4'-P-C4' energy: -29.115
flat angles P-C4'-P energy: -27.433
tors. eta vs tors. theta energy: -28.491
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -493.801509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.801509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.721509 (E_RNA)
where:
Base-Base interactions energy: -327.119
where: short stacking energy: -139.330
Base-Backbone interact. energy: 0.648
local terms energy: -169.250801
where:
bonds (distance) C4'-P energy: -32.974
bonds (distance) P-C4' energy: -34.835
flat angles C4'-P-C4' energy: -32.429
flat angles P-C4'-P energy: -26.064
tors. eta vs tors. theta energy: -42.948
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: 1
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -444.862420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.862420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.998875 (E_RNA)
where:
Base-Base interactions energy: -293.853
where: short stacking energy: -107.663
Base-Backbone interact. energy: -0.545
local terms energy: -150.600383
where:
bonds (distance) C4'-P energy: -32.901
bonds (distance) P-C4' energy: -29.779
flat angles C4'-P-C4' energy: -29.967
flat angles P-C4'-P energy: -23.231
tors. eta vs tors. theta energy: -34.722
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -431.636513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.636513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.092609 (E_RNA)
where:
Base-Base interactions energy: -298.303
where: short stacking energy: -116.413
Base-Backbone interact. energy: -0.274
local terms energy: -133.515714
where:
bonds (distance) C4'-P energy: -20.928
bonds (distance) P-C4' energy: -29.850
flat angles C4'-P-C4' energy: -29.048
flat angles P-C4'-P energy: -20.811
tors. eta vs tors. theta energy: -32.879
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: 9, replica: 8
=====================================
Write number: 315
Temperature: 1.300000
Total energy: -419.035133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.035133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.926867 (E_RNA)
where:
Base-Base interactions energy: -277.887
where: short stacking energy: -109.013
Base-Backbone interact. energy: -0.302
local terms energy: -141.738007
where:
bonds (distance) C4'-P energy: -31.606
bonds (distance) P-C4' energy: -29.120
flat angles C4'-P-C4' energy: -26.578
flat angles P-C4'-P energy: -23.342
tors. eta vs tors. theta energy: -31.092
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -378.572993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.572993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.013547 (E_RNA)
where:
Base-Base interactions energy: -261.280
where: short stacking energy: -96.312
Base-Backbone interact. energy: 1.692
local terms energy: -119.424929
where:
bonds (distance) C4'-P energy: -22.639
bonds (distance) P-C4' energy: -24.420
flat angles C4'-P-C4' energy: -28.708
flat angles P-C4'-P energy: -19.066
tors. eta vs tors. theta energy: -24.592
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -568.934972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.934972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.397290 (E_RNA)
where:
Base-Base interactions energy: -400.520
where: short stacking energy: -162.392
Base-Backbone interact. energy: -2.047
local terms energy: -166.830520
where:
bonds (distance) C4'-P energy: -30.312
bonds (distance) P-C4' energy: -28.633
flat angles C4'-P-C4' energy: -41.519
flat angles P-C4'-P energy: -21.103
tors. eta vs tors. theta energy: -45.264
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: 2, replica: 5
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -533.459122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.459122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.862789 (E_RNA)
where:
Base-Base interactions energy: -361.923
where: short stacking energy: -154.930
Base-Backbone interact. energy: 3.241
local terms energy: -175.180841
where:
bonds (distance) C4'-P energy: -34.362
bonds (distance) P-C4' energy: -34.825
flat angles C4'-P-C4' energy: -40.131
flat angles P-C4'-P energy: -23.092
tors. eta vs tors. theta energy: -42.772
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: 3, replica: 2
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -518.188343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.188343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.889274 (E_RNA)
where:
Base-Base interactions energy: -363.097
where: short stacking energy: -145.917
Base-Backbone interact. energy: 0.557
local terms energy: -156.349999
where:
bonds (distance) C4'-P energy: -37.497
bonds (distance) P-C4' energy: -26.536
flat angles C4'-P-C4' energy: -30.946
flat angles P-C4'-P energy: -21.541
tors. eta vs tors. theta energy: -39.829
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: 6
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -502.054529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.054529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.808113 (E_RNA)
where:
Base-Base interactions energy: -347.526
where: short stacking energy: -131.931
Base-Backbone interact. energy: -0.845
local terms energy: -155.437410
where:
bonds (distance) C4'-P energy: -28.791
bonds (distance) P-C4' energy: -32.662
flat angles C4'-P-C4' energy: -31.914
flat angles P-C4'-P energy: -24.435
tors. eta vs tors. theta energy: -37.635
Dist. restrs. and SS energy: 1.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -505.360852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.360852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.752934 (E_RNA)
where:
Base-Base interactions energy: -363.859
where: short stacking energy: -140.336
Base-Backbone interact. energy: -1.099
local terms energy: -140.795565
where:
bonds (distance) C4'-P energy: -28.251
bonds (distance) P-C4' energy: -28.961
flat angles C4'-P-C4' energy: -33.460
flat angles P-C4'-P energy: -19.531
tors. eta vs tors. theta energy: -30.592
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -478.606058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.606058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.769210 (E_RNA)
where:
Base-Base interactions energy: -328.403
where: short stacking energy: -133.315
Base-Backbone interact. energy: -1.449
local terms energy: -149.917314
where:
bonds (distance) C4'-P energy: -28.322
bonds (distance) P-C4' energy: -33.697
flat angles C4'-P-C4' energy: -35.907
flat angles P-C4'-P energy: -17.140
tors. eta vs tors. theta energy: -34.852
Dist. restrs. and SS energy: 1.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -443.841095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.841095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.621671 (E_RNA)
where:
Base-Base interactions energy: -304.677
where: short stacking energy: -117.547
Base-Backbone interact. energy: 0.943
local terms energy: -140.887185
where:
bonds (distance) C4'-P energy: -28.266
bonds (distance) P-C4' energy: -34.137
flat angles C4'-P-C4' energy: -30.150
flat angles P-C4'-P energy: -16.093
tors. eta vs tors. theta energy: -32.241
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: 8, replica: 4
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -438.774886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.774886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.935432 (E_RNA)
where:
Base-Base interactions energy: -304.298
where: short stacking energy: -121.768
Base-Backbone interact. energy: -0.497
local terms energy: -134.140260
where:
bonds (distance) C4'-P energy: -31.251
bonds (distance) P-C4' energy: -28.706
flat angles C4'-P-C4' energy: -32.150
flat angles P-C4'-P energy: -17.739
tors. eta vs tors. theta energy: -24.295
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -432.822929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.822929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.150139 (E_RNA)
where:
Base-Base interactions energy: -304.918
where: short stacking energy: -124.352
Base-Backbone interact. energy: 2.199
local terms energy: -130.431913
where:
bonds (distance) C4'-P energy: -26.095
bonds (distance) P-C4' energy: -29.984
flat angles C4'-P-C4' energy: -26.936
flat angles P-C4'-P energy: -14.215
tors. eta vs tors. theta energy: -33.202
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: 10, replica: 8
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -389.986704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.986704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.054504 (E_RNA)
where:
Base-Base interactions energy: -263.476
where: short stacking energy: -105.811
Base-Backbone interact. energy: 2.151
local terms energy: -129.729092
where:
bonds (distance) C4'-P energy: -22.974
bonds (distance) P-C4' energy: -36.725
flat angles C4'-P-C4' energy: -36.364
flat angles P-C4'-P energy: -18.410
tors. eta vs tors. theta energy: -15.256
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: 1, replica: 3
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -553.637522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.637522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.135282 (E_RNA)
where:
Base-Base interactions energy: -386.778
where: short stacking energy: -147.806
Base-Backbone interact. energy: 0.343
local terms energy: -167.700584
where:
bonds (distance) C4'-P energy: -33.242
bonds (distance) P-C4' energy: -35.969
flat angles C4'-P-C4' energy: -34.466
flat angles P-C4'-P energy: -22.583
tors. eta vs tors. theta energy: -41.440
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: 2, replica: 2
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -515.203238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.203238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.607828 (E_RNA)
where:
Base-Base interactions energy: -340.105
where: short stacking energy: -131.149
Base-Backbone interact. energy: 0.320
local terms energy: -176.823297
where:
bonds (distance) C4'-P energy: -34.978
bonds (distance) P-C4' energy: -39.460
flat angles C4'-P-C4' energy: -37.430
flat angles P-C4'-P energy: -27.226
tors. eta vs tors. theta energy: -37.730
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: 3, replica: 5
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -532.065496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.065496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.802755 (E_RNA)
where:
Base-Base interactions energy: -365.745
where: short stacking energy: -153.021
Base-Backbone interact. energy: -1.337
local terms energy: -165.720567
where:
bonds (distance) C4'-P energy: -26.907
bonds (distance) P-C4' energy: -34.155
flat angles C4'-P-C4' energy: -38.296
flat angles P-C4'-P energy: -25.243
tors. eta vs tors. theta energy: -41.119
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -505.943861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.943861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.470892 (E_RNA)
where:
Base-Base interactions energy: -345.585
where: short stacking energy: -140.316
Base-Backbone interact. energy: -0.616
local terms energy: -160.270377
where:
bonds (distance) C4'-P energy: -28.534
bonds (distance) P-C4' energy: -30.159
flat angles C4'-P-C4' energy: -37.278
flat angles P-C4'-P energy: -17.908
tors. eta vs tors. theta energy: -46.391
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: 7
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -514.994779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.994779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.035035 (E_RNA)
where:
Base-Base interactions energy: -370.617
where: short stacking energy: -137.627
Base-Backbone interact. energy: -0.624
local terms energy: -144.794769
where:
bonds (distance) C4'-P energy: -31.975
bonds (distance) P-C4' energy: -30.597
flat angles C4'-P-C4' energy: -28.166
flat angles P-C4'-P energy: -26.359
tors. eta vs tors. theta energy: -27.698
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -465.214850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.214850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.821185 (E_RNA)
where:
Base-Base interactions energy: -325.803
where: short stacking energy: -135.045
Base-Backbone interact. energy: -0.652
local terms energy: -139.365806
where:
bonds (distance) C4'-P energy: -33.081
bonds (distance) P-C4' energy: -19.775
flat angles C4'-P-C4' energy: -28.065
flat angles P-C4'-P energy: -21.371
tors. eta vs tors. theta energy: -37.074
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -451.184797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.184797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.654703 (E_RNA)
where:
Base-Base interactions energy: -311.712
where: short stacking energy: -116.575
Base-Backbone interact. energy: -0.510
local terms energy: -139.433473
where:
bonds (distance) C4'-P energy: -25.496
bonds (distance) P-C4' energy: -36.348
flat angles C4'-P-C4' energy: -30.376
flat angles P-C4'-P energy: -16.967
tors. eta vs tors. theta energy: -30.246
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -456.073668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.073668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.984273 (E_RNA)
where:
Base-Base interactions energy: -315.130
where: short stacking energy: -127.800
Base-Backbone interact. energy: -0.988
local terms energy: -140.865902
where:
bonds (distance) C4'-P energy: -24.074
bonds (distance) P-C4' energy: -28.301
flat angles C4'-P-C4' energy: -36.053
flat angles P-C4'-P energy: -19.368
tors. eta vs tors. theta energy: -33.070
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: 9, replica: 4
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -421.938518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.938518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.880607 (E_RNA)
where:
Base-Base interactions energy: -286.661
where: short stacking energy: -114.741
Base-Backbone interact. energy: -0.543
local terms energy: -135.677122
where:
bonds (distance) C4'-P energy: -28.626
bonds (distance) P-C4' energy: -28.602
flat angles C4'-P-C4' energy: -31.786
flat angles P-C4'-P energy: -19.494
tors. eta vs tors. theta energy: -27.169
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: 10, replica: 8
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -403.791591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.791591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.538268 (E_RNA)
where:
Base-Base interactions energy: -285.293
where: short stacking energy: -115.245
Base-Backbone interact. energy: -0.149
local terms energy: -119.095962
where:
bonds (distance) C4'-P energy: -20.850
bonds (distance) P-C4' energy: -24.222
flat angles C4'-P-C4' energy: -26.003
flat angles P-C4'-P energy: -13.732
tors. eta vs tors. theta energy: -34.289
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -558.662834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.662834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.448888 (E_RNA)
where:
Base-Base interactions energy: -397.645
where: short stacking energy: -159.659
Base-Backbone interact. energy: -1.502
local terms energy: -160.301565
where:
bonds (distance) C4'-P energy: -29.511
bonds (distance) P-C4' energy: -34.545
flat angles C4'-P-C4' energy: -37.489
flat angles P-C4'-P energy: -14.555
tors. eta vs tors. theta energy: -44.201
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: 2, replica: 2
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -523.348951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.348951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.479191 (E_RNA)
where:
Base-Base interactions energy: -359.567
where: short stacking energy: -147.466
Base-Backbone interact. energy: -0.344
local terms energy: -164.567871
where:
bonds (distance) C4'-P energy: -33.568
bonds (distance) P-C4' energy: -29.349
flat angles C4'-P-C4' energy: -34.630
flat angles P-C4'-P energy: -26.484
tors. eta vs tors. theta energy: -40.537
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: 3, replica: 5
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -513.271610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.271610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.982421 (E_RNA)
where:
Base-Base interactions energy: -350.299
where: short stacking energy: -145.344
Base-Backbone interact. energy: -0.811
local terms energy: -162.872310
where:
bonds (distance) C4'-P energy: -30.673
bonds (distance) P-C4' energy: -34.933
flat angles C4'-P-C4' energy: -38.072
flat angles P-C4'-P energy: -19.944
tors. eta vs tors. theta energy: -39.250
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: 6
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -496.430215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.430215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.157915 (E_RNA)
where:
Base-Base interactions energy: -336.725
where: short stacking energy: -127.436
Base-Backbone interact. energy: -0.599
local terms energy: -159.833882
where:
bonds (distance) C4'-P energy: -25.248
bonds (distance) P-C4' energy: -33.612
flat angles C4'-P-C4' energy: -38.004
flat angles P-C4'-P energy: -23.628
tors. eta vs tors. theta energy: -39.342
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: 5, replica: 7
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -523.428183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.428183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.010337 (E_RNA)
where:
Base-Base interactions energy: -375.137
where: short stacking energy: -144.288
Base-Backbone interact. energy: -0.253
local terms energy: -148.619695
where:
bonds (distance) C4'-P energy: -24.175
bonds (distance) P-C4' energy: -29.531
flat angles C4'-P-C4' energy: -39.301
flat angles P-C4'-P energy: -22.464
tors. eta vs tors. theta energy: -33.150
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -459.314423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.314423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.465643 (E_RNA)
where:
Base-Base interactions energy: -309.331
where: short stacking energy: -128.946
Base-Backbone interact. energy: -1.326
local terms energy: -148.808737
where:
bonds (distance) C4'-P energy: -28.206
bonds (distance) P-C4' energy: -26.154
flat angles C4'-P-C4' energy: -37.163
flat angles P-C4'-P energy: -23.729
tors. eta vs tors. theta energy: -33.557
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -438.778193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.778193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.384256 (E_RNA)
where:
Base-Base interactions energy: -289.881
where: short stacking energy: -113.369
Base-Backbone interact. energy: -0.877
local terms energy: -148.626251
where:
bonds (distance) C4'-P energy: -34.087
bonds (distance) P-C4' energy: -31.107
flat angles C4'-P-C4' energy: -32.609
flat angles P-C4'-P energy: -21.097
tors. eta vs tors. theta energy: -29.727
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -441.673608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.673608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.160291 (E_RNA)
where:
Base-Base interactions energy: -298.557
where: short stacking energy: -116.153
Base-Backbone interact. energy: -0.785
local terms energy: -142.819127
where:
bonds (distance) C4'-P energy: -32.485
bonds (distance) P-C4' energy: -26.758
flat angles C4'-P-C4' energy: -37.942
flat angles P-C4'-P energy: -11.342
tors. eta vs tors. theta energy: -34.292
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -427.511744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.511744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.938274 (E_RNA)
where:
Base-Base interactions energy: -293.745
where: short stacking energy: -115.437
Base-Backbone interact. energy: 4.079
local terms energy: -138.271948
where:
bonds (distance) C4'-P energy: -29.054
bonds (distance) P-C4' energy: -34.515
flat angles C4'-P-C4' energy: -33.543
flat angles P-C4'-P energy: -10.545
tors. eta vs tors. theta energy: -30.615
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -404.850175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.850175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.693332 (E_RNA)
where:
Base-Base interactions energy: -276.268
where: short stacking energy: -107.736
Base-Backbone interact. energy: -0.965
local terms energy: -128.460707
where:
bonds (distance) C4'-P energy: -32.727
bonds (distance) P-C4' energy: -30.470
flat angles C4'-P-C4' energy: -23.948
flat angles P-C4'-P energy: -19.107
tors. eta vs tors. theta energy: -22.209
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: 3
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -556.919295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.919295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.155045 (E_RNA)
where:
Base-Base interactions energy: -403.064
where: short stacking energy: -158.168
Base-Backbone interact. energy: -0.033
local terms energy: -154.057621
where:
bonds (distance) C4'-P energy: -26.780
bonds (distance) P-C4' energy: -29.810
flat angles C4'-P-C4' energy: -38.283
flat angles P-C4'-P energy: -16.416
tors. eta vs tors. theta energy: -42.770
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: 5
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -520.705307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.705307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.098479 (E_RNA)
where:
Base-Base interactions energy: -359.455
where: short stacking energy: -136.363
Base-Backbone interact. energy: -1.579
local terms energy: -161.065086
where:
bonds (distance) C4'-P energy: -35.627
bonds (distance) P-C4' energy: -35.922
flat angles C4'-P-C4' energy: -29.560
flat angles P-C4'-P energy: -15.948
tors. eta vs tors. theta energy: -44.009
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: 3, replica: 2
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -516.143948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.143948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.178723 (E_RNA)
where:
Base-Base interactions energy: -351.183
where: short stacking energy: -139.164
Base-Backbone interact. energy: -1.024
local terms energy: -164.971544
where:
bonds (distance) C4'-P energy: -33.908
bonds (distance) P-C4' energy: -32.224
flat angles C4'-P-C4' energy: -40.382
flat angles P-C4'-P energy: -24.352
tors. eta vs tors. theta energy: -34.107
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: 4, replica: 7
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -523.154963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.154963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.564992 (E_RNA)
where:
Base-Base interactions energy: -369.809
where: short stacking energy: -154.613
Base-Backbone interact. energy: 1.550
local terms energy: -155.306627
where:
bonds (distance) C4'-P energy: -30.234
bonds (distance) P-C4' energy: -24.993
flat angles C4'-P-C4' energy: -32.924
flat angles P-C4'-P energy: -26.868
tors. eta vs tors. theta energy: -40.287
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -482.249444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.249444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.913390 (E_RNA)
where:
Base-Base interactions energy: -331.527
where: short stacking energy: -136.570
Base-Backbone interact. energy: 2.589
local terms energy: -153.975527
where:
bonds (distance) C4'-P energy: -28.007
bonds (distance) P-C4' energy: -29.972
flat angles C4'-P-C4' energy: -32.910
flat angles P-C4'-P energy: -21.869
tors. eta vs tors. theta energy: -41.219
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: 10
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -464.989461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.989461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.739790 (E_RNA)
where:
Base-Base interactions energy: -320.798
where: short stacking energy: -121.183
Base-Backbone interact. energy: -0.694
local terms energy: -144.247672
where:
bonds (distance) C4'-P energy: -23.670
bonds (distance) P-C4' energy: -32.119
flat angles C4'-P-C4' energy: -38.380
flat angles P-C4'-P energy: -19.573
tors. eta vs tors. theta energy: -30.506
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -423.744867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.744867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.070143 (E_RNA)
where:
Base-Base interactions energy: -292.008
where: short stacking energy: -116.372
Base-Backbone interact. energy: 2.834
local terms energy: -135.896912
where:
bonds (distance) C4'-P energy: -25.044
bonds (distance) P-C4' energy: -32.300
flat angles C4'-P-C4' energy: -27.407
flat angles P-C4'-P energy: -20.867
tors. eta vs tors. theta energy: -30.279
Dist. restrs. and SS energy: 1.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -433.882771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.882771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.535788 (E_RNA)
where:
Base-Base interactions energy: -293.811
where: short stacking energy: -125.060
Base-Backbone interact. energy: -0.377
local terms energy: -140.348576
where:
bonds (distance) C4'-P energy: -28.643
bonds (distance) P-C4' energy: -30.447
flat angles C4'-P-C4' energy: -30.194
flat angles P-C4'-P energy: -16.871
tors. eta vs tors. theta energy: -34.193
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: 9, replica: 8
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -406.676741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.676741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.863899 (E_RNA)
where:
Base-Base interactions energy: -275.509
where: short stacking energy: -111.262
Base-Backbone interact. energy: 0.333
local terms energy: -132.687490
where:
bonds (distance) C4'-P energy: -27.177
bonds (distance) P-C4' energy: -32.686
flat angles C4'-P-C4' energy: -31.826
flat angles P-C4'-P energy: -16.786
tors. eta vs tors. theta energy: -24.212
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: 10, replica: 4
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -391.652765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.652765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.102203 (E_RNA)
where:
Base-Base interactions energy: -277.973
where: short stacking energy: -96.257
Base-Backbone interact. energy: 2.998
local terms energy: -117.128030
where:
bonds (distance) C4'-P energy: -21.715
bonds (distance) P-C4' energy: -28.515
flat angles C4'-P-C4' energy: -33.144
flat angles P-C4'-P energy: -21.278
tors. eta vs tors. theta energy: -12.475
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: 5
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -538.073149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.073149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.189078 (E_RNA)
where:
Base-Base interactions energy: -365.795
where: short stacking energy: -145.697
Base-Backbone interact. energy: -1.025
local terms energy: -172.369556
where:
bonds (distance) C4'-P energy: -30.571
bonds (distance) P-C4' energy: -35.919
flat angles C4'-P-C4' energy: -39.180
flat angles P-C4'-P energy: -23.975
tors. eta vs tors. theta energy: -42.724
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: 2, replica: 3
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -542.843700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.843700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.463464 (E_RNA)
where:
Base-Base interactions energy: -378.243
where: short stacking energy: -151.007
Base-Backbone interact. energy: 0.362
local terms energy: -165.582948
where:
bonds (distance) C4'-P energy: -25.113
bonds (distance) P-C4' energy: -29.553
flat angles C4'-P-C4' energy: -35.399
flat angles P-C4'-P energy: -30.828
tors. eta vs tors. theta energy: -44.691
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: 3, replica: 2
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -515.112886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.112886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.775442 (E_RNA)
where:
Base-Base interactions energy: -346.364
where: short stacking energy: -139.093
Base-Backbone interact. energy: -1.519
local terms energy: -167.892376
where:
bonds (distance) C4'-P energy: -32.058
bonds (distance) P-C4' energy: -35.540
flat angles C4'-P-C4' energy: -30.043
flat angles P-C4'-P energy: -24.084
tors. eta vs tors. theta energy: -46.168
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: 7
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -516.546346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.546346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.084075 (E_RNA)
where:
Base-Base interactions energy: -362.542
where: short stacking energy: -138.602
Base-Backbone interact. energy: -2.124
local terms energy: -152.417341
where:
bonds (distance) C4'-P energy: -27.328
bonds (distance) P-C4' energy: -34.345
flat angles C4'-P-C4' energy: -33.562
flat angles P-C4'-P energy: -18.081
tors. eta vs tors. theta energy: -39.101
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -471.016282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.016282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.499240 (E_RNA)
where:
Base-Base interactions energy: -316.518
where: short stacking energy: -131.076
Base-Backbone interact. energy: -0.102
local terms energy: -154.879760
where:
bonds (distance) C4'-P energy: -34.949
bonds (distance) P-C4' energy: -30.583
flat angles C4'-P-C4' energy: -37.763
flat angles P-C4'-P energy: -16.090
tors. eta vs tors. theta energy: -35.495
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: 6
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -450.750382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.750382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.255582 (E_RNA)
where:
Base-Base interactions energy: -300.957
where: short stacking energy: -120.624
Base-Backbone interact. energy: 0.198
local terms energy: -150.496376
where:
bonds (distance) C4'-P energy: -28.778
bonds (distance) P-C4' energy: -26.582
flat angles C4'-P-C4' energy: -32.729
flat angles P-C4'-P energy: -21.558
tors. eta vs tors. theta energy: -40.850
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -435.243855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.243855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.406046 (E_RNA)
where:
Base-Base interactions energy: -300.210
where: short stacking energy: -113.841
Base-Backbone interact. energy: -0.742
local terms energy: -134.453573
where:
bonds (distance) C4'-P energy: -26.470
bonds (distance) P-C4' energy: -33.491
flat angles C4'-P-C4' energy: -26.721
flat angles P-C4'-P energy: -20.726
tors. eta vs tors. theta energy: -27.045
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -439.323432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.323432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.345472 (E_RNA)
where:
Base-Base interactions energy: -309.169
where: short stacking energy: -107.984
Base-Backbone interact. energy: -1.101
local terms energy: -130.075615
where:
bonds (distance) C4'-P energy: -28.454
bonds (distance) P-C4' energy: -26.274
flat angles C4'-P-C4' energy: -25.905
flat angles P-C4'-P energy: -15.569
tors. eta vs tors. theta energy: -33.874
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -419.122502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.122502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.856207 (E_RNA)
where:
Base-Base interactions energy: -283.389
where: short stacking energy: -112.777
Base-Backbone interact. energy: 0.781
local terms energy: -137.248090
where:
bonds (distance) C4'-P energy: -21.349
bonds (distance) P-C4' energy: -35.533
flat angles C4'-P-C4' energy: -30.379
flat angles P-C4'-P energy: -21.031
tors. eta vs tors. theta energy: -28.957
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: 4
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -386.205860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.205860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.682257 (E_RNA)
where:
Base-Base interactions energy: -249.344
where: short stacking energy: -102.380
Base-Backbone interact. energy: -0.159
local terms energy: -137.178459
where:
bonds (distance) C4'-P energy: -29.706
bonds (distance) P-C4' energy: -32.338
flat angles C4'-P-C4' energy: -30.931
flat angles P-C4'-P energy: -18.864
tors. eta vs tors. theta energy: -25.340
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: 5
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -541.415381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.415381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.311416 (E_RNA)
where:
Base-Base interactions energy: -391.767
where: short stacking energy: -156.119
Base-Backbone interact. energy: -0.918
local terms energy: -149.625855
where:
bonds (distance) C4'-P energy: -25.152
bonds (distance) P-C4' energy: -32.721
flat angles C4'-P-C4' energy: -32.138
flat angles P-C4'-P energy: -20.240
tors. eta vs tors. theta energy: -39.375
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -514.396936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.396936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.541892 (E_RNA)
where:
Base-Base interactions energy: -342.656
where: short stacking energy: -148.963
Base-Backbone interact. energy: 1.340
local terms energy: -173.225330
where:
bonds (distance) C4'-P energy: -29.980
bonds (distance) P-C4' energy: -38.922
flat angles C4'-P-C4' energy: -39.109
flat angles P-C4'-P energy: -24.147
tors. eta vs tors. theta energy: -41.068
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: 3
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -524.016114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.016114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.562783 (E_RNA)
where:
Base-Base interactions energy: -362.393
where: short stacking energy: -141.448
Base-Backbone interact. energy: -0.201
local terms energy: -161.969310
where:
bonds (distance) C4'-P energy: -36.005
bonds (distance) P-C4' energy: -31.914
flat angles C4'-P-C4' energy: -36.863
flat angles P-C4'-P energy: -22.391
tors. eta vs tors. theta energy: -34.796
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: 7
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -515.281751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.281751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.844184 (E_RNA)
where:
Base-Base interactions energy: -373.768
where: short stacking energy: -139.456
Base-Backbone interact. energy: -0.113
local terms energy: -141.962942
where:
bonds (distance) C4'-P energy: -27.910
bonds (distance) P-C4' energy: -24.413
flat angles C4'-P-C4' energy: -31.897
flat angles P-C4'-P energy: -14.399
tors. eta vs tors. theta energy: -43.344
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -481.042752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.042752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.037888 (E_RNA)
where:
Base-Base interactions energy: -340.539
where: short stacking energy: -124.553
Base-Backbone interact. energy: -0.573
local terms energy: -140.925975
where:
bonds (distance) C4'-P energy: -32.322
bonds (distance) P-C4' energy: -26.031
flat angles C4'-P-C4' energy: -31.241
flat angles P-C4'-P energy: -23.294
tors. eta vs tors. theta energy: -28.039
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -462.107658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.107658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.497962 (E_RNA)
where:
Base-Base interactions energy: -321.488
where: short stacking energy: -123.986
Base-Backbone interact. energy: -0.936
local terms energy: -140.074076
where:
bonds (distance) C4'-P energy: -28.078
bonds (distance) P-C4' energy: -31.052
flat angles C4'-P-C4' energy: -32.699
flat angles P-C4'-P energy: -16.309
tors. eta vs tors. theta energy: -31.935
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -441.643259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.643259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.089937 (E_RNA)
where:
Base-Base interactions energy: -301.086
where: short stacking energy: -128.471
Base-Backbone interact. energy: -0.632
local terms energy: -141.371178
where:
bonds (distance) C4'-P energy: -25.947
bonds (distance) P-C4' energy: -30.473
flat angles C4'-P-C4' energy: -33.305
flat angles P-C4'-P energy: -16.277
tors. eta vs tors. theta energy: -35.369
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: 8
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -445.580069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.580069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.994922 (E_RNA)
where:
Base-Base interactions energy: -301.221
where: short stacking energy: -126.654
Base-Backbone interact. energy: 0.459
local terms energy: -145.232868
where:
bonds (distance) C4'-P energy: -30.324
bonds (distance) P-C4' energy: -31.669
flat angles C4'-P-C4' energy: -36.141
flat angles P-C4'-P energy: -12.156
tors. eta vs tors. theta energy: -34.942
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -432.143982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.143982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.617181 (E_RNA)
where:
Base-Base interactions energy: -295.247
where: short stacking energy: -114.882
Base-Backbone interact. energy: -0.851
local terms energy: -136.519397
where:
bonds (distance) C4'-P energy: -20.513
bonds (distance) P-C4' energy: -31.419
flat angles C4'-P-C4' energy: -29.779
flat angles P-C4'-P energy: -16.119
tors. eta vs tors. theta energy: -38.690
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -441.136328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.136328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.417658 (E_RNA)
where:
Base-Base interactions energy: -291.253
where: short stacking energy: -128.074
Base-Backbone interact. energy: -0.412
local terms energy: -149.752291
where:
bonds (distance) C4'-P energy: -23.405
bonds (distance) P-C4' energy: -32.509
flat angles C4'-P-C4' energy: -34.380
flat angles P-C4'-P energy: -22.463
tors. eta vs tors. theta energy: -36.994
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -550.016084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.016084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.459898 (E_RNA)
where:
Base-Base interactions energy: -391.891
where: short stacking energy: -154.090
Base-Backbone interact. energy: 0.671
local terms energy: -159.239687
where:
bonds (distance) C4'-P energy: -20.698
bonds (distance) P-C4' energy: -39.451
flat angles C4'-P-C4' energy: -34.129
flat angles P-C4'-P energy: -21.834
tors. eta vs tors. theta energy: -43.128
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: 2
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -524.397898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.397898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.592861 (E_RNA)
where:
Base-Base interactions energy: -358.452
where: short stacking energy: -156.362
Base-Backbone interact. energy: -1.385
local terms energy: -165.755822
where:
bonds (distance) C4'-P energy: -29.224
bonds (distance) P-C4' energy: -31.385
flat angles C4'-P-C4' energy: -35.252
flat angles P-C4'-P energy: -23.979
tors. eta vs tors. theta energy: -45.915
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: 3, replica: 7
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -526.335480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.335480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.971962 (E_RNA)
where:
Base-Base interactions energy: -371.016
where: short stacking energy: -144.653
Base-Backbone interact. energy: 0.024
local terms energy: -155.980020
where:
bonds (distance) C4'-P energy: -34.964
bonds (distance) P-C4' energy: -34.242
flat angles C4'-P-C4' energy: -31.990
flat angles P-C4'-P energy: -18.248
tors. eta vs tors. theta energy: -36.536
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -520.588611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.588611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.447875 (E_RNA)
where:
Base-Base interactions energy: -365.447
where: short stacking energy: -142.776
Base-Backbone interact. energy: -0.556
local terms energy: -155.444425
where:
bonds (distance) C4'-P energy: -36.119
bonds (distance) P-C4' energy: -23.055
flat angles C4'-P-C4' energy: -37.577
flat angles P-C4'-P energy: -22.490
tors. eta vs tors. theta energy: -36.203
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: 6
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -493.260124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.260124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.552884 (E_RNA)
where:
Base-Base interactions energy: -339.331
where: short stacking energy: -141.391
Base-Backbone interact. energy: -2.120
local terms energy: -152.102158
where:
bonds (distance) C4'-P energy: -26.279
bonds (distance) P-C4' energy: -33.782
flat angles C4'-P-C4' energy: -36.231
flat angles P-C4'-P energy: -19.451
tors. eta vs tors. theta energy: -36.359
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: 10
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -504.383661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.383661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.417848 (E_RNA)
where:
Base-Base interactions energy: -356.883
where: short stacking energy: -134.801
Base-Backbone interact. energy: 1.070
local terms energy: -150.604722
where:
bonds (distance) C4'-P energy: -28.983
bonds (distance) P-C4' energy: -33.146
flat angles C4'-P-C4' energy: -38.008
flat angles P-C4'-P energy: -10.718
tors. eta vs tors. theta energy: -39.749
Dist. restrs. and SS energy: 2.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -444.817915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.817915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.322313 (E_RNA)
where:
Base-Base interactions energy: -301.092
where: short stacking energy: -115.667
Base-Backbone interact. energy: -0.850
local terms energy: -143.380315
where:
bonds (distance) C4'-P energy: -27.702
bonds (distance) P-C4' energy: -28.725
flat angles C4'-P-C4' energy: -32.900
flat angles P-C4'-P energy: -20.491
tors. eta vs tors. theta energy: -33.562
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -419.436622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.436622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.759684 (E_RNA)
where:
Base-Base interactions energy: -289.007
where: short stacking energy: -109.334
Base-Backbone interact. energy: 2.087
local terms energy: -133.839901
where:
bonds (distance) C4'-P energy: -23.144
bonds (distance) P-C4' energy: -20.471
flat angles C4'-P-C4' energy: -32.526
flat angles P-C4'-P energy: -23.958
tors. eta vs tors. theta energy: -33.741
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: 9, replica: 4
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -432.093735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.093735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.127598 (E_RNA)
where:
Base-Base interactions energy: -301.955
where: short stacking energy: -124.840
Base-Backbone interact. energy: -0.092
local terms energy: -130.080741
where:
bonds (distance) C4'-P energy: -21.795
bonds (distance) P-C4' energy: -27.955
flat angles C4'-P-C4' energy: -27.596
flat angles P-C4'-P energy: -20.415
tors. eta vs tors. theta energy: -32.320
Dist. restrs. and SS energy: 0.034 (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: 1
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -394.263615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.263615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.440892 (E_RNA)
where:
Base-Base interactions energy: -267.062
where: short stacking energy: -105.288
Base-Backbone interact. energy: -1.282
local terms energy: -126.096864
where:
bonds (distance) C4'-P energy: -26.763
bonds (distance) P-C4' energy: -35.479
flat angles C4'-P-C4' energy: -33.059
flat angles P-C4'-P energy: -8.981
tors. eta vs tors. theta energy: -21.814
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: 1, replica: 5
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -552.905743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.905743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.230225 (E_RNA)
where:
Base-Base interactions energy: -377.122
where: short stacking energy: -152.482
Base-Backbone interact. energy: -0.687
local terms energy: -175.420857
where:
bonds (distance) C4'-P energy: -35.146
bonds (distance) P-C4' energy: -34.525
flat angles C4'-P-C4' energy: -39.480
flat angles P-C4'-P energy: -20.445
tors. eta vs tors. theta energy: -45.825
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: 2, replica: 7
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -518.893715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.893715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.105856 (E_RNA)
where:
Base-Base interactions energy: -360.363
where: short stacking energy: -135.799
Base-Backbone interact. energy: 0.529
local terms energy: -160.271891
where:
bonds (distance) C4'-P energy: -34.238
bonds (distance) P-C4' energy: -29.750
flat angles C4'-P-C4' energy: -32.756
flat angles P-C4'-P energy: -30.389
tors. eta vs tors. theta energy: -33.139
Dist. restrs. and SS energy: 1.212 (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: 2
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -523.171809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.171809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.940380 (E_RNA)
where:
Base-Base interactions energy: -364.091
where: short stacking energy: -148.600
Base-Backbone interact. energy: -0.898
local terms energy: -159.951343
where:
bonds (distance) C4'-P energy: -28.624
bonds (distance) P-C4' energy: -28.218
flat angles C4'-P-C4' energy: -40.091
flat angles P-C4'-P energy: -22.069
tors. eta vs tors. theta energy: -40.950
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: 4, replica: 6
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -511.333872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.333872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.915362 (E_RNA)
where:
Base-Base interactions energy: -341.695
where: short stacking energy: -139.535
Base-Backbone interact. energy: -1.237
local terms energy: -168.982921
where:
bonds (distance) C4'-P energy: -32.740
bonds (distance) P-C4' energy: -33.033
flat angles C4'-P-C4' energy: -37.655
flat angles P-C4'-P energy: -23.248
tors. eta vs tors. theta energy: -42.307
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: 3
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -491.214015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.214015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.410540 (E_RNA)
where:
Base-Base interactions energy: -350.705
where: short stacking energy: -131.172
Base-Backbone interact. energy: -1.165
local terms energy: -139.541084
where:
bonds (distance) C4'-P energy: -24.572
bonds (distance) P-C4' energy: -26.612
flat angles C4'-P-C4' energy: -33.763
flat angles P-C4'-P energy: -19.396
tors. eta vs tors. theta energy: -35.198
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: 6, replica: 9
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -458.348128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.348128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.108179 (E_RNA)
where:
Base-Base interactions energy: -302.434
where: short stacking energy: -122.904
Base-Backbone interact. energy: -0.172
local terms energy: -156.501624
where:
bonds (distance) C4'-P energy: -28.292
bonds (distance) P-C4' energy: -35.249
flat angles C4'-P-C4' energy: -33.827
flat angles P-C4'-P energy: -21.693
tors. eta vs tors. theta energy: -37.441
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -450.447125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.447125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.040526 (E_RNA)
where:
Base-Base interactions energy: -302.787
where: short stacking energy: -121.235
Base-Backbone interact. energy: -1.877
local terms energy: -146.376551
where:
bonds (distance) C4'-P energy: -32.757
bonds (distance) P-C4' energy: -27.407
flat angles C4'-P-C4' energy: -34.655
flat angles P-C4'-P energy: -16.262
tors. eta vs tors. theta energy: -35.295
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -425.324488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.324488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.639913 (E_RNA)
where:
Base-Base interactions energy: -302.135
where: short stacking energy: -125.298
Base-Backbone interact. energy: -0.539
local terms energy: -122.965371
where:
bonds (distance) C4'-P energy: -16.159
bonds (distance) P-C4' energy: -22.246
flat angles C4'-P-C4' energy: -29.075
flat angles P-C4'-P energy: -17.094
tors. eta vs tors. theta energy: -38.391
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: 9, replica: 8
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -402.081048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.081048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.273513 (E_RNA)
where:
Base-Base interactions energy: -274.844
where: short stacking energy: -116.277
Base-Backbone interact. energy: -0.735
local terms energy: -127.694568
where:
bonds (distance) C4'-P energy: -20.772
bonds (distance) P-C4' energy: -32.023
flat angles C4'-P-C4' energy: -33.372
flat angles P-C4'-P energy: -12.207
tors. eta vs tors. theta energy: -29.320
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: 1
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -398.367258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.367258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.724948 (E_RNA)
where:
Base-Base interactions energy: -283.345
where: short stacking energy: -102.411
Base-Backbone interact. energy: -0.668
local terms energy: -115.711930
where:
bonds (distance) C4'-P energy: -24.847
bonds (distance) P-C4' energy: -29.922
flat angles C4'-P-C4' energy: -16.647
flat angles P-C4'-P energy: -15.054
tors. eta vs tors. theta energy: -29.242
Dist. restrs. and SS energy: 1.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -531.787941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.787941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.117854 (E_RNA)
where:
Base-Base interactions energy: -376.168
where: short stacking energy: -142.287
Base-Backbone interact. energy: -0.753
local terms energy: -155.197280
where:
bonds (distance) C4'-P energy: -29.661
bonds (distance) P-C4' energy: -29.960
flat angles C4'-P-C4' energy: -39.345
flat angles P-C4'-P energy: -14.866
tors. eta vs tors. theta energy: -41.365
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: 5
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -540.265127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.265127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.837344 (E_RNA)
where:
Base-Base interactions energy: -377.134
where: short stacking energy: -146.961
Base-Backbone interact. energy: -0.336
local terms energy: -163.367712
where:
bonds (distance) C4'-P energy: -35.544
bonds (distance) P-C4' energy: -36.701
flat angles C4'-P-C4' energy: -31.042
flat angles P-C4'-P energy: -19.155
tors. eta vs tors. theta energy: -40.925
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: 6
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -522.577260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.577260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.209134 (E_RNA)
where:
Base-Base interactions energy: -360.492
where: short stacking energy: -148.313
Base-Backbone interact. energy: -0.697
local terms energy: -162.020601
where:
bonds (distance) C4'-P energy: -33.313
bonds (distance) P-C4' energy: -36.298
flat angles C4'-P-C4' energy: -29.492
flat angles P-C4'-P energy: -19.922
tors. eta vs tors. theta energy: -42.996
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: 324
Temperature: 1.050000
Total energy: -495.692086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.692086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.981907 (E_RNA)
where:
Base-Base interactions energy: -334.345
where: short stacking energy: -137.409
Base-Backbone interact. energy: -0.486
local terms energy: -162.150353
where:
bonds (distance) C4'-P energy: -27.734
bonds (distance) P-C4' energy: -40.948
flat angles C4'-P-C4' energy: -30.956
flat angles P-C4'-P energy: -23.840
tors. eta vs tors. theta energy: -38.673
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: 5, replica: 9
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -511.528447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.528447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.125713 (E_RNA)
where:
Base-Base interactions energy: -352.319
where: short stacking energy: -135.651
Base-Backbone interact. energy: -0.758
local terms energy: -159.048334
where:
bonds (distance) C4'-P energy: -25.133
bonds (distance) P-C4' energy: -29.322
flat angles C4'-P-C4' energy: -39.538
flat angles P-C4'-P energy: -24.544
tors. eta vs tors. theta energy: -40.512
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: 6, replica: 3
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -491.832970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.832970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.729976 (E_RNA)
where:
Base-Base interactions energy: -344.452
where: short stacking energy: -138.905
Base-Backbone interact. energy: -1.367
local terms energy: -146.911075
where:
bonds (distance) C4'-P energy: -27.373
bonds (distance) P-C4' energy: -31.993
flat angles C4'-P-C4' energy: -29.574
flat angles P-C4'-P energy: -18.789
tors. eta vs tors. theta energy: -39.183
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: 7, replica: 4
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -429.007402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.007402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.138032 (E_RNA)
where:
Base-Base interactions energy: -286.943
where: short stacking energy: -114.404
Base-Backbone interact. energy: 3.111
local terms energy: -145.306123
where:
bonds (distance) C4'-P energy: -28.926
bonds (distance) P-C4' energy: -29.838
flat angles C4'-P-C4' energy: -34.009
flat angles P-C4'-P energy: -19.486
tors. eta vs tors. theta energy: -33.047
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -447.424650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.424650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.890283 (E_RNA)
where:
Base-Base interactions energy: -309.361
where: short stacking energy: -115.011
Base-Backbone interact. energy: -0.256
local terms energy: -138.273092
where:
bonds (distance) C4'-P energy: -29.011
bonds (distance) P-C4' energy: -29.396
flat angles C4'-P-C4' energy: -29.337
flat angles P-C4'-P energy: -20.029
tors. eta vs tors. theta energy: -30.500
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -397.795909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.795909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.348221 (E_RNA)
where:
Base-Base interactions energy: -273.995
where: short stacking energy: -103.733
Base-Backbone interact. energy: 0.217
local terms energy: -124.569924
where:
bonds (distance) C4'-P energy: -28.766
bonds (distance) P-C4' energy: -29.201
flat angles C4'-P-C4' energy: -30.517
flat angles P-C4'-P energy: -14.302
tors. eta vs tors. theta energy: -21.784
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -392.774208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.774208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.539120 (E_RNA)
where:
Base-Base interactions energy: -274.079
where: short stacking energy: -103.853
Base-Backbone interact. energy: -0.559
local terms energy: -118.900928
where:
bonds (distance) C4'-P energy: -24.756
bonds (distance) P-C4' energy: -24.631
flat angles C4'-P-C4' energy: -21.272
flat angles P-C4'-P energy: -23.008
tors. eta vs tors. theta energy: -25.233
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -540.280926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.280926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.233208 (E_RNA)
where:
Base-Base interactions energy: -376.445
where: short stacking energy: -138.953
Base-Backbone interact. energy: -0.820
local terms energy: -163.968394
where:
bonds (distance) C4'-P energy: -36.461
bonds (distance) P-C4' energy: -35.072
flat angles C4'-P-C4' energy: -31.356
flat angles P-C4'-P energy: -24.286
tors. eta vs tors. theta energy: -36.793
Dist. restrs. and SS energy: 0.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -541.960638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.960638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.519500 (E_RNA)
where:
Base-Base interactions energy: -376.063
where: short stacking energy: -152.617
Base-Backbone interact. energy: -1.565
local terms energy: -164.890917
where:
bonds (distance) C4'-P energy: -32.222
bonds (distance) P-C4' energy: -34.058
flat angles C4'-P-C4' energy: -37.259
flat angles P-C4'-P energy: -19.628
tors. eta vs tors. theta energy: -41.724
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -521.285026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.285026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.645239 (E_RNA)
where:
Base-Base interactions energy: -352.604
where: short stacking energy: -143.433
Base-Backbone interact. energy: -1.163
local terms energy: -167.878532
where:
bonds (distance) C4'-P energy: -30.471
bonds (distance) P-C4' energy: -39.050
flat angles C4'-P-C4' energy: -31.444
flat angles P-C4'-P energy: -24.969
tors. eta vs tors. theta energy: -41.944
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -506.384571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.384571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.201183 (E_RNA)
where:
Base-Base interactions energy: -350.376
where: short stacking energy: -136.117
Base-Backbone interact. energy: -2.253
local terms energy: -155.572199
where:
bonds (distance) C4'-P energy: -27.322
bonds (distance) P-C4' energy: -33.407
flat angles C4'-P-C4' energy: -30.748
flat angles P-C4'-P energy: -23.205
tors. eta vs tors. theta energy: -40.890
Dist. restrs. and SS energy: 1.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -479.309796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.309796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.878740 (E_RNA)
where:
Base-Base interactions energy: -333.715
where: short stacking energy: -131.057
Base-Backbone interact. energy: 0.001
local terms energy: -146.163783
where:
bonds (distance) C4'-P energy: -27.238
bonds (distance) P-C4' energy: -24.623
flat angles C4'-P-C4' energy: -38.355
flat angles P-C4'-P energy: -18.214
tors. eta vs tors. theta energy: -37.733
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -474.345611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.345611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.734613 (E_RNA)
where:
Base-Base interactions energy: -351.197
where: short stacking energy: -140.194
Base-Backbone interact. energy: -0.476
local terms energy: -123.061988
where:
bonds (distance) C4'-P energy: -20.701
bonds (distance) P-C4' energy: -19.728
flat angles C4'-P-C4' energy: -32.266
flat angles P-C4'-P energy: -16.193
tors. eta vs tors. theta energy: -34.174
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: 7, replica: 4
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -430.504689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.504689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.597995 (E_RNA)
where:
Base-Base interactions energy: -287.612
where: short stacking energy: -104.947
Base-Backbone interact. energy: -0.493
local terms energy: -143.493835
where:
bonds (distance) C4'-P energy: -29.616
bonds (distance) P-C4' energy: -28.861
flat angles C4'-P-C4' energy: -34.232
flat angles P-C4'-P energy: -23.972
tors. eta vs tors. theta energy: -26.813
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: 10
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -445.473703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.473703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.318697 (E_RNA)
where:
Base-Base interactions energy: -310.991
where: short stacking energy: -123.710
Base-Backbone interact. energy: 0.118
local terms energy: -135.444915
where:
bonds (distance) C4'-P energy: -30.410
bonds (distance) P-C4' energy: -30.918
flat angles C4'-P-C4' energy: -29.950
flat angles P-C4'-P energy: -16.628
tors. eta vs tors. theta energy: -27.539
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -401.612852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.612852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.499473 (E_RNA)
where:
Base-Base interactions energy: -290.368
where: short stacking energy: -109.828
Base-Backbone interact. energy: 0.256
local terms energy: -112.387632
where:
bonds (distance) C4'-P energy: -22.535
bonds (distance) P-C4' energy: -15.108
flat angles C4'-P-C4' energy: -29.860
flat angles P-C4'-P energy: -12.002
tors. eta vs tors. theta energy: -32.882
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: 10, replica: 8
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -382.213089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.213089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.170297 (E_RNA)
where:
Base-Base interactions energy: -268.145
where: short stacking energy: -107.874
Base-Backbone interact. energy: 0.407
local terms energy: -115.432170
where:
bonds (distance) C4'-P energy: -27.926
bonds (distance) P-C4' energy: -22.116
flat angles C4'-P-C4' energy: -35.682
flat angles P-C4'-P energy: -7.440
tors. eta vs tors. theta energy: -22.268
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: 326
Temperature: 0.900000
Total energy: -544.737349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.737349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.543700 (E_RNA)
where:
Base-Base interactions energy: -380.047
where: short stacking energy: -156.087
Base-Backbone interact. energy: -0.685
local terms energy: -164.811888
where:
bonds (distance) C4'-P energy: -31.632
bonds (distance) P-C4' energy: -31.647
flat angles C4'-P-C4' energy: -34.976
flat angles P-C4'-P energy: -24.757
tors. eta vs tors. theta energy: -41.799
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: 7
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -554.593920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.593920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.414935 (E_RNA)
where:
Base-Base interactions energy: -396.396
where: short stacking energy: -148.264
Base-Backbone interact. energy: -0.785
local terms energy: -158.234183
where:
bonds (distance) C4'-P energy: -33.851
bonds (distance) P-C4' energy: -26.907
flat angles C4'-P-C4' energy: -36.430
flat angles P-C4'-P energy: -22.068
tors. eta vs tors. theta energy: -38.979
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -523.780495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.780495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.854834 (E_RNA)
where:
Base-Base interactions energy: -362.680
where: short stacking energy: -149.850
Base-Backbone interact. energy: -0.562
local terms energy: -161.612390
where:
bonds (distance) C4'-P energy: -29.503
bonds (distance) P-C4' energy: -27.189
flat angles C4'-P-C4' energy: -36.807
flat angles P-C4'-P energy: -24.326
tors. eta vs tors. theta energy: -43.788
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: 4, replica: 6
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -510.544879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.544879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.216965 (E_RNA)
where:
Base-Base interactions energy: -344.805
where: short stacking energy: -154.734
Base-Backbone interact. energy: -0.602
local terms energy: -165.809416
where:
bonds (distance) C4'-P energy: -33.163
bonds (distance) P-C4' energy: -26.780
flat angles C4'-P-C4' energy: -36.500
flat angles P-C4'-P energy: -24.241
tors. eta vs tors. theta energy: -45.126
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: 3
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -456.844495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.844495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.646077 (E_RNA)
where:
Base-Base interactions energy: -312.750
where: short stacking energy: -129.061
Base-Backbone interact. energy: -0.416
local terms energy: -144.479994
where:
bonds (distance) C4'-P energy: -31.206
bonds (distance) P-C4' energy: -33.690
flat angles C4'-P-C4' energy: -26.046
flat angles P-C4'-P energy: -19.342
tors. eta vs tors. theta energy: -34.196
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: 6, replica: 9
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -463.691077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.691077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.239878 (E_RNA)
where:
Base-Base interactions energy: -320.114
where: short stacking energy: -130.546
Base-Backbone interact. energy: -0.966
local terms energy: -143.159690
where:
bonds (distance) C4'-P energy: -30.146
bonds (distance) P-C4' energy: -24.134
flat angles C4'-P-C4' energy: -35.740
flat angles P-C4'-P energy: -19.214
tors. eta vs tors. theta energy: -33.925
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -458.412029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.412029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.787156 (E_RNA)
where:
Base-Base interactions energy: -314.798
where: short stacking energy: -111.515
Base-Backbone interact. energy: -1.414
local terms energy: -142.575814
where:
bonds (distance) C4'-P energy: -34.359
bonds (distance) P-C4' energy: -24.374
flat angles C4'-P-C4' energy: -32.745
flat angles P-C4'-P energy: -19.171
tors. eta vs tors. theta energy: -31.926
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -436.678201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.678201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.345480 (E_RNA)
where:
Base-Base interactions energy: -282.072
where: short stacking energy: -122.193
Base-Backbone interact. energy: -0.418
local terms energy: -154.855055
where:
bonds (distance) C4'-P energy: -25.115
bonds (distance) P-C4' energy: -32.147
flat angles C4'-P-C4' energy: -38.774
flat angles P-C4'-P energy: -22.443
tors. eta vs tors. theta energy: -36.377
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: 8
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -412.334287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.334287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.450767 (E_RNA)
where:
Base-Base interactions energy: -284.688
where: short stacking energy: -110.412
Base-Backbone interact. energy: 1.078
local terms energy: -129.840803
where:
bonds (distance) C4'-P energy: -23.946
bonds (distance) P-C4' energy: -30.354
flat angles C4'-P-C4' energy: -21.742
flat angles P-C4'-P energy: -19.616
tors. eta vs tors. theta energy: -34.184
Dist. restrs. and SS energy: 1.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -417.401270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.401270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.273738 (E_RNA)
where:
Base-Base interactions energy: -281.202
where: short stacking energy: -115.598
Base-Backbone interact. energy: -0.306
local terms energy: -136.766288
where:
bonds (distance) C4'-P energy: -34.005
bonds (distance) P-C4' energy: -22.406
flat angles C4'-P-C4' energy: -30.599
flat angles P-C4'-P energy: -18.987
tors. eta vs tors. theta energy: -30.769
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: 5
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -556.074021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.074021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.096856 (E_RNA)
where:
Base-Base interactions energy: -395.625
where: short stacking energy: -145.795
Base-Backbone interact. energy: -1.863
local terms energy: -159.608689
where:
bonds (distance) C4'-P energy: -31.953
bonds (distance) P-C4' energy: -37.395
flat angles C4'-P-C4' energy: -35.401
flat angles P-C4'-P energy: -16.034
tors. eta vs tors. theta energy: -38.824
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: 2, replica: 2
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -527.703267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.703267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.318545 (E_RNA)
where:
Base-Base interactions energy: -350.574
where: short stacking energy: -131.392
Base-Backbone interact. energy: -0.487
local terms energy: -177.257059
where:
bonds (distance) C4'-P energy: -34.068
bonds (distance) P-C4' energy: -38.137
flat angles C4'-P-C4' energy: -36.160
flat angles P-C4'-P energy: -24.819
tors. eta vs tors. theta energy: -44.073
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: 3, replica: 7
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -550.386591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.386591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.822787 (E_RNA)
where:
Base-Base interactions energy: -404.758
where: short stacking energy: -140.755
Base-Backbone interact. energy: 2.494
local terms energy: -148.558502
where:
bonds (distance) C4'-P energy: -25.236
bonds (distance) P-C4' energy: -31.745
flat angles C4'-P-C4' energy: -34.515
flat angles P-C4'-P energy: -20.646
tors. eta vs tors. theta energy: -36.416
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -506.117416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.117416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.267379 (E_RNA)
where:
Base-Base interactions energy: -350.351
where: short stacking energy: -145.272
Base-Backbone interact. energy: -1.201
local terms energy: -155.715830
where:
bonds (distance) C4'-P energy: -31.183
bonds (distance) P-C4' energy: -31.346
flat angles C4'-P-C4' energy: -30.241
flat angles P-C4'-P energy: -21.810
tors. eta vs tors. theta energy: -41.137
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: 5, replica: 3
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -476.639410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.639410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.955099 (E_RNA)
where:
Base-Base interactions energy: -317.232
where: short stacking energy: -130.223
Base-Backbone interact. energy: 1.307
local terms energy: -161.030670
where:
bonds (distance) C4'-P energy: -36.667
bonds (distance) P-C4' energy: -30.183
flat angles C4'-P-C4' energy: -33.316
flat angles P-C4'-P energy: -25.829
tors. eta vs tors. theta energy: -35.035
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: 9
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -466.838310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.838310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.001793 (E_RNA)
where:
Base-Base interactions energy: -311.223
where: short stacking energy: -121.740
Base-Backbone interact. energy: -0.622
local terms energy: -155.156726
where:
bonds (distance) C4'-P energy: -26.662
bonds (distance) P-C4' energy: -35.207
flat angles C4'-P-C4' energy: -36.903
flat angles P-C4'-P energy: -24.974
tors. eta vs tors. theta energy: -31.411
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: 10
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -441.857234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.857234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.332564 (E_RNA)
where:
Base-Base interactions energy: -308.052
where: short stacking energy: -116.950
Base-Backbone interact. energy: -0.885
local terms energy: -133.395503
where:
bonds (distance) C4'-P energy: -27.542
bonds (distance) P-C4' energy: -24.837
flat angles C4'-P-C4' energy: -32.007
flat angles P-C4'-P energy: -19.015
tors. eta vs tors. theta energy: -29.994
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -436.146098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.146098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.836290 (E_RNA)
where:
Base-Base interactions energy: -306.290
where: short stacking energy: -126.089
Base-Backbone interact. energy: 0.760
local terms energy: -131.306660
where:
bonds (distance) C4'-P energy: -20.509
bonds (distance) P-C4' energy: -27.632
flat angles C4'-P-C4' energy: -32.924
flat angles P-C4'-P energy: -16.099
tors. eta vs tors. theta energy: -34.143
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -402.647757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.647757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.448827 (E_RNA)
where:
Base-Base interactions energy: -282.784
where: short stacking energy: -118.126
Base-Backbone interact. energy: -0.362
local terms energy: -120.302507
where:
bonds (distance) C4'-P energy: -23.613
bonds (distance) P-C4' energy: -16.800
flat angles C4'-P-C4' energy: -32.376
flat angles P-C4'-P energy: -19.909
tors. eta vs tors. theta energy: -27.604
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: 10, replica: 1
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -385.277965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.277965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.611557 (E_RNA)
where:
Base-Base interactions energy: -280.179
where: short stacking energy: -99.599
Base-Backbone interact. energy: 1.832
local terms energy: -110.264373
where:
bonds (distance) C4'-P energy: -24.544
bonds (distance) P-C4' energy: -22.361
flat angles C4'-P-C4' energy: -25.216
flat angles P-C4'-P energy: -19.757
tors. eta vs tors. theta energy: -18.385
Dist. restrs. and SS energy: 3.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -568.512013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.512013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.604630 (E_RNA)
where:
Base-Base interactions energy: -402.342
where: short stacking energy: -161.410
Base-Backbone interact. energy: 0.519
local terms energy: -166.782099
where:
bonds (distance) C4'-P energy: -31.763
bonds (distance) P-C4' energy: -32.298
flat angles C4'-P-C4' energy: -36.315
flat angles P-C4'-P energy: -23.859
tors. eta vs tors. theta energy: -42.546
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: 2, replica: 2
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -525.709751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.709751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.482698 (E_RNA)
where:
Base-Base interactions energy: -364.429
where: short stacking energy: -150.085
Base-Backbone interact. energy: -0.454
local terms energy: -161.599242
where:
bonds (distance) C4'-P energy: -33.668
bonds (distance) P-C4' energy: -33.313
flat angles C4'-P-C4' energy: -29.754
flat angles P-C4'-P energy: -23.955
tors. eta vs tors. theta energy: -40.910
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: 3, replica: 7
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -538.579918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.579918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.109492 (E_RNA)
where:
Base-Base interactions energy: -381.823
where: short stacking energy: -150.380
Base-Backbone interact. energy: -0.514
local terms energy: -156.772625
where:
bonds (distance) C4'-P energy: -34.547
bonds (distance) P-C4' energy: -32.430
flat angles C4'-P-C4' energy: -30.380
flat angles P-C4'-P energy: -21.213
tors. eta vs tors. theta energy: -38.204
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: 328
Temperature: 1.050000
Total energy: -494.721966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.721966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.485205 (E_RNA)
where:
Base-Base interactions energy: -325.118
where: short stacking energy: -129.950
Base-Backbone interact. energy: 0.324
local terms energy: -170.691265
where:
bonds (distance) C4'-P energy: -31.582
bonds (distance) P-C4' energy: -37.142
flat angles C4'-P-C4' energy: -37.714
flat angles P-C4'-P energy: -26.151
tors. eta vs tors. theta energy: -38.101
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -481.698695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.698695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.015238 (E_RNA)
where:
Base-Base interactions energy: -326.982
where: short stacking energy: -128.505
Base-Backbone interact. energy: -3.969
local terms energy: -151.063893
where:
bonds (distance) C4'-P energy: -28.560
bonds (distance) P-C4' energy: -32.368
flat angles C4'-P-C4' energy: -32.428
flat angles P-C4'-P energy: -24.741
tors. eta vs tors. theta energy: -32.966
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: 3
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -461.212706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.212706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.990243 (E_RNA)
where:
Base-Base interactions energy: -314.420
where: short stacking energy: -126.411
Base-Backbone interact. energy: 0.156
local terms energy: -147.725381
where:
bonds (distance) C4'-P energy: -31.795
bonds (distance) P-C4' energy: -32.369
flat angles C4'-P-C4' energy: -34.753
flat angles P-C4'-P energy: -18.946
tors. eta vs tors. theta energy: -29.863
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: 8
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -437.979480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.979480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.573086 (E_RNA)
where:
Base-Base interactions energy: -298.610
where: short stacking energy: -114.584
Base-Backbone interact. energy: 1.640
local terms energy: -141.603499
where:
bonds (distance) C4'-P energy: -26.007
bonds (distance) P-C4' energy: -35.447
flat angles C4'-P-C4' energy: -36.940
flat angles P-C4'-P energy: -12.123
tors. eta vs tors. theta energy: -31.087
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: 8, replica: 10
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -426.585483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.585483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.168300 (E_RNA)
where:
Base-Base interactions energy: -291.197
where: short stacking energy: -117.729
Base-Backbone interact. energy: -0.658
local terms energy: -135.313928
where:
bonds (distance) C4'-P energy: -23.792
bonds (distance) P-C4' energy: -32.044
flat angles C4'-P-C4' energy: -31.512
flat angles P-C4'-P energy: -17.543
tors. eta vs tors. theta energy: -30.423
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -409.427399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.427399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.528222 (E_RNA)
where:
Base-Base interactions energy: -265.883
where: short stacking energy: -116.963
Base-Backbone interact. energy: -0.456
local terms energy: -144.188800
where:
bonds (distance) C4'-P energy: -28.154
bonds (distance) P-C4' energy: -35.460
flat angles C4'-P-C4' energy: -34.011
flat angles P-C4'-P energy: -19.742
tors. eta vs tors. theta energy: -26.823
Dist. restrs. and SS energy: 1.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -391.492364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.492364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.516764 (E_RNA)
where:
Base-Base interactions energy: -269.955
where: short stacking energy: -102.653
Base-Backbone interact. energy: -0.188
local terms energy: -122.374685
where:
bonds (distance) C4'-P energy: -28.873
bonds (distance) P-C4' energy: -25.881
flat angles C4'-P-C4' energy: -33.982
flat angles P-C4'-P energy: -12.520
tors. eta vs tors. theta energy: -21.119
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -560.298109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.298109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.615331 (E_RNA)
where:
Base-Base interactions energy: -390.673
where: short stacking energy: -154.119
Base-Backbone interact. energy: -0.883
local terms energy: -169.059548
where:
bonds (distance) C4'-P energy: -34.001
bonds (distance) P-C4' energy: -32.245
flat angles C4'-P-C4' energy: -33.882
flat angles P-C4'-P energy: -24.664
tors. eta vs tors. theta energy: -44.268
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: 7
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -550.258455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.258455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.543336 (E_RNA)
where:
Base-Base interactions energy: -398.267
where: short stacking energy: -138.185
Base-Backbone interact. energy: 0.431
local terms energy: -152.707366
where:
bonds (distance) C4'-P energy: -27.851
bonds (distance) P-C4' energy: -33.491
flat angles C4'-P-C4' energy: -32.979
flat angles P-C4'-P energy: -21.429
tors. eta vs tors. theta energy: -36.958
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: 2
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -523.396727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.396727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.077999 (E_RNA)
where:
Base-Base interactions energy: -353.915
where: short stacking energy: -135.137
Base-Backbone interact. energy: -1.337
local terms energy: -168.826035
where:
bonds (distance) C4'-P energy: -32.615
bonds (distance) P-C4' energy: -32.551
flat angles C4'-P-C4' energy: -33.970
flat angles P-C4'-P energy: -24.489
tors. eta vs tors. theta energy: -45.201
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: 6
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -490.744273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.744273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.136246 (E_RNA)
where:
Base-Base interactions energy: -332.636
where: short stacking energy: -138.870
Base-Backbone interact. energy: 2.427
local terms energy: -160.927304
where:
bonds (distance) C4'-P energy: -33.710
bonds (distance) P-C4' energy: -30.167
flat angles C4'-P-C4' energy: -36.309
flat angles P-C4'-P energy: -20.149
tors. eta vs tors. theta energy: -40.592
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: 5, replica: 9
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -487.071564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.071564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.104181 (E_RNA)
where:
Base-Base interactions energy: -334.514
where: short stacking energy: -136.162
Base-Backbone interact. energy: -1.859
local terms energy: -151.731314
where:
bonds (distance) C4'-P energy: -29.506
bonds (distance) P-C4' energy: -33.648
flat angles C4'-P-C4' energy: -33.162
flat angles P-C4'-P energy: -16.985
tors. eta vs tors. theta energy: -38.430
Dist. restrs. and SS energy: 1.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -440.935670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.935670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.265687 (E_RNA)
where:
Base-Base interactions energy: -310.009
where: short stacking energy: -120.474
Base-Backbone interact. energy: -0.752
local terms energy: -130.505138
where:
bonds (distance) C4'-P energy: -21.557
bonds (distance) P-C4' energy: -33.240
flat angles C4'-P-C4' energy: -24.180
flat angles P-C4'-P energy: -17.584
tors. eta vs tors. theta energy: -33.945
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -433.943760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.943760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.148464 (E_RNA)
where:
Base-Base interactions energy: -297.731
where: short stacking energy: -122.218
Base-Backbone interact. energy: -0.831
local terms energy: -135.586178
where:
bonds (distance) C4'-P energy: -24.862
bonds (distance) P-C4' energy: -32.765
flat angles C4'-P-C4' energy: -27.926
flat angles P-C4'-P energy: -16.145
tors. eta vs tors. theta energy: -33.888
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -443.429637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.429637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.866783 (E_RNA)
where:
Base-Base interactions energy: -304.975
where: short stacking energy: -118.334
Base-Backbone interact. energy: -0.319
local terms energy: -139.573009
where:
bonds (distance) C4'-P energy: -26.056
bonds (distance) P-C4' energy: -34.418
flat angles C4'-P-C4' energy: -28.339
flat angles P-C4'-P energy: -18.632
tors. eta vs tors. theta energy: -32.128
Dist. restrs. and SS energy: 1.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -386.845211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.845211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.327269 (E_RNA)
where:
Base-Base interactions energy: -254.794
where: short stacking energy: -97.974
Base-Backbone interact. energy: -0.008
local terms energy: -132.524653
where:
bonds (distance) C4'-P energy: -28.862
bonds (distance) P-C4' energy: -32.829
flat angles C4'-P-C4' energy: -30.738
flat angles P-C4'-P energy: -16.800
tors. eta vs tors. theta energy: -23.296
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: 10, replica: 1
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -398.586550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.586550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.059992 (E_RNA)
where:
Base-Base interactions energy: -296.658
where: short stacking energy: -120.359
Base-Backbone interact. energy: 4.482
local terms energy: -106.883604
where:
bonds (distance) C4'-P energy: -18.783
bonds (distance) P-C4' energy: -13.455
flat angles C4'-P-C4' energy: -26.189
flat angles P-C4'-P energy: -14.363
tors. eta vs tors. theta energy: -34.094
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: 5
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -551.376387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.376387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.754674 (E_RNA)
where:
Base-Base interactions energy: -390.912
where: short stacking energy: -151.691
Base-Backbone interact. energy: -0.290
local terms energy: -160.553021
where:
bonds (distance) C4'-P energy: -31.092
bonds (distance) P-C4' energy: -32.465
flat angles C4'-P-C4' energy: -33.210
flat angles P-C4'-P energy: -23.061
tors. eta vs tors. theta energy: -40.725
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: 7
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -552.700433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.700433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.104656 (E_RNA)
where:
Base-Base interactions energy: -394.613
where: short stacking energy: -145.705
Base-Backbone interact. energy: -0.835
local terms energy: -157.656704
where:
bonds (distance) C4'-P energy: -30.422
bonds (distance) P-C4' energy: -35.710
flat angles C4'-P-C4' energy: -34.754
flat angles P-C4'-P energy: -14.359
tors. eta vs tors. theta energy: -42.411
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: 3, replica: 2
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -525.342383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.342383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.954843 (E_RNA)
where:
Base-Base interactions energy: -366.844
where: short stacking energy: -147.824
Base-Backbone interact. energy: -1.087
local terms energy: -158.023389
where:
bonds (distance) C4'-P energy: -24.107
bonds (distance) P-C4' energy: -28.737
flat angles C4'-P-C4' energy: -36.109
flat angles P-C4'-P energy: -25.314
tors. eta vs tors. theta energy: -43.756
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -494.918211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.918211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.781683 (E_RNA)
where:
Base-Base interactions energy: -342.502
where: short stacking energy: -142.024
Base-Backbone interact. energy: 1.016
local terms energy: -154.296118
where:
bonds (distance) C4'-P energy: -37.883
bonds (distance) P-C4' energy: -28.950
flat angles C4'-P-C4' energy: -30.661
flat angles P-C4'-P energy: -20.583
tors. eta vs tors. theta energy: -36.220
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -497.089776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.089776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.471618 (E_RNA)
where:
Base-Base interactions energy: -340.128
where: short stacking energy: -137.466
Base-Backbone interact. energy: -0.401
local terms energy: -156.943121
where:
bonds (distance) C4'-P energy: -34.869
bonds (distance) P-C4' energy: -32.909
flat angles C4'-P-C4' energy: -29.404
flat angles P-C4'-P energy: -21.688
tors. eta vs tors. theta energy: -38.072
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -468.655023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.655023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.140819 (E_RNA)
where:
Base-Base interactions energy: -315.938
where: short stacking energy: -122.805
Base-Backbone interact. energy: -0.704
local terms energy: -152.498629
where:
bonds (distance) C4'-P energy: -26.412
bonds (distance) P-C4' energy: -34.416
flat angles C4'-P-C4' energy: -34.504
flat angles P-C4'-P energy: -22.300
tors. eta vs tors. theta energy: -34.867
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: 3
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -440.463659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.463659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.844060 (E_RNA)
where:
Base-Base interactions energy: -308.093
where: short stacking energy: -128.997
Base-Backbone interact. energy: 0.016
local terms energy: -132.766744
where:
bonds (distance) C4'-P energy: -32.582
bonds (distance) P-C4' energy: -26.812
flat angles C4'-P-C4' energy: -27.728
flat angles P-C4'-P energy: -9.738
tors. eta vs tors. theta energy: -35.906
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: 8, replica: 10
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -438.143985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.143985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.841753 (E_RNA)
where:
Base-Base interactions energy: -301.708
where: short stacking energy: -121.239
Base-Backbone interact. energy: 0.376
local terms energy: -137.510417
where:
bonds (distance) C4'-P energy: -26.177
bonds (distance) P-C4' energy: -28.300
flat angles C4'-P-C4' energy: -32.755
flat angles P-C4'-P energy: -15.951
tors. eta vs tors. theta energy: -34.328
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: 330
Temperature: 1.300000
Total energy: -386.484537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.484537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.938554 (E_RNA)
where:
Base-Base interactions energy: -266.910
where: short stacking energy: -111.752
Base-Backbone interact. energy: 0.956
local terms energy: -124.983980
where:
bonds (distance) C4'-P energy: -26.697
bonds (distance) P-C4' energy: -30.432
flat angles C4'-P-C4' energy: -22.536
flat angles P-C4'-P energy: -14.035
tors. eta vs tors. theta energy: -31.284
Dist. restrs. and SS energy: 4.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -374.988306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.988306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.911769 (E_RNA)
where:
Base-Base interactions energy: -259.105
where: short stacking energy: -94.487
Base-Backbone interact. energy: -0.292
local terms energy: -116.514382
where:
bonds (distance) C4'-P energy: -26.422
bonds (distance) P-C4' energy: -22.534
flat angles C4'-P-C4' energy: -29.675
flat angles P-C4'-P energy: -15.190
tors. eta vs tors. theta energy: -22.694
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -557.433537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.433537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.818572 (E_RNA)
where:
Base-Base interactions energy: -392.012
where: short stacking energy: -147.617
Base-Backbone interact. energy: -1.648
local terms energy: -164.158713
where:
bonds (distance) C4'-P energy: -29.424
bonds (distance) P-C4' energy: -36.006
flat angles C4'-P-C4' energy: -37.971
flat angles P-C4'-P energy: -23.486
tors. eta vs tors. theta energy: -37.272
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -549.837250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.837250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.488927 (E_RNA)
where:
Base-Base interactions energy: -393.196
where: short stacking energy: -148.931
Base-Backbone interact. energy: -0.470
local terms energy: -157.822935
where:
bonds (distance) C4'-P energy: -31.237
bonds (distance) P-C4' energy: -34.665
flat angles C4'-P-C4' energy: -34.720
flat angles P-C4'-P energy: -15.246
tors. eta vs tors. theta energy: -41.955
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: 3, replica: 2
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -513.442678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.442678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.088204 (E_RNA)
where:
Base-Base interactions energy: -354.211
where: short stacking energy: -133.993
Base-Backbone interact. energy: -1.291
local terms energy: -158.586297
where:
bonds (distance) C4'-P energy: -33.834
bonds (distance) P-C4' energy: -32.023
flat angles C4'-P-C4' energy: -32.938
flat angles P-C4'-P energy: -25.038
tors. eta vs tors. theta energy: -34.753
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: 4, replica: 9
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -494.133379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.133379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.876416 (E_RNA)
where:
Base-Base interactions energy: -337.237
where: short stacking energy: -138.211
Base-Backbone interact. energy: -0.901
local terms energy: -156.738627
where:
bonds (distance) C4'-P energy: -30.813
bonds (distance) P-C4' energy: -26.982
flat angles C4'-P-C4' energy: -35.781
flat angles P-C4'-P energy: -25.590
tors. eta vs tors. theta energy: -37.572
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: 5, replica: 6
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -488.321562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.321562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.198038 (E_RNA)
where:
Base-Base interactions energy: -331.864
where: short stacking energy: -137.369
Base-Backbone interact. energy: 0.195
local terms energy: -157.528983
where:
bonds (distance) C4'-P energy: -32.099
bonds (distance) P-C4' energy: -30.278
flat angles C4'-P-C4' energy: -31.612
flat angles P-C4'-P energy: -26.486
tors. eta vs tors. theta energy: -37.054
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: 3
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -469.748592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.748592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.180131 (E_RNA)
where:
Base-Base interactions energy: -321.311
where: short stacking energy: -120.684
Base-Backbone interact. energy: -0.036
local terms energy: -148.832955
where:
bonds (distance) C4'-P energy: -29.102
bonds (distance) P-C4' energy: -37.125
flat angles C4'-P-C4' energy: -30.935
flat angles P-C4'-P energy: -16.780
tors. eta vs tors. theta energy: -34.891
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: 8
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -435.451507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.451507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.745947 (E_RNA)
where:
Base-Base interactions energy: -305.176
where: short stacking energy: -110.547
Base-Backbone interact. energy: -0.838
local terms energy: -129.731752
where:
bonds (distance) C4'-P energy: -26.933
bonds (distance) P-C4' energy: -33.588
flat angles C4'-P-C4' energy: -22.747
flat angles P-C4'-P energy: -12.676
tors. eta vs tors. theta energy: -33.788
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: 8, replica: 1
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -418.552531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.552531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.705051 (E_RNA)
where:
Base-Base interactions energy: -285.819
where: short stacking energy: -104.527
Base-Backbone interact. energy: 0.912
local terms energy: -133.798407
where:
bonds (distance) C4'-P energy: -26.017
bonds (distance) P-C4' energy: -31.787
flat angles C4'-P-C4' energy: -31.753
flat angles P-C4'-P energy: -13.632
tors. eta vs tors. theta energy: -30.610
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -432.130969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.130969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.539616 (E_RNA)
where:
Base-Base interactions energy: -303.495
where: short stacking energy: -118.002
Base-Backbone interact. energy: -0.496
local terms energy: -128.548567
where:
bonds (distance) C4'-P energy: -21.183
bonds (distance) P-C4' energy: -32.612
flat angles C4'-P-C4' energy: -25.258
flat angles P-C4'-P energy: -17.712
tors. eta vs tors. theta energy: -31.783
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: 4
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -360.608068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.608068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.732692 (E_RNA)
where:
Base-Base interactions energy: -244.292
where: short stacking energy: -98.459
Base-Backbone interact. energy: 2.543
local terms energy: -121.983720
where:
bonds (distance) C4'-P energy: -23.914
bonds (distance) P-C4' energy: -29.011
flat angles C4'-P-C4' energy: -23.867
flat angles P-C4'-P energy: -19.905
tors. eta vs tors. theta energy: -25.287
Dist. restrs. and SS energy: 3.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -554.504936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.504936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.030376 (E_RNA)
where:
Base-Base interactions energy: -399.102
where: short stacking energy: -153.881
Base-Backbone interact. energy: -1.544
local terms energy: -154.384273
where:
bonds (distance) C4'-P energy: -28.339
bonds (distance) P-C4' energy: -28.301
flat angles C4'-P-C4' energy: -30.650
flat angles P-C4'-P energy: -25.482
tors. eta vs tors. theta energy: -41.613
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: 332
Temperature: 0.950000
Total energy: -544.897859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.897859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.253696 (E_RNA)
where:
Base-Base interactions energy: -383.005
where: short stacking energy: -145.972
Base-Backbone interact. energy: -0.200
local terms energy: -162.049238
where:
bonds (distance) C4'-P energy: -32.409
bonds (distance) P-C4' energy: -33.161
flat angles C4'-P-C4' energy: -33.500
flat angles P-C4'-P energy: -21.567
tors. eta vs tors. theta energy: -41.413
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: 3, replica: 2
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -509.439852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.439852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.139260 (E_RNA)
where:
Base-Base interactions energy: -349.191
where: short stacking energy: -134.289
Base-Backbone interact. energy: -2.297
local terms energy: -158.651014
where:
bonds (distance) C4'-P energy: -26.040
bonds (distance) P-C4' energy: -37.227
flat angles C4'-P-C4' energy: -37.352
flat angles P-C4'-P energy: -20.475
tors. eta vs tors. theta energy: -37.557
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: 4, replica: 9
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -495.337762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.337762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.645850 (E_RNA)
where:
Base-Base interactions energy: -344.147
where: short stacking energy: -136.789
Base-Backbone interact. energy: -1.797
local terms energy: -150.701362
where:
bonds (distance) C4'-P energy: -29.441
bonds (distance) P-C4' energy: -29.599
flat angles C4'-P-C4' energy: -36.887
flat angles P-C4'-P energy: -14.470
tors. eta vs tors. theta energy: -40.305
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: 5, replica: 6
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -493.056428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.056428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.957583 (E_RNA)
where:
Base-Base interactions energy: -340.095
where: short stacking energy: -137.192
Base-Backbone interact. energy: -0.318
local terms energy: -153.544207
where:
bonds (distance) C4'-P energy: -25.134
bonds (distance) P-C4' energy: -26.321
flat angles C4'-P-C4' energy: -39.917
flat angles P-C4'-P energy: -23.089
tors. eta vs tors. theta energy: -39.083
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -472.743731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.743731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.077211 (E_RNA)
where:
Base-Base interactions energy: -319.199
where: short stacking energy: -123.492
Base-Backbone interact. energy: -0.611
local terms energy: -153.266736
where:
bonds (distance) C4'-P energy: -29.814
bonds (distance) P-C4' energy: -29.898
flat angles C4'-P-C4' energy: -35.317
flat angles P-C4'-P energy: -19.701
tors. eta vs tors. theta energy: -38.537
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -449.652872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.652872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.193013 (E_RNA)
where:
Base-Base interactions energy: -299.316
where: short stacking energy: -117.971
Base-Backbone interact. energy: -0.844
local terms energy: -150.033747
where:
bonds (distance) C4'-P energy: -32.134
bonds (distance) P-C4' energy: -34.303
flat angles C4'-P-C4' energy: -28.518
flat angles P-C4'-P energy: -24.972
tors. eta vs tors. theta energy: -30.107
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -436.183335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.183335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.824978 (E_RNA)
where:
Base-Base interactions energy: -304.060
where: short stacking energy: -126.789
Base-Backbone interact. energy: -1.012
local terms energy: -131.753595
where:
bonds (distance) C4'-P energy: -23.518
bonds (distance) P-C4' energy: -33.276
flat angles C4'-P-C4' energy: -28.036
flat angles P-C4'-P energy: -18.343
tors. eta vs tors. theta energy: -28.581
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: 9, replica: 10
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -396.884876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.884876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.302920 (E_RNA)
where:
Base-Base interactions energy: -269.463
where: short stacking energy: -102.766
Base-Backbone interact. energy: -0.403
local terms energy: -127.436786
where:
bonds (distance) C4'-P energy: -29.601
bonds (distance) P-C4' energy: -24.448
flat angles C4'-P-C4' energy: -30.496
flat angles P-C4'-P energy: -17.383
tors. eta vs tors. theta energy: -25.509
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -394.592719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.592719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.344763 (E_RNA)
where:
Base-Base interactions energy: -267.995
where: short stacking energy: -99.345
Base-Backbone interact. energy: -0.580
local terms energy: -126.769963
where:
bonds (distance) C4'-P energy: -22.374
bonds (distance) P-C4' energy: -31.360
flat angles C4'-P-C4' energy: -33.081
flat angles P-C4'-P energy: -13.089
tors. eta vs tors. theta energy: -26.865
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -558.916565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.916565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.601504 (E_RNA)
where:
Base-Base interactions energy: -400.748
where: short stacking energy: -151.700
Base-Backbone interact. energy: -1.009
local terms energy: -157.844861
where:
bonds (distance) C4'-P energy: -26.642
bonds (distance) P-C4' energy: -33.397
flat angles C4'-P-C4' energy: -39.692
flat angles P-C4'-P energy: -21.986
tors. eta vs tors. theta energy: -36.127
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -553.296839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.296839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.864403 (E_RNA)
where:
Base-Base interactions energy: -384.768
where: short stacking energy: -144.754
Base-Backbone interact. energy: -1.018
local terms energy: -168.077929
where:
bonds (distance) C4'-P energy: -34.138
bonds (distance) P-C4' energy: -36.655
flat angles C4'-P-C4' energy: -36.383
flat angles P-C4'-P energy: -22.927
tors. eta vs tors. theta energy: -37.976
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -513.549629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.549629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.401119 (E_RNA)
where:
Base-Base interactions energy: -341.462
where: short stacking energy: -135.933
Base-Backbone interact. energy: -1.434
local terms energy: -171.505585
where:
bonds (distance) C4'-P energy: -28.423
bonds (distance) P-C4' energy: -38.881
flat angles C4'-P-C4' energy: -35.571
flat angles P-C4'-P energy: -25.825
tors. eta vs tors. theta energy: -42.806
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: 333
Temperature: 1.050000
Total energy: -511.005463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.005463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.029074 (E_RNA)
where:
Base-Base interactions energy: -338.935
where: short stacking energy: -140.494
Base-Backbone interact. energy: -0.843
local terms energy: -172.251812
where:
bonds (distance) C4'-P energy: -32.683
bonds (distance) P-C4' energy: -32.952
flat angles C4'-P-C4' energy: -41.779
flat angles P-C4'-P energy: -24.175
tors. eta vs tors. theta energy: -40.662
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: 5, replica: 9
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -478.852046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.852046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.074925 (E_RNA)
where:
Base-Base interactions energy: -325.960
where: short stacking energy: -117.624
Base-Backbone interact. energy: -1.171
local terms energy: -151.943644
where:
bonds (distance) C4'-P energy: -32.572
bonds (distance) P-C4' energy: -38.238
flat angles C4'-P-C4' energy: -33.206
flat angles P-C4'-P energy: -12.932
tors. eta vs tors. theta energy: -34.997
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -471.513975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.513975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.425147 (E_RNA)
where:
Base-Base interactions energy: -318.173
where: short stacking energy: -123.463
Base-Backbone interact. energy: -1.275
local terms energy: -152.977341
where:
bonds (distance) C4'-P energy: -34.977
bonds (distance) P-C4' energy: -29.246
flat angles C4'-P-C4' energy: -32.544
flat angles P-C4'-P energy: -18.755
tors. eta vs tors. theta energy: -37.455
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: 7, replica: 8
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -437.323824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.323824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.406091 (E_RNA)
where:
Base-Base interactions energy: -295.356
where: short stacking energy: -109.964
Base-Backbone interact. energy: 0.080
local terms energy: -142.130693
where:
bonds (distance) C4'-P energy: -34.083
bonds (distance) P-C4' energy: -28.768
flat angles C4'-P-C4' energy: -28.689
flat angles P-C4'-P energy: -18.991
tors. eta vs tors. theta energy: -31.600
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: 8, replica: 1
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -428.912099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.912099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.276290 (E_RNA)
where:
Base-Base interactions energy: -288.967
where: short stacking energy: -110.003
Base-Backbone interact. energy: -1.495
local terms energy: -138.814826
where:
bonds (distance) C4'-P energy: -21.152
bonds (distance) P-C4' energy: -32.072
flat angles C4'-P-C4' energy: -35.425
flat angles P-C4'-P energy: -20.523
tors. eta vs tors. theta energy: -29.643
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -398.338689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.338689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.220130 (E_RNA)
where:
Base-Base interactions energy: -271.361
where: short stacking energy: -105.215
Base-Backbone interact. energy: -0.371
local terms energy: -127.487776
where:
bonds (distance) C4'-P energy: -28.773
bonds (distance) P-C4' energy: -29.991
flat angles C4'-P-C4' energy: -32.232
flat angles P-C4'-P energy: -10.879
tors. eta vs tors. theta energy: -25.612
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -379.560119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.560119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.390328 (E_RNA)
where:
Base-Base interactions energy: -257.481
where: short stacking energy: -96.654
Base-Backbone interact. energy: 3.123
local terms energy: -126.032881
where:
bonds (distance) C4'-P energy: -27.681
bonds (distance) P-C4' energy: -31.302
flat angles C4'-P-C4' energy: -22.207
flat angles P-C4'-P energy: -24.258
tors. eta vs tors. theta energy: -20.584
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: 1, replica: 7
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -546.289221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.289221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.884513 (E_RNA)
where:
Base-Base interactions energy: -374.256
where: short stacking energy: -144.352
Base-Backbone interact. energy: -1.549
local terms energy: -171.079582
where:
bonds (distance) C4'-P energy: -38.284
bonds (distance) P-C4' energy: -34.266
flat angles C4'-P-C4' energy: -35.265
flat angles P-C4'-P energy: -24.748
tors. eta vs tors. theta energy: -38.517
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -548.661938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.661938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.634178 (E_RNA)
where:
Base-Base interactions energy: -389.653
where: short stacking energy: -149.046
Base-Backbone interact. energy: 0.140
local terms energy: -160.120688
where:
bonds (distance) C4'-P energy: -32.541
bonds (distance) P-C4' energy: -31.406
flat angles C4'-P-C4' energy: -34.784
flat angles P-C4'-P energy: -21.694
tors. eta vs tors. theta energy: -39.695
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -523.814973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.814973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.505213 (E_RNA)
where:
Base-Base interactions energy: -354.646
where: short stacking energy: -142.921
Base-Backbone interact. energy: -0.473
local terms energy: -169.385845
where:
bonds (distance) C4'-P energy: -35.026
bonds (distance) P-C4' energy: -34.644
flat angles C4'-P-C4' energy: -36.032
flat angles P-C4'-P energy: -18.675
tors. eta vs tors. theta energy: -45.009
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: 6
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -518.521855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.521855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.415405 (E_RNA)
where:
Base-Base interactions energy: -360.481
where: short stacking energy: -144.407
Base-Backbone interact. energy: 0.252
local terms energy: -159.186232
where:
bonds (distance) C4'-P energy: -25.347
bonds (distance) P-C4' energy: -34.242
flat angles C4'-P-C4' energy: -35.278
flat angles P-C4'-P energy: -20.870
tors. eta vs tors. theta energy: -43.450
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: 5, replica: 3
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -468.769497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.769497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.937060 (E_RNA)
where:
Base-Base interactions energy: -318.340
where: short stacking energy: -126.140
Base-Backbone interact. energy: 1.225
local terms energy: -151.822319
where:
bonds (distance) C4'-P energy: -25.634
bonds (distance) P-C4' energy: -36.918
flat angles C4'-P-C4' energy: -35.661
flat angles P-C4'-P energy: -22.765
tors. eta vs tors. theta energy: -30.845
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: 6, replica: 9
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -467.675383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.675383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.078677 (E_RNA)
where:
Base-Base interactions energy: -326.958
where: short stacking energy: -128.248
Base-Backbone interact. energy: 0.011
local terms energy: -141.132516
where:
bonds (distance) C4'-P energy: -21.842
bonds (distance) P-C4' energy: -23.811
flat angles C4'-P-C4' energy: -33.987
flat angles P-C4'-P energy: -21.072
tors. eta vs tors. theta energy: -40.421
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -478.749127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.749127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.914625 (E_RNA)
where:
Base-Base interactions energy: -335.056
where: short stacking energy: -133.742
Base-Backbone interact. energy: -1.006
local terms energy: -142.852610
where:
bonds (distance) C4'-P energy: -19.670
bonds (distance) P-C4' energy: -28.698
flat angles C4'-P-C4' energy: -33.680
flat angles P-C4'-P energy: -22.915
tors. eta vs tors. theta energy: -37.890
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: 8, replica: 1
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -422.793115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.793115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.685718 (E_RNA)
where:
Base-Base interactions energy: -298.082
where: short stacking energy: -115.610
Base-Backbone interact. energy: 1.872
local terms energy: -127.475577
where:
bonds (distance) C4'-P energy: -26.177
bonds (distance) P-C4' energy: -32.249
flat angles C4'-P-C4' energy: -29.738
flat angles P-C4'-P energy: -14.362
tors. eta vs tors. theta energy: -24.950
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -419.279585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.279585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.653524 (E_RNA)
where:
Base-Base interactions energy: -286.045
where: short stacking energy: -113.048
Base-Backbone interact. energy: 2.941
local terms energy: -136.549782
where:
bonds (distance) C4'-P energy: -26.425
bonds (distance) P-C4' energy: -32.019
flat angles C4'-P-C4' energy: -36.509
flat angles P-C4'-P energy: -15.121
tors. eta vs tors. theta energy: -26.475
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: 10, replica: 4
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -398.865854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.865854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.942402 (E_RNA)
where:
Base-Base interactions energy: -281.036
where: short stacking energy: -97.506
Base-Backbone interact. energy: -1.015
local terms energy: -117.891522
where:
bonds (distance) C4'-P energy: -26.090
bonds (distance) P-C4' energy: -26.581
flat angles C4'-P-C4' energy: -27.917
flat angles P-C4'-P energy: -9.223
tors. eta vs tors. theta energy: -28.081
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: 1, replica: 7
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -554.668454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.668454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.272952 (E_RNA)
where:
Base-Base interactions energy: -380.756
where: short stacking energy: -146.166
Base-Backbone interact. energy: -1.250
local terms energy: -173.266055
where:
bonds (distance) C4'-P energy: -37.735
bonds (distance) P-C4' energy: -38.350
flat angles C4'-P-C4' energy: -34.789
flat angles P-C4'-P energy: -19.232
tors. eta vs tors. theta energy: -43.161
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -537.758866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.758866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.463504 (E_RNA)
where:
Base-Base interactions energy: -360.942
where: short stacking energy: -146.950
Base-Backbone interact. energy: -0.453
local terms energy: -177.068722
where:
bonds (distance) C4'-P energy: -33.080
bonds (distance) P-C4' energy: -30.814
flat angles C4'-P-C4' energy: -37.334
flat angles P-C4'-P energy: -28.234
tors. eta vs tors. theta energy: -47.606
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: 5
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -534.083390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.083390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.237978 (E_RNA)
where:
Base-Base interactions energy: -371.215
where: short stacking energy: -139.076
Base-Backbone interact. energy: 2.446
local terms energy: -165.468864
where:
bonds (distance) C4'-P energy: -33.435
bonds (distance) P-C4' energy: -31.302
flat angles C4'-P-C4' energy: -39.447
flat angles P-C4'-P energy: -22.419
tors. eta vs tors. theta energy: -38.867
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: 4, replica: 3
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -471.907606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.907606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.649216 (E_RNA)
where:
Base-Base interactions energy: -327.727
where: short stacking energy: -133.719
Base-Backbone interact. energy: 2.289
local terms energy: -147.210993
where:
bonds (distance) C4'-P energy: -33.146
bonds (distance) P-C4' energy: -33.399
flat angles C4'-P-C4' energy: -29.427
flat angles P-C4'-P energy: -17.258
tors. eta vs tors. theta energy: -33.981
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: 6
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -499.514035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.514035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.857639 (E_RNA)
where:
Base-Base interactions energy: -342.655
where: short stacking energy: -138.902
Base-Backbone interact. energy: -0.540
local terms energy: -156.662745
where:
bonds (distance) C4'-P energy: -31.211
bonds (distance) P-C4' energy: -29.466
flat angles C4'-P-C4' energy: -32.667
flat angles P-C4'-P energy: -23.161
tors. eta vs tors. theta energy: -40.157
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: 6, replica: 8
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -489.499369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.499369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.892295 (E_RNA)
where:
Base-Base interactions energy: -349.555
where: short stacking energy: -136.979
Base-Backbone interact. energy: 0.339
local terms energy: -141.676755
where:
bonds (distance) C4'-P energy: -21.378
bonds (distance) P-C4' energy: -19.289
flat angles C4'-P-C4' energy: -36.895
flat angles P-C4'-P energy: -24.260
tors. eta vs tors. theta energy: -39.855
Dist. restrs. and SS energy: 1.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -448.146087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.146087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.722230 (E_RNA)
where:
Base-Base interactions energy: -311.696
where: short stacking energy: -125.988
Base-Backbone interact. energy: -0.852
local terms energy: -136.173681
where:
bonds (distance) C4'-P energy: -21.238
bonds (distance) P-C4' energy: -28.930
flat angles C4'-P-C4' energy: -34.091
flat angles P-C4'-P energy: -17.852
tors. eta vs tors. theta energy: -34.063
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: 1
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -417.555090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.555090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.385583 (E_RNA)
where:
Base-Base interactions energy: -283.380
where: short stacking energy: -99.988
Base-Backbone interact. energy: 0.789
local terms energy: -135.794579
where:
bonds (distance) C4'-P energy: -31.325
bonds (distance) P-C4' energy: -34.056
flat angles C4'-P-C4' energy: -25.638
flat angles P-C4'-P energy: -23.215
tors. eta vs tors. theta energy: -21.561
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: 9, replica: 10
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -413.498224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.498224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.082025 (E_RNA)
where:
Base-Base interactions energy: -287.251
where: short stacking energy: -108.415
Base-Backbone interact. energy: -0.961
local terms energy: -125.870720
where:
bonds (distance) C4'-P energy: -32.359
bonds (distance) P-C4' energy: -34.205
flat angles C4'-P-C4' energy: -22.000
flat angles P-C4'-P energy: -18.289
tors. eta vs tors. theta energy: -19.017
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -416.194027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.194027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.848897 (E_RNA)
where:
Base-Base interactions energy: -294.838
where: short stacking energy: -115.558
Base-Backbone interact. energy: -0.137
local terms energy: -121.874008
where:
bonds (distance) C4'-P energy: -24.254
bonds (distance) P-C4' energy: -23.512
flat angles C4'-P-C4' energy: -33.678
flat angles P-C4'-P energy: -12.963
tors. eta vs tors. theta energy: -27.467
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -545.692087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.692087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.123156 (E_RNA)
where:
Base-Base interactions energy: -376.010
where: short stacking energy: -144.547
Base-Backbone interact. energy: -0.416
local terms energy: -169.697112
where:
bonds (distance) C4'-P energy: -29.963
bonds (distance) P-C4' energy: -39.063
flat angles C4'-P-C4' energy: -40.513
flat angles P-C4'-P energy: -20.010
tors. eta vs tors. theta energy: -40.148
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -528.668361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.668361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.908850 (E_RNA)
where:
Base-Base interactions energy: -363.488
where: short stacking energy: -146.005
Base-Backbone interact. energy: -0.695
local terms energy: -164.725766
where:
bonds (distance) C4'-P energy: -26.713
bonds (distance) P-C4' energy: -36.272
flat angles C4'-P-C4' energy: -40.699
flat angles P-C4'-P energy: -14.630
tors. eta vs tors. theta energy: -46.413
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: 3
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -490.146918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.146918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.563147 (E_RNA)
where:
Base-Base interactions energy: -327.957
where: short stacking energy: -136.991
Base-Backbone interact. energy: 0.155
local terms energy: -162.761606
where:
bonds (distance) C4'-P energy: -31.363
bonds (distance) P-C4' energy: -27.936
flat angles C4'-P-C4' energy: -35.550
flat angles P-C4'-P energy: -28.643
tors. eta vs tors. theta energy: -39.270
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -509.024605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.024605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.553877 (E_RNA)
where:
Base-Base interactions energy: -355.912
where: short stacking energy: -129.735
Base-Backbone interact. energy: -0.630
local terms energy: -153.012016
where:
bonds (distance) C4'-P energy: -26.436
bonds (distance) P-C4' energy: -38.286
flat angles C4'-P-C4' energy: -33.429
flat angles P-C4'-P energy: -21.011
tors. eta vs tors. theta energy: -33.850
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: 5, replica: 6
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -467.359786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.359786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.881895 (E_RNA)
where:
Base-Base interactions energy: -314.408
where: short stacking energy: -133.144
Base-Backbone interact. energy: -0.529
local terms energy: -153.945063
where:
bonds (distance) C4'-P energy: -24.718
bonds (distance) P-C4' energy: -35.378
flat angles C4'-P-C4' energy: -36.680
flat angles P-C4'-P energy: -20.938
tors. eta vs tors. theta energy: -36.232
Dist. restrs. and SS energy: 1.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -458.362821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.362821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.582619 (E_RNA)
where:
Base-Base interactions energy: -315.987
where: short stacking energy: -116.758
Base-Backbone interact. energy: -0.597
local terms energy: -144.997700
where:
bonds (distance) C4'-P energy: -34.238
bonds (distance) P-C4' energy: -30.065
flat angles C4'-P-C4' energy: -28.536
flat angles P-C4'-P energy: -22.994
tors. eta vs tors. theta energy: -29.164
Dist. restrs. and SS energy: 3.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -469.619895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.619895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.191693 (E_RNA)
where:
Base-Base interactions energy: -320.434
where: short stacking energy: -121.492
Base-Backbone interact. energy: -0.632
local terms energy: -149.125834
where:
bonds (distance) C4'-P energy: -24.270
bonds (distance) P-C4' energy: -35.062
flat angles C4'-P-C4' energy: -31.646
flat angles P-C4'-P energy: -21.665
tors. eta vs tors. theta energy: -36.483
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: 9
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -429.665995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.665995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.447476 (E_RNA)
where:
Base-Base interactions energy: -297.537
where: short stacking energy: -114.022
Base-Backbone interact. energy: -0.330
local terms energy: -133.580759
where:
bonds (distance) C4'-P energy: -27.829
bonds (distance) P-C4' energy: -32.917
flat angles C4'-P-C4' energy: -20.470
flat angles P-C4'-P energy: -21.797
tors. eta vs tors. theta energy: -30.568
Dist. restrs. and SS energy: 1.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -417.521593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.521593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.643557 (E_RNA)
where:
Base-Base interactions energy: -295.574
where: short stacking energy: -115.427
Base-Backbone interact. energy: -0.508
local terms energy: -122.562044
where:
bonds (distance) C4'-P energy: -29.292
bonds (distance) P-C4' energy: -23.269
flat angles C4'-P-C4' energy: -30.024
flat angles P-C4'-P energy: -16.957
tors. eta vs tors. theta energy: -23.019
Dist. restrs. and SS energy: 1.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -372.475568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.475568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.407014 (E_RNA)
where:
Base-Base interactions energy: -258.933
where: short stacking energy: -91.685
Base-Backbone interact. energy: -0.713
local terms energy: -113.761133
where:
bonds (distance) C4'-P energy: -26.772
bonds (distance) P-C4' energy: -23.267
flat angles C4'-P-C4' energy: -24.015
flat angles P-C4'-P energy: -16.333
tors. eta vs tors. theta energy: -23.374
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: 7
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -556.032176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.032176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.776743 (E_RNA)
where:
Base-Base interactions energy: -395.946
where: short stacking energy: -145.964
Base-Backbone interact. energy: 0.047
local terms energy: -160.878013
where:
bonds (distance) C4'-P energy: -33.198
bonds (distance) P-C4' energy: -32.632
flat angles C4'-P-C4' energy: -38.989
flat angles P-C4'-P energy: -13.513
tors. eta vs tors. theta energy: -42.547
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -537.474065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.474065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.768672 (E_RNA)
where:
Base-Base interactions energy: -360.727
where: short stacking energy: -155.332
Base-Backbone interact. energy: -0.296
local terms energy: -176.745541
where:
bonds (distance) C4'-P energy: -33.829
bonds (distance) P-C4' energy: -31.709
flat angles C4'-P-C4' energy: -37.877
flat angles P-C4'-P energy: -26.005
tors. eta vs tors. theta energy: -47.325
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: 3
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -491.033539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.033539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.523978 (E_RNA)
where:
Base-Base interactions energy: -332.166
where: short stacking energy: -130.565
Base-Backbone interact. energy: -0.478
local terms energy: -158.879523
where:
bonds (distance) C4'-P energy: -33.911
bonds (distance) P-C4' energy: -29.836
flat angles C4'-P-C4' energy: -38.227
flat angles P-C4'-P energy: -19.464
tors. eta vs tors. theta energy: -37.441
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -489.534096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.534096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.532222 (E_RNA)
where:
Base-Base interactions energy: -330.878
where: short stacking energy: -131.655
Base-Backbone interact. energy: -0.985
local terms energy: -158.669207
where:
bonds (distance) C4'-P energy: -30.983
bonds (distance) P-C4' energy: -30.658
flat angles C4'-P-C4' energy: -34.592
flat angles P-C4'-P energy: -22.297
tors. eta vs tors. theta energy: -40.140
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: 5, replica: 5
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -509.029410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.029410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.105207 (E_RNA)
where:
Base-Base interactions energy: -360.494
where: short stacking energy: -137.827
Base-Backbone interact. energy: -0.752
local terms energy: -147.858738
where:
bonds (distance) C4'-P energy: -28.510
bonds (distance) P-C4' energy: -33.771
flat angles C4'-P-C4' energy: -31.330
flat angles P-C4'-P energy: -12.480
tors. eta vs tors. theta energy: -41.768
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -460.871464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.871464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.149039 (E_RNA)
where:
Base-Base interactions energy: -320.576
where: short stacking energy: -122.780
Base-Backbone interact. energy: 0.206
local terms energy: -140.778815
where:
bonds (distance) C4'-P energy: -32.368
bonds (distance) P-C4' energy: -28.429
flat angles C4'-P-C4' energy: -31.533
flat angles P-C4'-P energy: -17.915
tors. eta vs tors. theta energy: -30.535
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -458.660935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.660935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.471701 (E_RNA)
where:
Base-Base interactions energy: -318.167
where: short stacking energy: -112.646
Base-Backbone interact. energy: -0.547
local terms energy: -140.757504
where:
bonds (distance) C4'-P energy: -29.346
bonds (distance) P-C4' energy: -32.068
flat angles C4'-P-C4' energy: -35.314
flat angles P-C4'-P energy: -13.207
tors. eta vs tors. theta energy: -30.822
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: 4
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -433.041937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.041937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.547237 (E_RNA)
where:
Base-Base interactions energy: -296.252
where: short stacking energy: -117.878
Base-Backbone interact. energy: -0.566
local terms energy: -136.729363
where:
bonds (distance) C4'-P energy: -31.726
bonds (distance) P-C4' energy: -29.864
flat angles C4'-P-C4' energy: -28.095
flat angles P-C4'-P energy: -15.075
tors. eta vs tors. theta energy: -31.970
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -408.365506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.365506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.397390 (E_RNA)
where:
Base-Base interactions energy: -282.711
where: short stacking energy: -102.852
Base-Backbone interact. energy: -2.080
local terms energy: -124.606284
where:
bonds (distance) C4'-P energy: -13.581
bonds (distance) P-C4' energy: -35.519
flat angles C4'-P-C4' energy: -27.451
flat angles P-C4'-P energy: -20.914
tors. eta vs tors. theta energy: -27.141
Dist. restrs. and SS energy: 1.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -391.821955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.821955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.505894 (E_RNA)
where:
Base-Base interactions energy: -271.169
where: short stacking energy: -107.117
Base-Backbone interact. energy: -0.310
local terms energy: -121.027544
where:
bonds (distance) C4'-P energy: -28.555
bonds (distance) P-C4' energy: -21.100
flat angles C4'-P-C4' energy: -22.087
flat angles P-C4'-P energy: -25.652
tors. eta vs tors. theta energy: -23.634
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -551.885646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.885646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.765003 (E_RNA)
where:
Base-Base interactions energy: -394.310
where: short stacking energy: -147.376
Base-Backbone interact. energy: -0.929
local terms energy: -157.525623
where:
bonds (distance) C4'-P energy: -31.991
bonds (distance) P-C4' energy: -34.035
flat angles C4'-P-C4' energy: -35.223
flat angles P-C4'-P energy: -14.904
tors. eta vs tors. theta energy: -41.373
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: 2, replica: 2
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -524.050454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.050454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.315324 (E_RNA)
where:
Base-Base interactions energy: -360.333
where: short stacking energy: -145.248
Base-Backbone interact. energy: -0.635
local terms energy: -163.347266
where:
bonds (distance) C4'-P energy: -35.575
bonds (distance) P-C4' energy: -31.813
flat angles C4'-P-C4' energy: -37.063
flat angles P-C4'-P energy: -20.760
tors. eta vs tors. theta energy: -38.137
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -504.858357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.858357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.414762 (E_RNA)
where:
Base-Base interactions energy: -351.906
where: short stacking energy: -138.704
Base-Backbone interact. energy: 5.734
local terms energy: -159.242679
where:
bonds (distance) C4'-P energy: -30.702
bonds (distance) P-C4' energy: -33.180
flat angles C4'-P-C4' energy: -34.663
flat angles P-C4'-P energy: -22.097
tors. eta vs tors. theta energy: -38.600
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -495.821355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.821355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.128507 (E_RNA)
where:
Base-Base interactions energy: -344.203
where: short stacking energy: -135.733
Base-Backbone interact. energy: 5.236
local terms energy: -157.162241
where:
bonds (distance) C4'-P energy: -29.997
bonds (distance) P-C4' energy: -29.761
flat angles C4'-P-C4' energy: -34.204
flat angles P-C4'-P energy: -23.627
tors. eta vs tors. theta energy: -39.572
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: 5
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -508.014983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.014983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.772824 (E_RNA)
where:
Base-Base interactions energy: -348.360
where: short stacking energy: -138.348
Base-Backbone interact. energy: 0.169
local terms energy: -160.581466
where:
bonds (distance) C4'-P energy: -36.930
bonds (distance) P-C4' energy: -33.111
flat angles C4'-P-C4' energy: -30.524
flat angles P-C4'-P energy: -19.602
tors. eta vs tors. theta energy: -40.413
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: 1
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -462.267138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.267138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.526387 (E_RNA)
where:
Base-Base interactions energy: -322.653
where: short stacking energy: -133.742
Base-Backbone interact. energy: -1.236
local terms energy: -138.637638
where:
bonds (distance) C4'-P energy: -26.403
bonds (distance) P-C4' energy: -36.662
flat angles C4'-P-C4' energy: -26.926
flat angles P-C4'-P energy: -19.404
tors. eta vs tors. theta energy: -29.243
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -452.076629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.076629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.330479 (E_RNA)
where:
Base-Base interactions energy: -307.219
where: short stacking energy: -128.427
Base-Backbone interact. energy: 3.753
local terms energy: -148.864538
where:
bonds (distance) C4'-P energy: -35.683
bonds (distance) P-C4' energy: -29.725
flat angles C4'-P-C4' energy: -34.060
flat angles P-C4'-P energy: -20.899
tors. eta vs tors. theta energy: -28.497
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -443.337042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.337042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.535995 (E_RNA)
where:
Base-Base interactions energy: -311.038
where: short stacking energy: -111.165
Base-Backbone interact. energy: -0.899
local terms energy: -131.598492
where:
bonds (distance) C4'-P energy: -28.969
bonds (distance) P-C4' energy: -25.331
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -15.956
tors. eta vs tors. theta energy: -30.505
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -407.961825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.961825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.265249 (E_RNA)
where:
Base-Base interactions energy: -286.647
where: short stacking energy: -114.549
Base-Backbone interact. energy: -0.581
local terms energy: -121.037870
where:
bonds (distance) C4'-P energy: -24.805
bonds (distance) P-C4' energy: -30.579
flat angles C4'-P-C4' energy: -24.998
flat angles P-C4'-P energy: -12.620
tors. eta vs tors. theta energy: -28.036
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: 9
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -389.887641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.887641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.589716 (E_RNA)
where:
Base-Base interactions energy: -268.118
where: short stacking energy: -96.708
Base-Backbone interact. energy: 1.491
local terms energy: -123.962616
where:
bonds (distance) C4'-P energy: -27.354
bonds (distance) P-C4' energy: -23.726
flat angles C4'-P-C4' energy: -34.486
flat angles P-C4'-P energy: -20.773
tors. eta vs tors. theta energy: -17.623
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: 7
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -556.474404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.474404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.892327 (E_RNA)
where:
Base-Base interactions energy: -393.499
where: short stacking energy: -148.495
Base-Backbone interact. energy: -1.788
local terms energy: -161.605807
where:
bonds (distance) C4'-P energy: -34.919
bonds (distance) P-C4' energy: -38.541
flat angles C4'-P-C4' energy: -30.599
flat angles P-C4'-P energy: -18.140
tors. eta vs tors. theta energy: -39.406
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -525.168871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.168871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.059904 (E_RNA)
where:
Base-Base interactions energy: -347.516
where: short stacking energy: -149.175
Base-Backbone interact. energy: -0.932
local terms energy: -177.611302
where:
bonds (distance) C4'-P energy: -35.543
bonds (distance) P-C4' energy: -33.159
flat angles C4'-P-C4' energy: -37.590
flat angles P-C4'-P energy: -26.688
tors. eta vs tors. theta energy: -44.631
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -508.596971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.596971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.806252 (E_RNA)
where:
Base-Base interactions energy: -342.586
where: short stacking energy: -133.869
Base-Backbone interact. energy: 0.581
local terms energy: -166.800555
where:
bonds (distance) C4'-P energy: -34.239
bonds (distance) P-C4' energy: -37.282
flat angles C4'-P-C4' energy: -33.330
flat angles P-C4'-P energy: -20.718
tors. eta vs tors. theta energy: -41.232
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -515.977247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.977247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.168348 (E_RNA)
where:
Base-Base interactions energy: -364.673
where: short stacking energy: -135.696
Base-Backbone interact. energy: 2.551
local terms energy: -154.046359
where:
bonds (distance) C4'-P energy: -31.429
bonds (distance) P-C4' energy: -31.611
flat angles C4'-P-C4' energy: -27.953
flat angles P-C4'-P energy: -21.826
tors. eta vs tors. theta energy: -41.227
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: 339
Temperature: 1.100000
Total energy: -473.905850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.905850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.661544 (E_RNA)
where:
Base-Base interactions energy: -309.939
where: short stacking energy: -133.268
Base-Backbone interact. energy: -0.539
local terms energy: -164.183706
where:
bonds (distance) C4'-P energy: -31.753
bonds (distance) P-C4' energy: -31.202
flat angles C4'-P-C4' energy: -37.471
flat angles P-C4'-P energy: -23.215
tors. eta vs tors. theta energy: -40.542
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -441.050855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.050855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.601374 (E_RNA)
where:
Base-Base interactions energy: -296.423
where: short stacking energy: -123.573
Base-Backbone interact. energy: -1.287
local terms energy: -143.891115
where:
bonds (distance) C4'-P energy: -23.130
bonds (distance) P-C4' energy: -31.120
flat angles C4'-P-C4' energy: -33.487
flat angles P-C4'-P energy: -21.963
tors. eta vs tors. theta energy: -34.190
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -429.605446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.605446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.191178 (E_RNA)
where:
Base-Base interactions energy: -292.209
where: short stacking energy: -119.738
Base-Backbone interact. energy: -0.137
local terms energy: -137.845899
where:
bonds (distance) C4'-P energy: -27.621
bonds (distance) P-C4' energy: -32.603
flat angles C4'-P-C4' energy: -31.453
flat angles P-C4'-P energy: -19.075
tors. eta vs tors. theta energy: -27.093
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -449.105740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.105740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.249103 (E_RNA)
where:
Base-Base interactions energy: -315.298
where: short stacking energy: -120.514
Base-Backbone interact. energy: 1.700
local terms energy: -135.651506
where:
bonds (distance) C4'-P energy: -25.124
bonds (distance) P-C4' energy: -29.890
flat angles C4'-P-C4' energy: -34.087
flat angles P-C4'-P energy: -17.032
tors. eta vs tors. theta energy: -29.519
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: 8
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -425.479124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.479124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.871290 (E_RNA)
where:
Base-Base interactions energy: -301.221
where: short stacking energy: -122.126
Base-Backbone interact. energy: -0.162
local terms energy: -124.488929
where:
bonds (distance) C4'-P energy: -30.961
bonds (distance) P-C4' energy: -24.851
flat angles C4'-P-C4' energy: -26.551
flat angles P-C4'-P energy: -12.101
tors. eta vs tors. theta energy: -30.024
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -402.314527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.314527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.098622 (E_RNA)
where:
Base-Base interactions energy: -291.877
where: short stacking energy: -110.456
Base-Backbone interact. energy: 0.980
local terms energy: -112.201923
where:
bonds (distance) C4'-P energy: -22.833
bonds (distance) P-C4' energy: -25.015
flat angles C4'-P-C4' energy: -26.212
flat angles P-C4'-P energy: -14.571
tors. eta vs tors. theta energy: -23.571
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -543.680539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.680539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.009600 (E_RNA)
where:
Base-Base interactions energy: -371.669
where: short stacking energy: -149.883
Base-Backbone interact. energy: -0.112
local terms energy: -172.228505
where:
bonds (distance) C4'-P energy: -30.635
bonds (distance) P-C4' energy: -34.334
flat angles C4'-P-C4' energy: -37.794
flat angles P-C4'-P energy: -21.450
tors. eta vs tors. theta energy: -48.016
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -543.693021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.693021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.303134 (E_RNA)
where:
Base-Base interactions energy: -382.853
where: short stacking energy: -147.150
Base-Backbone interact. energy: -0.430
local terms energy: -161.019716
where:
bonds (distance) C4'-P energy: -27.349
bonds (distance) P-C4' energy: -33.361
flat angles C4'-P-C4' energy: -36.239
flat angles P-C4'-P energy: -20.139
tors. eta vs tors. theta energy: -43.931
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -525.374265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.374265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.016536 (E_RNA)
where:
Base-Base interactions energy: -370.869
where: short stacking energy: -146.916
Base-Backbone interact. energy: 0.562
local terms energy: -155.709438
where:
bonds (distance) C4'-P energy: -28.811
bonds (distance) P-C4' energy: -31.843
flat angles C4'-P-C4' energy: -34.906
flat angles P-C4'-P energy: -15.523
tors. eta vs tors. theta energy: -44.628
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -496.517985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.517985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.359199 (E_RNA)
where:
Base-Base interactions energy: -336.360
where: short stacking energy: -144.969
Base-Backbone interact. energy: 1.419
local terms energy: -162.418314
where:
bonds (distance) C4'-P energy: -35.841
bonds (distance) P-C4' energy: -32.959
flat angles C4'-P-C4' energy: -28.807
flat angles P-C4'-P energy: -21.776
tors. eta vs tors. theta energy: -43.035
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: 1
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -472.927696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.927696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.501507 (E_RNA)
where:
Base-Base interactions energy: -321.160
where: short stacking energy: -123.339
Base-Backbone interact. energy: -0.340
local terms energy: -152.001790
where:
bonds (distance) C4'-P energy: -27.053
bonds (distance) P-C4' energy: -29.679
flat angles C4'-P-C4' energy: -33.666
flat angles P-C4'-P energy: -24.489
tors. eta vs tors. theta energy: -37.114
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: 6
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -467.237481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.237481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.407985 (E_RNA)
where:
Base-Base interactions energy: -320.468
where: short stacking energy: -133.174
Base-Backbone interact. energy: -0.409
local terms energy: -147.530376
where:
bonds (distance) C4'-P energy: -29.429
bonds (distance) P-C4' energy: -32.659
flat angles C4'-P-C4' energy: -35.155
flat angles P-C4'-P energy: -16.618
tors. eta vs tors. theta energy: -33.670
Dist. restrs. and SS energy: 1.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -439.164091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.164091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.712615 (E_RNA)
where:
Base-Base interactions energy: -296.619
where: short stacking energy: -108.263
Base-Backbone interact. energy: 3.387
local terms energy: -146.480496
where:
bonds (distance) C4'-P energy: -27.942
bonds (distance) P-C4' energy: -33.549
flat angles C4'-P-C4' energy: -33.119
flat angles P-C4'-P energy: -17.119
tors. eta vs tors. theta energy: -34.751
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: 8, replica: 4
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -413.139269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.139269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.682140 (E_RNA)
where:
Base-Base interactions energy: -290.178
where: short stacking energy: -111.788
Base-Backbone interact. energy: 1.517
local terms energy: -125.021366
where:
bonds (distance) C4'-P energy: -28.704
bonds (distance) P-C4' energy: -20.136
flat angles C4'-P-C4' energy: -35.162
flat angles P-C4'-P energy: -16.605
tors. eta vs tors. theta energy: -24.414
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -429.508060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.508060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.846675 (E_RNA)
where:
Base-Base interactions energy: -293.355
where: short stacking energy: -112.708
Base-Backbone interact. energy: -0.474
local terms energy: -136.017845
where:
bonds (distance) C4'-P energy: -23.819
bonds (distance) P-C4' energy: -27.132
flat angles C4'-P-C4' energy: -30.641
flat angles P-C4'-P energy: -20.360
tors. eta vs tors. theta energy: -34.066
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: 10, replica: 8
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -404.308285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.308285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.137149 (E_RNA)
where:
Base-Base interactions energy: -286.556
where: short stacking energy: -117.933
Base-Backbone interact. energy: -0.898
local terms energy: -117.683432
where:
bonds (distance) C4'-P energy: -22.414
bonds (distance) P-C4' energy: -22.233
flat angles C4'-P-C4' energy: -30.647
flat angles P-C4'-P energy: -12.022
tors. eta vs tors. theta energy: -30.368
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: 2
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -544.426732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.426732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.039488 (E_RNA)
where:
Base-Base interactions energy: -370.047
where: short stacking energy: -149.483
Base-Backbone interact. energy: 0.772
local terms energy: -175.764658
where:
bonds (distance) C4'-P energy: -36.669
bonds (distance) P-C4' energy: -38.551
flat angles C4'-P-C4' energy: -33.915
flat angles P-C4'-P energy: -24.190
tors. eta vs tors. theta energy: -42.440
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -546.464661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.464661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.416673 (E_RNA)
where:
Base-Base interactions energy: -380.870
where: short stacking energy: -148.783
Base-Backbone interact. energy: -1.434
local terms energy: -165.113058
where:
bonds (distance) C4'-P energy: -34.025
bonds (distance) P-C4' energy: -33.436
flat angles C4'-P-C4' energy: -32.000
flat angles P-C4'-P energy: -25.951
tors. eta vs tors. theta energy: -39.700
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: 3, replica: 5
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -535.963573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.963573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.586535 (E_RNA)
where:
Base-Base interactions energy: -380.001
where: short stacking energy: -148.566
Base-Backbone interact. energy: 1.637
local terms energy: -158.221976
where:
bonds (distance) C4'-P energy: -34.384
bonds (distance) P-C4' energy: -30.650
flat angles C4'-P-C4' energy: -31.083
flat angles P-C4'-P energy: -21.090
tors. eta vs tors. theta energy: -41.015
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -486.623266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.623266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.985461 (E_RNA)
where:
Base-Base interactions energy: -328.746
where: short stacking energy: -143.381
Base-Backbone interact. energy: -1.166
local terms energy: -157.074138
where:
bonds (distance) C4'-P energy: -30.469
bonds (distance) P-C4' energy: -35.599
flat angles C4'-P-C4' energy: -33.049
flat angles P-C4'-P energy: -20.232
tors. eta vs tors. theta energy: -37.724
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: 1
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -485.737424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.737424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.025097 (E_RNA)
where:
Base-Base interactions energy: -338.695
where: short stacking energy: -130.943
Base-Backbone interact. energy: -1.473
local terms energy: -145.856775
where:
bonds (distance) C4'-P energy: -33.951
bonds (distance) P-C4' energy: -23.680
flat angles C4'-P-C4' energy: -33.506
flat angles P-C4'-P energy: -22.268
tors. eta vs tors. theta energy: -32.451
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: 6
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -483.177943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.177943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.568169 (E_RNA)
where:
Base-Base interactions energy: -320.904
where: short stacking energy: -120.681
Base-Backbone interact. energy: 0.721
local terms energy: -163.385110
where:
bonds (distance) C4'-P energy: -34.016
bonds (distance) P-C4' energy: -36.866
flat angles C4'-P-C4' energy: -37.985
flat angles P-C4'-P energy: -18.622
tors. eta vs tors. theta energy: -35.896
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -428.777824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.777824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.080049 (E_RNA)
where:
Base-Base interactions energy: -283.563
where: short stacking energy: -116.589
Base-Backbone interact. energy: -0.085
local terms energy: -146.432160
where:
bonds (distance) C4'-P energy: -33.435
bonds (distance) P-C4' energy: -29.628
flat angles C4'-P-C4' energy: -33.516
flat angles P-C4'-P energy: -22.086
tors. eta vs tors. theta energy: -27.767
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: 8, replica: 9
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -432.299330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.299330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.996252 (E_RNA)
where:
Base-Base interactions energy: -318.409
where: short stacking energy: -124.798
Base-Backbone interact. energy: 0.843
local terms energy: -115.430369
where:
bonds (distance) C4'-P energy: -28.882
bonds (distance) P-C4' energy: -15.445
flat angles C4'-P-C4' energy: -33.437
flat angles P-C4'-P energy: -11.853
tors. eta vs tors. theta energy: -25.814
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: 9, replica: 4
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -416.211402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.211402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.772863 (E_RNA)
where:
Base-Base interactions energy: -289.244
where: short stacking energy: -124.181
Base-Backbone interact. energy: -0.025
local terms energy: -127.504018
where:
bonds (distance) C4'-P energy: -31.221
bonds (distance) P-C4' energy: -28.276
flat angles C4'-P-C4' energy: -23.645
flat angles P-C4'-P energy: -10.989
tors. eta vs tors. theta energy: -33.373
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: 10, replica: 8
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -425.169317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.169317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.693893 (E_RNA)
where:
Base-Base interactions energy: -298.593
where: short stacking energy: -113.206
Base-Backbone interact. energy: 1.222
local terms energy: -128.322522
where:
bonds (distance) C4'-P energy: -22.446
bonds (distance) P-C4' energy: -30.356
flat angles C4'-P-C4' energy: -32.109
flat angles P-C4'-P energy: -12.206
tors. eta vs tors. theta energy: -31.206
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: 1, replica: 2
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -543.312597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.312597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.793698 (E_RNA)
where:
Base-Base interactions energy: -385.334
where: short stacking energy: -155.102
Base-Backbone interact. energy: -0.713
local terms energy: -157.746628
where:
bonds (distance) C4'-P energy: -29.483
bonds (distance) P-C4' energy: -31.035
flat angles C4'-P-C4' energy: -34.017
flat angles P-C4'-P energy: -17.547
tors. eta vs tors. theta energy: -45.664
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -546.689030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.689030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.243754 (E_RNA)
where:
Base-Base interactions energy: -388.993
where: short stacking energy: -143.654
Base-Backbone interact. energy: 0.558
local terms energy: -159.809476
where:
bonds (distance) C4'-P energy: -36.181
bonds (distance) P-C4' energy: -36.256
flat angles C4'-P-C4' energy: -31.345
flat angles P-C4'-P energy: -20.296
tors. eta vs tors. theta energy: -35.731
Dist. restrs. and SS energy: 1.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -524.231808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.231808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.839881 (E_RNA)
where:
Base-Base interactions energy: -369.166
where: short stacking energy: -145.436
Base-Backbone interact. energy: -1.219
local terms energy: -154.454804
where:
bonds (distance) C4'-P energy: -30.903
bonds (distance) P-C4' energy: -30.819
flat angles C4'-P-C4' energy: -37.367
flat angles P-C4'-P energy: -19.074
tors. eta vs tors. theta energy: -36.292
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: 342
Temperature: 1.050000
Total energy: -486.467193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.467193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.939306 (E_RNA)
where:
Base-Base interactions energy: -341.601
where: short stacking energy: -126.540
Base-Backbone interact. energy: -0.221
local terms energy: -145.117071
where:
bonds (distance) C4'-P energy: -25.808
bonds (distance) P-C4' energy: -34.646
flat angles C4'-P-C4' energy: -27.761
flat angles P-C4'-P energy: -18.847
tors. eta vs tors. theta energy: -38.055
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -470.959575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.959575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.751028 (E_RNA)
where:
Base-Base interactions energy: -323.062
where: short stacking energy: -122.273
Base-Backbone interact. energy: -1.405
local terms energy: -147.284230
where:
bonds (distance) C4'-P energy: -22.126
bonds (distance) P-C4' energy: -32.191
flat angles C4'-P-C4' energy: -34.853
flat angles P-C4'-P energy: -20.848
tors. eta vs tors. theta energy: -37.267
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -467.384885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.384885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.099787 (E_RNA)
where:
Base-Base interactions energy: -323.779
where: short stacking energy: -144.507
Base-Backbone interact. energy: -0.772
local terms energy: -143.548851
where:
bonds (distance) C4'-P energy: -26.573
bonds (distance) P-C4' energy: -25.526
flat angles C4'-P-C4' energy: -30.971
flat angles P-C4'-P energy: -20.933
tors. eta vs tors. theta energy: -39.547
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: 9
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -449.935961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.935961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.815831 (E_RNA)
where:
Base-Base interactions energy: -294.589
where: short stacking energy: -125.891
Base-Backbone interact. energy: 0.498
local terms energy: -158.725122
where:
bonds (distance) C4'-P energy: -32.194
bonds (distance) P-C4' energy: -28.920
flat angles C4'-P-C4' energy: -38.747
flat angles P-C4'-P energy: -23.489
tors. eta vs tors. theta energy: -35.375
Dist. restrs. and SS energy: 2.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -429.206236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.206236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.511107 (E_RNA)
where:
Base-Base interactions energy: -292.259
where: short stacking energy: -121.353
Base-Backbone interact. energy: -0.810
local terms energy: -136.442406
where:
bonds (distance) C4'-P energy: -29.343
bonds (distance) P-C4' energy: -34.102
flat angles C4'-P-C4' energy: -29.580
flat angles P-C4'-P energy: -17.123
tors. eta vs tors. theta energy: -26.295
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: 9, replica: 8
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -421.337627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.337627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.878670 (E_RNA)
where:
Base-Base interactions energy: -272.324
where: short stacking energy: -106.390
Base-Backbone interact. energy: -0.707
local terms energy: -148.848150
where:
bonds (distance) C4'-P energy: -34.302
bonds (distance) P-C4' energy: -32.636
flat angles C4'-P-C4' energy: -32.298
flat angles P-C4'-P energy: -21.994
tors. eta vs tors. theta energy: -27.618
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: 4
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -404.806573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.806573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.251378 (E_RNA)
where:
Base-Base interactions energy: -280.883
where: short stacking energy: -102.687
Base-Backbone interact. energy: 3.211
local terms energy: -127.579381
where:
bonds (distance) C4'-P energy: -25.929
bonds (distance) P-C4' energy: -31.266
flat angles C4'-P-C4' energy: -36.147
flat angles P-C4'-P energy: -13.458
tors. eta vs tors. theta energy: -20.780
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -535.552336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.552336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.376140 (E_RNA)
where:
Base-Base interactions energy: -361.191
where: short stacking energy: -152.774
Base-Backbone interact. energy: -0.719
local terms energy: -174.466333
where:
bonds (distance) C4'-P energy: -32.287
bonds (distance) P-C4' energy: -32.070
flat angles C4'-P-C4' energy: -40.031
flat angles P-C4'-P energy: -25.566
tors. eta vs tors. theta energy: -44.512
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: 7
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -549.977978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.977978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.268173 (E_RNA)
where:
Base-Base interactions energy: -387.933
where: short stacking energy: -142.784
Base-Backbone interact. energy: -0.449
local terms energy: -161.886132
where:
bonds (distance) C4'-P energy: -33.184
bonds (distance) P-C4' energy: -32.695
flat angles C4'-P-C4' energy: -36.045
flat angles P-C4'-P energy: -22.732
tors. eta vs tors. theta energy: -37.231
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: 5
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -538.159597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.159597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.266044 (E_RNA)
where:
Base-Base interactions energy: -368.563
where: short stacking energy: -138.037
Base-Backbone interact. energy: -1.703
local terms energy: -168.000438
where:
bonds (distance) C4'-P energy: -36.593
bonds (distance) P-C4' energy: -31.068
flat angles C4'-P-C4' energy: -31.798
flat angles P-C4'-P energy: -27.360
tors. eta vs tors. theta energy: -41.180
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: 6
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -474.547365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.547365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.060509 (E_RNA)
where:
Base-Base interactions energy: -332.590
where: short stacking energy: -113.896
Base-Backbone interact. energy: -0.331
local terms energy: -142.139130
where:
bonds (distance) C4'-P energy: -31.927
bonds (distance) P-C4' energy: -32.157
flat angles C4'-P-C4' energy: -29.043
flat angles P-C4'-P energy: -21.756
tors. eta vs tors. theta energy: -27.256
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -480.400505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.400505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.855556 (E_RNA)
where:
Base-Base interactions energy: -318.288
where: short stacking energy: -141.700
Base-Backbone interact. energy: -0.325
local terms energy: -162.242468
where:
bonds (distance) C4'-P energy: -32.066
bonds (distance) P-C4' energy: -25.488
flat angles C4'-P-C4' energy: -38.781
flat angles P-C4'-P energy: -21.549
tors. eta vs tors. theta energy: -44.359
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: 1
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -451.865461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.865461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.018672 (E_RNA)
where:
Base-Base interactions energy: -315.685
where: short stacking energy: -128.921
Base-Backbone interact. energy: -0.715
local terms energy: -135.618788
where:
bonds (distance) C4'-P energy: -23.031
bonds (distance) P-C4' energy: -25.545
flat angles C4'-P-C4' energy: -29.992
flat angles P-C4'-P energy: -22.209
tors. eta vs tors. theta energy: -34.840
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -425.368643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.368643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.072053 (E_RNA)
where:
Base-Base interactions energy: -288.430
where: short stacking energy: -103.800
Base-Backbone interact. energy: 2.787
local terms energy: -140.429105
where:
bonds (distance) C4'-P energy: -26.935
bonds (distance) P-C4' energy: -37.568
flat angles C4'-P-C4' energy: -28.838
flat angles P-C4'-P energy: -21.137
tors. eta vs tors. theta energy: -25.950
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -431.757576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.757576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.299544 (E_RNA)
where:
Base-Base interactions energy: -298.697
where: short stacking energy: -116.832
Base-Backbone interact. energy: -0.366
local terms energy: -133.236372
where:
bonds (distance) C4'-P energy: -23.719
bonds (distance) P-C4' energy: -29.333
flat angles C4'-P-C4' energy: -30.889
flat angles P-C4'-P energy: -17.531
tors. eta vs tors. theta energy: -31.763
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -401.746570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.746570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.283254 (E_RNA)
where:
Base-Base interactions energy: -275.133
where: short stacking energy: -105.636
Base-Backbone interact. energy: 3.139
local terms energy: -130.289345
where:
bonds (distance) C4'-P energy: -26.972
bonds (distance) P-C4' energy: -30.159
flat angles C4'-P-C4' energy: -30.274
flat angles P-C4'-P energy: -19.522
tors. eta vs tors. theta energy: -23.362
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -403.091498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.091498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.228706 (E_RNA)
where:
Base-Base interactions energy: -251.881
where: short stacking energy: -92.033
Base-Backbone interact. energy: -2.101
local terms energy: -150.246822
where:
bonds (distance) C4'-P energy: -28.976
bonds (distance) P-C4' energy: -34.206
flat angles C4'-P-C4' energy: -34.975
flat angles P-C4'-P energy: -23.573
tors. eta vs tors. theta energy: -28.516
Dist. restrs. and SS energy: 1.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -555.464832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.464832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.909995 (E_RNA)
where:
Base-Base interactions energy: -381.526
where: short stacking energy: -151.704
Base-Backbone interact. energy: -0.860
local terms energy: -173.524482
where:
bonds (distance) C4'-P energy: -35.094
bonds (distance) P-C4' energy: -36.824
flat angles C4'-P-C4' energy: -35.705
flat angles P-C4'-P energy: -23.619
tors. eta vs tors. theta energy: -42.282
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: 344
Temperature: 0.950000
Total energy: -542.992862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.992862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.215282 (E_RNA)
where:
Base-Base interactions energy: -370.783
where: short stacking energy: -149.927
Base-Backbone interact. energy: -0.346
local terms energy: -172.086457
where:
bonds (distance) C4'-P energy: -28.713
bonds (distance) P-C4' energy: -34.929
flat angles C4'-P-C4' energy: -35.194
flat angles P-C4'-P energy: -28.281
tors. eta vs tors. theta energy: -44.969
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -493.688061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.688061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.133260 (E_RNA)
where:
Base-Base interactions energy: -340.612
where: short stacking energy: -146.508
Base-Backbone interact. energy: -0.739
local terms energy: -153.782203
where:
bonds (distance) C4'-P energy: -36.355
bonds (distance) P-C4' energy: -31.885
flat angles C4'-P-C4' energy: -27.808
flat angles P-C4'-P energy: -21.686
tors. eta vs tors. theta energy: -36.048
Dist. restrs. and SS energy: 1.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -496.367893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.367893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.092176 (E_RNA)
where:
Base-Base interactions energy: -340.311
where: short stacking energy: -134.594
Base-Backbone interact. energy: -0.172
local terms energy: -156.609526
where:
bonds (distance) C4'-P energy: -28.220
bonds (distance) P-C4' energy: -32.745
flat angles C4'-P-C4' energy: -30.787
flat angles P-C4'-P energy: -16.808
tors. eta vs tors. theta energy: -48.050
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: 3
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -473.340448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.340448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.056414 (E_RNA)
where:
Base-Base interactions energy: -317.877
where: short stacking energy: -136.131
Base-Backbone interact. energy: -0.273
local terms energy: -155.906710
where:
bonds (distance) C4'-P energy: -32.806
bonds (distance) P-C4' energy: -33.693
flat angles C4'-P-C4' energy: -32.499
flat angles P-C4'-P energy: -18.951
tors. eta vs tors. theta energy: -37.958
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: 1
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -465.200455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.200455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.310207 (E_RNA)
where:
Base-Base interactions energy: -315.825
where: short stacking energy: -121.055
Base-Backbone interact. energy: -0.430
local terms energy: -149.055513
where:
bonds (distance) C4'-P energy: -31.507
bonds (distance) P-C4' energy: -34.267
flat angles C4'-P-C4' energy: -31.799
flat angles P-C4'-P energy: -19.655
tors. eta vs tors. theta energy: -31.827
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -433.168965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.168965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.720324 (E_RNA)
where:
Base-Base interactions energy: -307.135
where: short stacking energy: -120.893
Base-Backbone interact. energy: -0.875
local terms energy: -125.710246
where:
bonds (distance) C4'-P energy: -32.412
bonds (distance) P-C4' energy: -26.139
flat angles C4'-P-C4' energy: -22.088
flat angles P-C4'-P energy: -10.805
tors. eta vs tors. theta energy: -34.267
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: 8
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -435.404885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.404885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.836093 (E_RNA)
where:
Base-Base interactions energy: -298.734
where: short stacking energy: -121.484
Base-Backbone interact. energy: -0.739
local terms energy: -136.362820
where:
bonds (distance) C4'-P energy: -15.434
bonds (distance) P-C4' energy: -30.368
flat angles C4'-P-C4' energy: -30.186
flat angles P-C4'-P energy: -24.992
tors. eta vs tors. theta energy: -35.383
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: 344
Temperature: 1.300000
Total energy: -420.423715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.423715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.752430 (E_RNA)
where:
Base-Base interactions energy: -300.716
where: short stacking energy: -113.670
Base-Backbone interact. energy: 1.355
local terms energy: -121.391231
where:
bonds (distance) C4'-P energy: -29.419
bonds (distance) P-C4' energy: -15.150
flat angles C4'-P-C4' energy: -30.884
flat angles P-C4'-P energy: -13.446
tors. eta vs tors. theta energy: -32.492
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -407.943358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.943358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.238352 (E_RNA)
where:
Base-Base interactions energy: -284.500
where: short stacking energy: -116.580
Base-Backbone interact. energy: -1.091
local terms energy: -122.647033
where:
bonds (distance) C4'-P energy: -25.421
bonds (distance) P-C4' energy: -17.822
flat angles C4'-P-C4' energy: -27.610
flat angles P-C4'-P energy: -21.593
tors. eta vs tors. theta energy: -30.201
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: 1, replica: 7
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -555.235699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.235699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.625834 (E_RNA)
where:
Base-Base interactions energy: -391.002
where: short stacking energy: -157.298
Base-Backbone interact. energy: 1.438
local terms energy: -166.061307
where:
bonds (distance) C4'-P energy: -30.273
bonds (distance) P-C4' energy: -29.790
flat angles C4'-P-C4' energy: -38.252
flat angles P-C4'-P energy: -25.826
tors. eta vs tors. theta energy: -41.920
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: 2, replica: 2
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -537.139384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.139384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.913655 (E_RNA)
where:
Base-Base interactions energy: -370.107
where: short stacking energy: -152.866
Base-Backbone interact. energy: -0.455
local terms energy: -167.352170
where:
bonds (distance) C4'-P energy: -32.427
bonds (distance) P-C4' energy: -29.593
flat angles C4'-P-C4' energy: -32.378
flat angles P-C4'-P energy: -27.560
tors. eta vs tors. theta energy: -45.395
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -508.573099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.573099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.574907 (E_RNA)
where:
Base-Base interactions energy: -346.329
where: short stacking energy: -142.936
Base-Backbone interact. energy: 0.793
local terms energy: -164.038964
where:
bonds (distance) C4'-P energy: -31.978
bonds (distance) P-C4' energy: -32.487
flat angles C4'-P-C4' energy: -33.961
flat angles P-C4'-P energy: -27.518
tors. eta vs tors. theta energy: -38.094
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: 4, replica: 5
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -500.665586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.665586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.918636 (E_RNA)
where:
Base-Base interactions energy: -335.888
where: short stacking energy: -127.815
Base-Backbone interact. energy: 0.112
local terms energy: -165.142120
where:
bonds (distance) C4'-P energy: -28.520
bonds (distance) P-C4' energy: -37.556
flat angles C4'-P-C4' energy: -40.297
flat angles P-C4'-P energy: -22.815
tors. eta vs tors. theta energy: -35.953
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: 3
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -467.598113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.598113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.184815 (E_RNA)
where:
Base-Base interactions energy: -333.675
where: short stacking energy: -119.517
Base-Backbone interact. energy: 1.647
local terms energy: -136.156708
where:
bonds (distance) C4'-P energy: -27.661
bonds (distance) P-C4' energy: -30.830
flat angles C4'-P-C4' energy: -28.199
flat angles P-C4'-P energy: -21.958
tors. eta vs tors. theta energy: -27.509
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: 6, replica: 9
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -474.820021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.820021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.858965 (E_RNA)
where:
Base-Base interactions energy: -327.232
where: short stacking energy: -136.742
Base-Backbone interact. energy: -0.742
local terms energy: -146.884222
where:
bonds (distance) C4'-P energy: -34.307
bonds (distance) P-C4' energy: -33.272
flat angles C4'-P-C4' energy: -26.114
flat angles P-C4'-P energy: -20.389
tors. eta vs tors. theta energy: -32.802
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -432.174132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.174132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.462330 (E_RNA)
where:
Base-Base interactions energy: -304.425
where: short stacking energy: -123.934
Base-Backbone interact. energy: -0.481
local terms energy: -127.556427
where:
bonds (distance) C4'-P energy: -25.513
bonds (distance) P-C4' energy: -29.282
flat angles C4'-P-C4' energy: -26.004
flat angles P-C4'-P energy: -20.456
tors. eta vs tors. theta energy: -26.303
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: 8
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -460.552455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.552455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.040410 (E_RNA)
where:
Base-Base interactions energy: -326.406
where: short stacking energy: -120.688
Base-Backbone interact. energy: -1.292
local terms energy: -133.341682
where:
bonds (distance) C4'-P energy: -28.641
bonds (distance) P-C4' energy: -20.759
flat angles C4'-P-C4' energy: -32.774
flat angles P-C4'-P energy: -14.713
tors. eta vs tors. theta energy: -36.455
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: 10
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -407.470268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.470268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.757846 (E_RNA)
where:
Base-Base interactions energy: -287.453
where: short stacking energy: -113.264
Base-Backbone interact. energy: 1.697
local terms energy: -122.001451
where:
bonds (distance) C4'-P energy: -19.492
bonds (distance) P-C4' energy: -26.675
flat angles C4'-P-C4' energy: -31.362
flat angles P-C4'-P energy: -16.308
tors. eta vs tors. theta energy: -28.165
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: 4
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -411.734767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.734767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.628458 (E_RNA)
where:
Base-Base interactions energy: -291.905
where: short stacking energy: -117.058
Base-Backbone interact. energy: -0.386
local terms energy: -120.336932
where:
bonds (distance) C4'-P energy: -23.514
bonds (distance) P-C4' energy: -21.593
flat angles C4'-P-C4' energy: -30.417
flat angles P-C4'-P energy: -18.646
tors. eta vs tors. theta energy: -26.166
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -554.267773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.267773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.750854 (E_RNA)
where:
Base-Base interactions energy: -387.662
where: short stacking energy: -142.749
Base-Backbone interact. energy: -0.075
local terms energy: -167.013506
where:
bonds (distance) C4'-P energy: -28.161
bonds (distance) P-C4' energy: -38.886
flat angles C4'-P-C4' energy: -36.473
flat angles P-C4'-P energy: -22.975
tors. eta vs tors. theta energy: -40.519
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: 346
Temperature: 0.950000
Total energy: -530.983585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.983585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.394659 (E_RNA)
where:
Base-Base interactions energy: -370.372
where: short stacking energy: -140.731
Base-Backbone interact. energy: 0.219
local terms energy: -162.241351
where:
bonds (distance) C4'-P energy: -34.261
bonds (distance) P-C4' energy: -28.608
flat angles C4'-P-C4' energy: -35.504
flat angles P-C4'-P energy: -20.211
tors. eta vs tors. theta energy: -43.657
Dist. restrs. and SS energy: 1.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -506.440353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.440353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.993108 (E_RNA)
where:
Base-Base interactions energy: -345.664
where: short stacking energy: -140.194
Base-Backbone interact. energy: -0.892
local terms energy: -160.437050
where:
bonds (distance) C4'-P energy: -37.910
bonds (distance) P-C4' energy: -33.359
flat angles C4'-P-C4' energy: -31.304
flat angles P-C4'-P energy: -16.958
tors. eta vs tors. theta energy: -40.906
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: 6
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -500.775039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.775039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.916900 (E_RNA)
where:
Base-Base interactions energy: -347.544
where: short stacking energy: -132.438
Base-Backbone interact. energy: -0.922
local terms energy: -154.451170
where:
bonds (distance) C4'-P energy: -31.123
bonds (distance) P-C4' energy: -34.490
flat angles C4'-P-C4' energy: -29.740
flat angles P-C4'-P energy: -24.147
tors. eta vs tors. theta energy: -34.951
Dist. restrs. and SS energy: 2.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -480.078180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.078180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.745240 (E_RNA)
where:
Base-Base interactions energy: -320.170
where: short stacking energy: -135.805
Base-Backbone interact. energy: -0.613
local terms energy: -159.962922
where:
bonds (distance) C4'-P energy: -33.352
bonds (distance) P-C4' energy: -31.061
flat angles C4'-P-C4' energy: -35.201
flat angles P-C4'-P energy: -22.252
tors. eta vs tors. theta energy: -38.098
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: 3
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -465.352038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.352038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.176284 (E_RNA)
where:
Base-Base interactions energy: -329.070
where: short stacking energy: -135.367
Base-Backbone interact. energy: -1.524
local terms energy: -135.582172
where:
bonds (distance) C4'-P energy: -27.307
bonds (distance) P-C4' energy: -26.333
flat angles C4'-P-C4' energy: -28.269
flat angles P-C4'-P energy: -16.610
tors. eta vs tors. theta energy: -37.063
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -446.291938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.291938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.711184 (E_RNA)
where:
Base-Base interactions energy: -300.597
where: short stacking energy: -117.083
Base-Backbone interact. energy: -0.307
local terms energy: -145.807169
where:
bonds (distance) C4'-P energy: -29.813
bonds (distance) P-C4' energy: -31.264
flat angles C4'-P-C4' energy: -34.005
flat angles P-C4'-P energy: -16.157
tors. eta vs tors. theta energy: -34.568
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -448.998959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.998959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.619639 (E_RNA)
where:
Base-Base interactions energy: -304.317
where: short stacking energy: -116.238
Base-Backbone interact. energy: -1.059
local terms energy: -144.242976
where:
bonds (distance) C4'-P energy: -25.880
bonds (distance) P-C4' energy: -32.686
flat angles C4'-P-C4' energy: -33.358
flat angles P-C4'-P energy: -19.316
tors. eta vs tors. theta energy: -33.003
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: 346
Temperature: 1.300000
Total energy: -417.176289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.176289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.119510 (E_RNA)
where:
Base-Base interactions energy: -276.554
where: short stacking energy: -117.706
Base-Backbone interact. energy: -1.775
local terms energy: -139.791113
where:
bonds (distance) C4'-P energy: -32.344
bonds (distance) P-C4' energy: -30.473
flat angles C4'-P-C4' energy: -27.089
flat angles P-C4'-P energy: -21.604
tors. eta vs tors. theta energy: -28.281
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -395.897248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.897248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.922139 (E_RNA)
where:
Base-Base interactions energy: -270.606
where: short stacking energy: -105.759
Base-Backbone interact. energy: -0.510
local terms energy: -125.806662
where:
bonds (distance) C4'-P energy: -23.719
bonds (distance) P-C4' energy: -34.576
flat angles C4'-P-C4' energy: -21.989
flat angles P-C4'-P energy: -13.956
tors. eta vs tors. theta energy: -31.568
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: 1, replica: 7
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -553.344614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.344614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.862407 (E_RNA)
where:
Base-Base interactions energy: -400.408
where: short stacking energy: -149.328
Base-Backbone interact. energy: -2.316
local terms energy: -151.138618
where:
bonds (distance) C4'-P energy: -34.460
bonds (distance) P-C4' energy: -29.478
flat angles C4'-P-C4' energy: -26.690
flat angles P-C4'-P energy: -25.921
tors. eta vs tors. theta energy: -34.590
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: 2
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -531.621295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.621295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.895820 (E_RNA)
where:
Base-Base interactions energy: -370.997
where: short stacking energy: -150.207
Base-Backbone interact. energy: -0.942
local terms energy: -159.956733
where:
bonds (distance) C4'-P energy: -26.963
bonds (distance) P-C4' energy: -36.132
flat angles C4'-P-C4' energy: -34.531
flat angles P-C4'-P energy: -24.714
tors. eta vs tors. theta energy: -37.617
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: 3, replica: 5
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -510.005745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.005745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.460597 (E_RNA)
where:
Base-Base interactions energy: -346.276
where: short stacking energy: -136.678
Base-Backbone interact. energy: -1.556
local terms energy: -162.628161
where:
bonds (distance) C4'-P energy: -28.306
bonds (distance) P-C4' energy: -33.313
flat angles C4'-P-C4' energy: -28.077
flat angles P-C4'-P energy: -29.535
tors. eta vs tors. theta energy: -43.397
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -512.118120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.118120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.227478 (E_RNA)
where:
Base-Base interactions energy: -343.837
where: short stacking energy: -143.571
Base-Backbone interact. energy: 1.465
local terms energy: -169.854757
where:
bonds (distance) C4'-P energy: -32.236
bonds (distance) P-C4' energy: -34.895
flat angles C4'-P-C4' energy: -33.991
flat angles P-C4'-P energy: -25.930
tors. eta vs tors. theta energy: -42.803
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: 5, replica: 6
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -482.390452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.390452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.791175 (E_RNA)
where:
Base-Base interactions energy: -337.930
where: short stacking energy: -128.534
Base-Backbone interact. energy: 1.167
local terms energy: -146.028219
where:
bonds (distance) C4'-P energy: -31.611
bonds (distance) P-C4' energy: -29.475
flat angles C4'-P-C4' energy: -29.631
flat angles P-C4'-P energy: -19.960
tors. eta vs tors. theta energy: -35.351
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: 8
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -453.075984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.075984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.270258 (E_RNA)
where:
Base-Base interactions energy: -309.560
where: short stacking energy: -124.706
Base-Backbone interact. energy: -1.395
local terms energy: -142.315031
where:
bonds (distance) C4'-P energy: -26.159
bonds (distance) P-C4' energy: -29.914
flat angles C4'-P-C4' energy: -31.540
flat angles P-C4'-P energy: -19.192
tors. eta vs tors. theta energy: -35.509
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: 7, replica: 3
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -454.942403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.942403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.284727 (E_RNA)
where:
Base-Base interactions energy: -315.071
where: short stacking energy: -127.148
Base-Backbone interact. energy: -1.046
local terms energy: -139.167312
where:
bonds (distance) C4'-P energy: -30.410
bonds (distance) P-C4' energy: -28.597
flat angles C4'-P-C4' energy: -29.321
flat angles P-C4'-P energy: -17.963
tors. eta vs tors. theta energy: -32.876
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: 8, replica: 10
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -411.400323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.400323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.391154 (E_RNA)
where:
Base-Base interactions energy: -277.991
where: short stacking energy: -114.607
Base-Backbone interact. energy: -0.970
local terms energy: -133.430030
where:
bonds (distance) C4'-P energy: -25.567
bonds (distance) P-C4' energy: -34.130
flat angles C4'-P-C4' energy: -26.001
flat angles P-C4'-P energy: -15.279
tors. eta vs tors. theta energy: -32.452
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: 1
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -421.673080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.673080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.166731 (E_RNA)
where:
Base-Base interactions energy: -298.557
where: short stacking energy: -127.776
Base-Backbone interact. energy: -0.513
local terms energy: -123.096835
where:
bonds (distance) C4'-P energy: -21.465
bonds (distance) P-C4' energy: -27.158
flat angles C4'-P-C4' energy: -31.826
flat angles P-C4'-P energy: -15.768
tors. eta vs tors. theta energy: -26.880
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -391.972528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.972528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.098854 (E_RNA)
where:
Base-Base interactions energy: -261.734
where: short stacking energy: -106.094
Base-Backbone interact. energy: -1.233
local terms energy: -129.131102
where:
bonds (distance) C4'-P energy: -20.330
bonds (distance) P-C4' energy: -33.327
flat angles C4'-P-C4' energy: -26.325
flat angles P-C4'-P energy: -24.373
tors. eta vs tors. theta energy: -24.776
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -558.621942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.621942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.320315 (E_RNA)
where:
Base-Base interactions energy: -388.816
where: short stacking energy: -142.598
Base-Backbone interact. energy: -0.651
local terms energy: -169.854106
where:
bonds (distance) C4'-P energy: -36.321
bonds (distance) P-C4' energy: -34.280
flat angles C4'-P-C4' energy: -36.671
flat angles P-C4'-P energy: -21.895
tors. eta vs tors. theta energy: -40.687
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: 2
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -530.176221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.176221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.635665 (E_RNA)
where:
Base-Base interactions energy: -364.358
where: short stacking energy: -149.270
Base-Backbone interact. energy: -0.328
local terms energy: -165.949168
where:
bonds (distance) C4'-P energy: -33.487
bonds (distance) P-C4' energy: -33.702
flat angles C4'-P-C4' energy: -36.811
flat angles P-C4'-P energy: -20.850
tors. eta vs tors. theta energy: -41.099
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: 348
Temperature: 1.000000
Total energy: -509.526248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.526248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.719835 (E_RNA)
where:
Base-Base interactions energy: -334.000
where: short stacking energy: -145.421
Base-Backbone interact. energy: -0.120
local terms energy: -175.600014
where:
bonds (distance) C4'-P energy: -33.035
bonds (distance) P-C4' energy: -38.419
flat angles C4'-P-C4' energy: -36.840
flat angles P-C4'-P energy: -26.772
tors. eta vs tors. theta energy: -40.534
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: 5
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -495.763122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.763122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.306022 (E_RNA)
where:
Base-Base interactions energy: -338.343
where: short stacking energy: -142.476
Base-Backbone interact. energy: -0.297
local terms energy: -157.666095
where:
bonds (distance) C4'-P energy: -35.430
bonds (distance) P-C4' energy: -34.190
flat angles C4'-P-C4' energy: -29.959
flat angles P-C4'-P energy: -26.925
tors. eta vs tors. theta energy: -31.162
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: 5, replica: 6
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -475.847938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.847938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.402941 (E_RNA)
where:
Base-Base interactions energy: -327.898
where: short stacking energy: -125.060
Base-Backbone interact. energy: -0.871
local terms energy: -147.633343
where:
bonds (distance) C4'-P energy: -27.259
bonds (distance) P-C4' energy: -33.698
flat angles C4'-P-C4' energy: -32.294
flat angles P-C4'-P energy: -17.247
tors. eta vs tors. theta energy: -37.135
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -462.168334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.168334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.283373 (E_RNA)
where:
Base-Base interactions energy: -312.518
where: short stacking energy: -121.007
Base-Backbone interact. energy: -1.203
local terms energy: -148.561824
where:
bonds (distance) C4'-P energy: -33.892
bonds (distance) P-C4' energy: -30.069
flat angles C4'-P-C4' energy: -26.528
flat angles P-C4'-P energy: -23.119
tors. eta vs tors. theta energy: -34.953
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -456.064668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.064668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.648172 (E_RNA)
where:
Base-Base interactions energy: -309.953
where: short stacking energy: -121.532
Base-Backbone interact. energy: -0.418
local terms energy: -146.277662
where:
bonds (distance) C4'-P energy: -32.305
bonds (distance) P-C4' energy: -35.375
flat angles C4'-P-C4' energy: -31.735
flat angles P-C4'-P energy: -19.722
tors. eta vs tors. theta energy: -27.141
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: 10
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -421.959463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.959463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.679255 (E_RNA)
where:
Base-Base interactions energy: -297.956
where: short stacking energy: -119.697
Base-Backbone interact. energy: -0.354
local terms energy: -124.369240
where:
bonds (distance) C4'-P energy: -23.075
bonds (distance) P-C4' energy: -27.263
flat angles C4'-P-C4' energy: -34.648
flat angles P-C4'-P energy: -9.360
tors. eta vs tors. theta energy: -30.023
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -427.274372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.274372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.534009 (E_RNA)
where:
Base-Base interactions energy: -293.902
where: short stacking energy: -119.431
Base-Backbone interact. energy: -0.962
local terms energy: -132.670249
where:
bonds (distance) C4'-P energy: -21.040
bonds (distance) P-C4' energy: -27.740
flat angles C4'-P-C4' energy: -34.575
flat angles P-C4'-P energy: -17.992
tors. eta vs tors. theta energy: -31.322
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: 10, replica: 4
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -405.761047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.761047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.196878 (E_RNA)
where:
Base-Base interactions energy: -274.627
where: short stacking energy: -115.765
Base-Backbone interact. energy: -0.568
local terms energy: -132.002578
where:
bonds (distance) C4'-P energy: -30.838
bonds (distance) P-C4' energy: -24.744
flat angles C4'-P-C4' energy: -26.197
flat angles P-C4'-P energy: -18.616
tors. eta vs tors. theta energy: -31.607
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: 349
Temperature: 0.900000
Total energy: -556.860914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.860914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.110879 (E_RNA)
where:
Base-Base interactions energy: -399.752
where: short stacking energy: -156.828
Base-Backbone interact. energy: 0.608
local terms energy: -157.967121
where:
bonds (distance) C4'-P energy: -29.902
bonds (distance) P-C4' energy: -34.427
flat angles C4'-P-C4' energy: -33.283
flat angles P-C4'-P energy: -18.371
tors. eta vs tors. theta energy: -41.985
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -530.468627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.468627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.875205 (E_RNA)
where:
Base-Base interactions energy: -359.349
where: short stacking energy: -150.993
Base-Backbone interact. energy: -1.335
local terms energy: -170.191137
where:
bonds (distance) C4'-P energy: -33.283
bonds (distance) P-C4' energy: -28.839
flat angles C4'-P-C4' energy: -37.187
flat angles P-C4'-P energy: -28.791
tors. eta vs tors. theta energy: -42.091
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: 349
Temperature: 1.000000
Total energy: -522.985350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.985350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.135422 (E_RNA)
where:
Base-Base interactions energy: -356.392
where: short stacking energy: -149.293
Base-Backbone interact. energy: -0.701
local terms energy: -166.042040
where:
bonds (distance) C4'-P energy: -31.957
bonds (distance) P-C4' energy: -30.868
flat angles C4'-P-C4' energy: -36.044
flat angles P-C4'-P energy: -22.917
tors. eta vs tors. theta energy: -44.256
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -485.911250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.911250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.978223 (E_RNA)
where:
Base-Base interactions energy: -339.854
where: short stacking energy: -138.576
Base-Backbone interact. energy: 4.617
local terms energy: -151.741060
where:
bonds (distance) C4'-P energy: -32.251
bonds (distance) P-C4' energy: -23.109
flat angles C4'-P-C4' energy: -34.329
flat angles P-C4'-P energy: -23.494
tors. eta vs tors. theta energy: -38.559
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: 5, replica: 5
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -485.150821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.150821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.338423 (E_RNA)
where:
Base-Base interactions energy: -320.577
where: short stacking energy: -141.015
Base-Backbone interact. energy: -0.927
local terms energy: -163.834034
where:
bonds (distance) C4'-P energy: -27.178
bonds (distance) P-C4' energy: -31.940
flat angles C4'-P-C4' energy: -37.972
flat angles P-C4'-P energy: -25.953
tors. eta vs tors. theta energy: -40.791
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -452.769092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.769092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.296435 (E_RNA)
where:
Base-Base interactions energy: -309.097
where: short stacking energy: -119.489
Base-Backbone interact. energy: -0.137
local terms energy: -144.062860
where:
bonds (distance) C4'-P energy: -32.111
bonds (distance) P-C4' energy: -23.474
flat angles C4'-P-C4' energy: -34.669
flat angles P-C4'-P energy: -21.402
tors. eta vs tors. theta energy: -32.407
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: 8
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -442.037843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.037843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.723090 (E_RNA)
where:
Base-Base interactions energy: -318.117
where: short stacking energy: -117.576
Base-Backbone interact. energy: -1.660
local terms energy: -122.946539
where:
bonds (distance) C4'-P energy: -28.477
bonds (distance) P-C4' energy: -24.876
flat angles C4'-P-C4' energy: -27.189
flat angles P-C4'-P energy: -13.840
tors. eta vs tors. theta energy: -28.565
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: 10
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -418.641614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.641614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.296000 (E_RNA)
where:
Base-Base interactions energy: -278.389
where: short stacking energy: -107.066
Base-Backbone interact. energy: -0.077
local terms energy: -140.830275
where:
bonds (distance) C4'-P energy: -32.014
bonds (distance) P-C4' energy: -34.785
flat angles C4'-P-C4' energy: -27.026
flat angles P-C4'-P energy: -22.877
tors. eta vs tors. theta energy: -24.128
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: 1
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -417.507247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.507247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.896588 (E_RNA)
where:
Base-Base interactions energy: -287.326
where: short stacking energy: -111.301
Base-Backbone interact. energy: -1.573
local terms energy: -128.997557
where:
bonds (distance) C4'-P energy: -20.097
bonds (distance) P-C4' energy: -37.521
flat angles C4'-P-C4' energy: -25.584
flat angles P-C4'-P energy: -17.083
tors. eta vs tors. theta energy: -28.714
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: 10, replica: 4
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -414.731929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.731929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.900391 (E_RNA)
where:
Base-Base interactions energy: -289.870
where: short stacking energy: -122.355
Base-Backbone interact. energy: -0.636
local terms energy: -125.394068
where:
bonds (distance) C4'-P energy: -29.492
bonds (distance) P-C4' energy: -20.369
flat angles C4'-P-C4' energy: -29.839
flat angles P-C4'-P energy: -14.083
tors. eta vs tors. theta energy: -31.612
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: 1, replica: 7
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -558.590657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.590657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.139195 (E_RNA)
where:
Base-Base interactions energy: -392.490
where: short stacking energy: -156.851
Base-Backbone interact. energy: -0.048
local terms energy: -166.600949
where:
bonds (distance) C4'-P energy: -29.946
bonds (distance) P-C4' energy: -37.438
flat angles C4'-P-C4' energy: -34.788
flat angles P-C4'-P energy: -25.315
tors. eta vs tors. theta energy: -39.114
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -535.469484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.469484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.295164 (E_RNA)
where:
Base-Base interactions energy: -372.931
where: short stacking energy: -153.136
Base-Backbone interact. energy: 1.563
local terms energy: -164.927250
where:
bonds (distance) C4'-P energy: -29.275
bonds (distance) P-C4' energy: -34.384
flat angles C4'-P-C4' energy: -37.795
flat angles P-C4'-P energy: -22.395
tors. eta vs tors. theta energy: -41.079
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -506.140275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.140275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.540757 (E_RNA)
where:
Base-Base interactions energy: -343.474
where: short stacking energy: -138.267
Base-Backbone interact. energy: 5.651
local terms energy: -168.717456
where:
bonds (distance) C4'-P energy: -32.385
bonds (distance) P-C4' energy: -31.179
flat angles C4'-P-C4' energy: -38.507
flat angles P-C4'-P energy: -24.204
tors. eta vs tors. theta energy: -42.443
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -501.893245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.893245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.065070 (E_RNA)
where:
Base-Base interactions energy: -345.128
where: short stacking energy: -135.075
Base-Backbone interact. energy: -0.751
local terms energy: -157.185966
where:
bonds (distance) C4'-P energy: -33.979
bonds (distance) P-C4' energy: -35.348
flat angles C4'-P-C4' energy: -34.646
flat angles P-C4'-P energy: -16.202
tors. eta vs tors. theta energy: -37.012
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: 5, replica: 5
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -483.837810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.837810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.101592 (E_RNA)
where:
Base-Base interactions energy: -343.395
where: short stacking energy: -132.014
Base-Backbone interact. energy: 0.795
local terms energy: -141.502000
where:
bonds (distance) C4'-P energy: -33.498
bonds (distance) P-C4' energy: -25.385
flat angles C4'-P-C4' energy: -30.654
flat angles P-C4'-P energy: -19.443
tors. eta vs tors. theta energy: -32.522
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -467.620206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.620206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.807159 (E_RNA)
where:
Base-Base interactions energy: -328.218
where: short stacking energy: -130.850
Base-Backbone interact. energy: -0.662
local terms energy: -138.927664
where:
bonds (distance) C4'-P energy: -28.254
bonds (distance) P-C4' energy: -30.606
flat angles C4'-P-C4' energy: -28.721
flat angles P-C4'-P energy: -21.728
tors. eta vs tors. theta energy: -29.619
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: 7, replica: 10
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -431.741649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.741649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.264037 (E_RNA)
where:
Base-Base interactions energy: -297.919
where: short stacking energy: -110.017
Base-Backbone interact. energy: -0.529
local terms energy: -133.815999
where:
bonds (distance) C4'-P energy: -32.733
bonds (distance) P-C4' energy: -27.179
flat angles C4'-P-C4' energy: -26.113
flat angles P-C4'-P energy: -12.448
tors. eta vs tors. theta energy: -35.343
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -422.014707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.014707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.420768 (E_RNA)
where:
Base-Base interactions energy: -296.988
where: short stacking energy: -116.655
Base-Backbone interact. energy: -1.084
local terms energy: -124.348872
where:
bonds (distance) C4'-P energy: -32.705
bonds (distance) P-C4' energy: -27.918
flat angles C4'-P-C4' energy: -25.606
flat angles P-C4'-P energy: -16.211
tors. eta vs tors. theta energy: -21.908
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -421.713352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.713352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.835194 (E_RNA)
where:
Base-Base interactions energy: -290.881
where: short stacking energy: -111.150
Base-Backbone interact. energy: 3.602
local terms energy: -134.555802
where:
bonds (distance) C4'-P energy: -30.587
bonds (distance) P-C4' energy: -23.628
flat angles C4'-P-C4' energy: -30.759
flat angles P-C4'-P energy: -23.425
tors. eta vs tors. theta energy: -26.156
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: 10, replica: 4
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -402.962893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.962893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.474695 (E_RNA)
where:
Base-Base interactions energy: -282.755
where: short stacking energy: -102.965
Base-Backbone interact. energy: 0.930
local terms energy: -121.648971
where:
bonds (distance) C4'-P energy: -28.891
bonds (distance) P-C4' energy: -18.436
flat angles C4'-P-C4' energy: -30.407
flat angles P-C4'-P energy: -15.457
tors. eta vs tors. theta energy: -28.459
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -552.515141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.515141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.946753 (E_RNA)
where:
Base-Base interactions energy: -398.238
where: short stacking energy: -157.328
Base-Backbone interact. energy: -0.429
local terms energy: -154.280142
where:
bonds (distance) C4'-P energy: -29.408
bonds (distance) P-C4' energy: -34.177
flat angles C4'-P-C4' energy: -31.808
flat angles P-C4'-P energy: -20.535
tors. eta vs tors. theta energy: -38.352
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: 6
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -524.833301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.833301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.088816 (E_RNA)
where:
Base-Base interactions energy: -358.114
where: short stacking energy: -149.793
Base-Backbone interact. energy: -3.438
local terms energy: -164.536062
where:
bonds (distance) C4'-P energy: -30.731
bonds (distance) P-C4' energy: -36.709
flat angles C4'-P-C4' energy: -36.254
flat angles P-C4'-P energy: -18.255
tors. eta vs tors. theta energy: -42.587
Dist. restrs. and SS energy: 1.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -503.501460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.501460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.958012 (E_RNA)
where:
Base-Base interactions energy: -341.416
where: short stacking energy: -133.010
Base-Backbone interact. energy: -2.253
local terms energy: -160.289352
where:
bonds (distance) C4'-P energy: -27.544
bonds (distance) P-C4' energy: -36.074
flat angles C4'-P-C4' energy: -33.862
flat angles P-C4'-P energy: -22.357
tors. eta vs tors. theta energy: -40.453
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: 351
Temperature: 1.050000
Total energy: -510.846533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.846533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.294971 (E_RNA)
where:
Base-Base interactions energy: -346.383
where: short stacking energy: -144.287
Base-Backbone interact. energy: -0.480
local terms energy: -164.432514
where:
bonds (distance) C4'-P energy: -28.052
bonds (distance) P-C4' energy: -36.992
flat angles C4'-P-C4' energy: -30.437
flat angles P-C4'-P energy: -26.191
tors. eta vs tors. theta energy: -42.761
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -478.286047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.286047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.865966 (E_RNA)
where:
Base-Base interactions energy: -322.483
where: short stacking energy: -132.476
Base-Backbone interact. energy: -2.224
local terms energy: -154.159140
where:
bonds (distance) C4'-P energy: -33.769
bonds (distance) P-C4' energy: -27.914
flat angles C4'-P-C4' energy: -34.431
flat angles P-C4'-P energy: -20.619
tors. eta vs tors. theta energy: -37.426
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: 6, replica: 3
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -463.319087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.319087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.798588 (E_RNA)
where:
Base-Base interactions energy: -314.513
where: short stacking energy: -112.445
Base-Backbone interact. energy: -0.690
local terms energy: -148.596020
where:
bonds (distance) C4'-P energy: -29.813
bonds (distance) P-C4' energy: -29.087
flat angles C4'-P-C4' energy: -38.521
flat angles P-C4'-P energy: -21.003
tors. eta vs tors. theta energy: -30.171
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -443.957651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.957651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.418376 (E_RNA)
where:
Base-Base interactions energy: -302.546
where: short stacking energy: -119.350
Base-Backbone interact. energy: -1.032
local terms energy: -140.840133
where:
bonds (distance) C4'-P energy: -34.149
bonds (distance) P-C4' energy: -26.229
flat angles C4'-P-C4' energy: -33.411
flat angles P-C4'-P energy: -18.276
tors. eta vs tors. theta energy: -28.775
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -443.160182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.160182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.504692 (E_RNA)
where:
Base-Base interactions energy: -312.885
where: short stacking energy: -123.388
Base-Backbone interact. energy: -0.434
local terms energy: -131.185855
where:
bonds (distance) C4'-P energy: -27.624
bonds (distance) P-C4' energy: -26.002
flat angles C4'-P-C4' energy: -24.629
flat angles P-C4'-P energy: -21.159
tors. eta vs tors. theta energy: -31.772
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: 9, replica: 8
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -408.788117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.788117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.598180 (E_RNA)
where:
Base-Base interactions energy: -291.917
where: short stacking energy: -111.106
Base-Backbone interact. energy: -0.436
local terms energy: -117.245212
where:
bonds (distance) C4'-P energy: -22.317
bonds (distance) P-C4' energy: -21.431
flat angles C4'-P-C4' energy: -27.575
flat angles P-C4'-P energy: -26.467
tors. eta vs tors. theta energy: -19.456
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: 10, replica: 4
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -402.043404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.043404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.656367 (E_RNA)
where:
Base-Base interactions energy: -268.215
where: short stacking energy: -95.663
Base-Backbone interact. energy: -1.737
local terms energy: -132.704635
where:
bonds (distance) C4'-P energy: -28.438
bonds (distance) P-C4' energy: -27.270
flat angles C4'-P-C4' energy: -28.499
flat angles P-C4'-P energy: -18.841
tors. eta vs tors. theta energy: -29.657
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: 6
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -540.785666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.785666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.241908 (E_RNA)
where:
Base-Base interactions energy: -363.669
where: short stacking energy: -154.143
Base-Backbone interact. energy: -2.788
local terms energy: -174.784857
where:
bonds (distance) C4'-P energy: -28.807
bonds (distance) P-C4' energy: -40.198
flat angles C4'-P-C4' energy: -35.982
flat angles P-C4'-P energy: -26.787
tors. eta vs tors. theta energy: -43.011
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: 7
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -544.689980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.689980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.330373 (E_RNA)
where:
Base-Base interactions energy: -390.222
where: short stacking energy: -150.932
Base-Backbone interact. energy: -1.271
local terms energy: -153.837356
where:
bonds (distance) C4'-P energy: -28.300
bonds (distance) P-C4' energy: -27.580
flat angles C4'-P-C4' energy: -33.005
flat angles P-C4'-P energy: -22.879
tors. eta vs tors. theta energy: -42.074
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -496.300302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.300302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.769216 (E_RNA)
where:
Base-Base interactions energy: -338.428
where: short stacking energy: -130.386
Base-Backbone interact. energy: -0.575
local terms energy: -157.766863
where:
bonds (distance) C4'-P energy: -30.626
bonds (distance) P-C4' energy: -27.914
flat angles C4'-P-C4' energy: -36.877
flat angles P-C4'-P energy: -26.895
tors. eta vs tors. theta energy: -35.454
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: 5
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -495.547479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.547479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.844509 (E_RNA)
where:
Base-Base interactions energy: -334.812
where: short stacking energy: -139.433
Base-Backbone interact. energy: -0.151
local terms energy: -160.881021
where:
bonds (distance) C4'-P energy: -28.420
bonds (distance) P-C4' energy: -33.409
flat angles C4'-P-C4' energy: -36.231
flat angles P-C4'-P energy: -20.958
tors. eta vs tors. theta energy: -41.863
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -476.793416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.793416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.189296 (E_RNA)
where:
Base-Base interactions energy: -324.105
where: short stacking energy: -125.991
Base-Backbone interact. energy: -1.770
local terms energy: -151.314230
where:
bonds (distance) C4'-P energy: -37.427
bonds (distance) P-C4' energy: -27.855
flat angles C4'-P-C4' energy: -31.778
flat angles P-C4'-P energy: -24.459
tors. eta vs tors. theta energy: -29.795
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: 2
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -460.296275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.296275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.906792 (E_RNA)
where:
Base-Base interactions energy: -322.578
where: short stacking energy: -134.967
Base-Backbone interact. energy: 0.053
local terms energy: -138.382311
where:
bonds (distance) C4'-P energy: -27.184
bonds (distance) P-C4' energy: -20.841
flat angles C4'-P-C4' energy: -34.265
flat angles P-C4'-P energy: -21.256
tors. eta vs tors. theta energy: -34.836
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -437.910356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.910356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.123110 (E_RNA)
where:
Base-Base interactions energy: -286.714
where: short stacking energy: -109.136
Base-Backbone interact. energy: -0.387
local terms energy: -151.022064
where:
bonds (distance) C4'-P energy: -33.484
bonds (distance) P-C4' energy: -36.012
flat angles C4'-P-C4' energy: -29.396
flat angles P-C4'-P energy: -16.699
tors. eta vs tors. theta energy: -35.430
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: 10
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -434.103256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.103256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.280883 (E_RNA)
where:
Base-Base interactions energy: -300.326
where: short stacking energy: -114.112
Base-Backbone interact. energy: -0.652
local terms energy: -133.302982
where:
bonds (distance) C4'-P energy: -25.107
bonds (distance) P-C4' energy: -32.713
flat angles C4'-P-C4' energy: -30.060
flat angles P-C4'-P energy: -13.947
tors. eta vs tors. theta energy: -31.475
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: 9, replica: 4
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -402.610116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.610116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.041858 (E_RNA)
where:
Base-Base interactions energy: -269.269
where: short stacking energy: -102.184
Base-Backbone interact. energy: -0.971
local terms energy: -133.801628
where:
bonds (distance) C4'-P energy: -25.262
bonds (distance) P-C4' energy: -34.346
flat angles C4'-P-C4' energy: -24.521
flat angles P-C4'-P energy: -17.116
tors. eta vs tors. theta energy: -32.556
Dist. restrs. and SS energy: 1.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -388.029579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.029579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.385372 (E_RNA)
where:
Base-Base interactions energy: -275.205
where: short stacking energy: -115.649
Base-Backbone interact. energy: -1.331
local terms energy: -111.848712
where:
bonds (distance) C4'-P energy: -27.160
bonds (distance) P-C4' energy: -22.594
flat angles C4'-P-C4' energy: -32.154
flat angles P-C4'-P energy: -0.224
tors. eta vs tors. theta energy: -29.717
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: 6
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -538.858559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.858559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.498203 (E_RNA)
where:
Base-Base interactions energy: -374.010
where: short stacking energy: -160.885
Base-Backbone interact. energy: -0.940
local terms energy: -164.547745
where:
bonds (distance) C4'-P energy: -21.305
bonds (distance) P-C4' energy: -39.259
flat angles C4'-P-C4' energy: -35.938
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -44.530
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: 2, replica: 7
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -541.189031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.189031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.251712 (E_RNA)
where:
Base-Base interactions energy: -376.636
where: short stacking energy: -149.094
Base-Backbone interact. energy: -1.213
local terms energy: -164.402549
where:
bonds (distance) C4'-P energy: -32.116
bonds (distance) P-C4' energy: -31.149
flat angles C4'-P-C4' energy: -35.195
flat angles P-C4'-P energy: -21.653
tors. eta vs tors. theta energy: -44.290
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: 3, replica: 9
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -507.932488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.932488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.221388 (E_RNA)
where:
Base-Base interactions energy: -351.492
where: short stacking energy: -137.997
Base-Backbone interact. energy: -0.755
local terms energy: -155.974788
where:
bonds (distance) C4'-P energy: -26.567
bonds (distance) P-C4' energy: -31.335
flat angles C4'-P-C4' energy: -32.557
flat angles P-C4'-P energy: -23.780
tors. eta vs tors. theta energy: -41.736
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -482.133346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.133346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.453369 (E_RNA)
where:
Base-Base interactions energy: -328.254
where: short stacking energy: -122.327
Base-Backbone interact. energy: -1.728
local terms energy: -152.471479
where:
bonds (distance) C4'-P energy: -28.464
bonds (distance) P-C4' energy: -33.009
flat angles C4'-P-C4' energy: -31.201
flat angles P-C4'-P energy: -24.436
tors. eta vs tors. theta energy: -35.361
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -456.519861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.519861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.756797 (E_RNA)
where:
Base-Base interactions energy: -311.236
where: short stacking energy: -120.578
Base-Backbone interact. energy: -1.327
local terms energy: -144.194260
where:
bonds (distance) C4'-P energy: -28.469
bonds (distance) P-C4' energy: -34.127
flat angles C4'-P-C4' energy: -37.494
flat angles P-C4'-P energy: -17.850
tors. eta vs tors. theta energy: -26.254
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -464.058102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.058102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.013393 (E_RNA)
where:
Base-Base interactions energy: -307.528
where: short stacking energy: -128.439
Base-Backbone interact. energy: 0.577
local terms energy: -158.062447
where:
bonds (distance) C4'-P energy: -28.621
bonds (distance) P-C4' energy: -31.684
flat angles C4'-P-C4' energy: -38.683
flat angles P-C4'-P energy: -19.182
tors. eta vs tors. theta energy: -39.893
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: 7, replica: 2
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -469.456568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.456568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.155200 (E_RNA)
where:
Base-Base interactions energy: -323.468
where: short stacking energy: -120.916
Base-Backbone interact. energy: -1.467
local terms energy: -145.219834
where:
bonds (distance) C4'-P energy: -30.089
bonds (distance) P-C4' energy: -28.222
flat angles C4'-P-C4' energy: -34.465
flat angles P-C4'-P energy: -16.527
tors. eta vs tors. theta energy: -35.916
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: 8, replica: 10
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -420.341017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.341017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.342831 (E_RNA)
where:
Base-Base interactions energy: -301.166
where: short stacking energy: -116.774
Base-Backbone interact. energy: 2.858
local terms energy: -123.035242
where:
bonds (distance) C4'-P energy: -23.218
bonds (distance) P-C4' energy: -27.824
flat angles C4'-P-C4' energy: -30.943
flat angles P-C4'-P energy: -15.185
tors. eta vs tors. theta energy: -25.866
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: 4
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -407.551173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.551173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.921018 (E_RNA)
where:
Base-Base interactions energy: -281.911
where: short stacking energy: -101.275
Base-Backbone interact. energy: -0.995
local terms energy: -125.014698
where:
bonds (distance) C4'-P energy: -29.879
bonds (distance) P-C4' energy: -23.254
flat angles C4'-P-C4' energy: -32.587
flat angles P-C4'-P energy: -14.861
tors. eta vs tors. theta energy: -24.433
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: 10, replica: 8
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -392.087860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.087860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.970537 (E_RNA)
where:
Base-Base interactions energy: -285.032
where: short stacking energy: -99.637
Base-Backbone interact. energy: 0.499
local terms energy: -108.437657
where:
bonds (distance) C4'-P energy: -28.405
bonds (distance) P-C4' energy: -24.541
flat angles C4'-P-C4' energy: -25.030
flat angles P-C4'-P energy: -13.697
tors. eta vs tors. theta energy: -16.765
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -555.456283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.456283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.858541 (E_RNA)
where:
Base-Base interactions energy: -392.509
where: short stacking energy: -151.181
Base-Backbone interact. energy: -1.169
local terms energy: -162.180523
where:
bonds (distance) C4'-P energy: -32.078
bonds (distance) P-C4' energy: -31.304
flat angles C4'-P-C4' energy: -33.376
flat angles P-C4'-P energy: -22.764
tors. eta vs tors. theta energy: -42.659
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -537.576405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.576405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.275101 (E_RNA)
where:
Base-Base interactions energy: -366.205
where: short stacking energy: -149.241
Base-Backbone interact. energy: -1.456
local terms energy: -170.614347
where:
bonds (distance) C4'-P energy: -32.805
bonds (distance) P-C4' energy: -35.586
flat angles C4'-P-C4' energy: -35.407
flat angles P-C4'-P energy: -21.683
tors. eta vs tors. theta energy: -45.133
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -502.059989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.059989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.470328 (E_RNA)
where:
Base-Base interactions energy: -344.470
where: short stacking energy: -126.346
Base-Backbone interact. energy: -0.727
local terms energy: -157.273439
where:
bonds (distance) C4'-P energy: -33.183
bonds (distance) P-C4' energy: -35.263
flat angles C4'-P-C4' energy: -34.035
flat angles P-C4'-P energy: -24.365
tors. eta vs tors. theta energy: -30.428
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: 4, replica: 9
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -498.503889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.503889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.770912 (E_RNA)
where:
Base-Base interactions energy: -334.066
where: short stacking energy: -144.589
Base-Backbone interact. energy: -0.849
local terms energy: -163.855786
where:
bonds (distance) C4'-P energy: -34.526
bonds (distance) P-C4' energy: -31.960
flat angles C4'-P-C4' energy: -36.067
flat angles P-C4'-P energy: -20.592
tors. eta vs tors. theta energy: -40.711
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: 5, replica: 1
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -474.603284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.603284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.010578 (E_RNA)
where:
Base-Base interactions energy: -328.887
where: short stacking energy: -125.408
Base-Backbone interact. energy: -1.618
local terms energy: -144.505497
where:
bonds (distance) C4'-P energy: -27.615
bonds (distance) P-C4' energy: -29.200
flat angles C4'-P-C4' energy: -35.001
flat angles P-C4'-P energy: -22.739
tors. eta vs tors. theta energy: -29.951
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: 6, replica: 5
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -457.572197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.572197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.937788 (E_RNA)
where:
Base-Base interactions energy: -314.436
where: short stacking energy: -118.705
Base-Backbone interact. energy: -1.452
local terms energy: -146.049213
where:
bonds (distance) C4'-P energy: -35.671
bonds (distance) P-C4' energy: -34.805
flat angles C4'-P-C4' energy: -31.763
flat angles P-C4'-P energy: -15.741
tors. eta vs tors. theta energy: -28.069
Dist. restrs. and SS energy: 4.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -446.269038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.269038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.976730 (E_RNA)
where:
Base-Base interactions energy: -305.438
where: short stacking energy: -118.741
Base-Backbone interact. energy: -0.243
local terms energy: -141.295192
where:
bonds (distance) C4'-P energy: -30.960
bonds (distance) P-C4' energy: -25.837
flat angles C4'-P-C4' energy: -30.747
flat angles P-C4'-P energy: -20.188
tors. eta vs tors. theta energy: -33.564
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: 8, replica: 10
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -418.286260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.286260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.770818 (E_RNA)
where:
Base-Base interactions energy: -292.280
where: short stacking energy: -108.536
Base-Backbone interact. energy: -0.670
local terms energy: -125.820811
where:
bonds (distance) C4'-P energy: -25.494
bonds (distance) P-C4' energy: -24.547
flat angles C4'-P-C4' energy: -31.952
flat angles P-C4'-P energy: -20.580
tors. eta vs tors. theta energy: -23.248
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: 9, replica: 4
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -450.105984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.105984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.938796 (E_RNA)
where:
Base-Base interactions energy: -308.576
where: short stacking energy: -132.176
Base-Backbone interact. energy: -1.003
local terms energy: -141.360495
where:
bonds (distance) C4'-P energy: -27.078
bonds (distance) P-C4' energy: -29.450
flat angles C4'-P-C4' energy: -32.679
flat angles P-C4'-P energy: -21.933
tors. eta vs tors. theta energy: -30.221
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -398.843416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.843416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.351254 (E_RNA)
where:
Base-Base interactions energy: -289.241
where: short stacking energy: -112.223
Base-Backbone interact. energy: -2.156
local terms energy: -107.954732
where:
bonds (distance) C4'-P energy: -26.991
bonds (distance) P-C4' energy: -19.785
flat angles C4'-P-C4' energy: -28.254
flat angles P-C4'-P energy: -10.252
tors. eta vs tors. theta energy: -22.673
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -556.829229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.829229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.177898 (E_RNA)
where:
Base-Base interactions energy: -388.129
where: short stacking energy: -156.371
Base-Backbone interact. energy: 0.111
local terms energy: -169.160216
where:
bonds (distance) C4'-P energy: -30.704
bonds (distance) P-C4' energy: -32.854
flat angles C4'-P-C4' energy: -37.154
flat angles P-C4'-P energy: -21.799
tors. eta vs tors. theta energy: -46.649
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: 2, replica: 6
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -553.929822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.929822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.692399 (E_RNA)
where:
Base-Base interactions energy: -370.465
where: short stacking energy: -152.161
Base-Backbone interact. energy: -2.919
local terms energy: -181.307973
where:
bonds (distance) C4'-P energy: -36.636
bonds (distance) P-C4' energy: -35.351
flat angles C4'-P-C4' energy: -35.861
flat angles P-C4'-P energy: -28.474
tors. eta vs tors. theta energy: -44.986
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -506.809953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.809953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.634901 (E_RNA)
where:
Base-Base interactions energy: -339.263
where: short stacking energy: -138.805
Base-Backbone interact. energy: -1.098
local terms energy: -167.274062
where:
bonds (distance) C4'-P energy: -30.518
bonds (distance) P-C4' energy: -36.195
flat angles C4'-P-C4' energy: -33.147
flat angles P-C4'-P energy: -26.179
tors. eta vs tors. theta energy: -41.235
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: 4, replica: 1
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -493.904992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.904992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.380768 (E_RNA)
where:
Base-Base interactions energy: -341.553
where: short stacking energy: -128.656
Base-Backbone interact. energy: -0.680
local terms energy: -152.147241
where:
bonds (distance) C4'-P energy: -30.028
bonds (distance) P-C4' energy: -33.379
flat angles C4'-P-C4' energy: -31.158
flat angles P-C4'-P energy: -16.888
tors. eta vs tors. theta energy: -40.694
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: 355
Temperature: 1.100000
Total energy: -477.658278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.658278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.933070 (E_RNA)
where:
Base-Base interactions energy: -331.458
where: short stacking energy: -131.426
Base-Backbone interact. energy: -0.563
local terms energy: -145.912595
where:
bonds (distance) C4'-P energy: -29.756
bonds (distance) P-C4' energy: -27.487
flat angles C4'-P-C4' energy: -37.349
flat angles P-C4'-P energy: -18.975
tors. eta vs tors. theta energy: -32.346
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: 2
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -471.037389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.037389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.109602 (E_RNA)
where:
Base-Base interactions energy: -329.325
where: short stacking energy: -122.416
Base-Backbone interact. energy: -0.477
local terms energy: -141.306870
where:
bonds (distance) C4'-P energy: -33.970
bonds (distance) P-C4' energy: -25.600
flat angles C4'-P-C4' energy: -31.698
flat angles P-C4'-P energy: -15.729
tors. eta vs tors. theta energy: -34.309
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: 7, replica: 5
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -444.167943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.167943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.354263 (E_RNA)
where:
Base-Base interactions energy: -320.065
where: short stacking energy: -129.919
Base-Backbone interact. energy: -0.147
local terms energy: -129.142170
where:
bonds (distance) C4'-P energy: -21.243
bonds (distance) P-C4' energy: -24.073
flat angles C4'-P-C4' energy: -31.423
flat angles P-C4'-P energy: -18.087
tors. eta vs tors. theta energy: -34.316
Dist. restrs. and SS energy: 5.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -455.042719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.042719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.297555 (E_RNA)
where:
Base-Base interactions energy: -318.195
where: short stacking energy: -133.546
Base-Backbone interact. energy: -0.224
local terms energy: -137.878845
where:
bonds (distance) C4'-P energy: -22.514
bonds (distance) P-C4' energy: -25.513
flat angles C4'-P-C4' energy: -25.932
flat angles P-C4'-P energy: -25.605
tors. eta vs tors. theta energy: -38.315
Dist. restrs. and SS energy: 1.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -424.505771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.505771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.726148 (E_RNA)
where:
Base-Base interactions energy: -291.226
where: short stacking energy: -112.986
Base-Backbone interact. energy: -0.237
local terms energy: -134.262947
where:
bonds (distance) C4'-P energy: -30.551
bonds (distance) P-C4' energy: -26.192
flat angles C4'-P-C4' energy: -25.203
flat angles P-C4'-P energy: -17.426
tors. eta vs tors. theta energy: -34.890
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: 10, replica: 8
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -391.550478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.550478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.249565 (E_RNA)
where:
Base-Base interactions energy: -281.423
where: short stacking energy: -100.375
Base-Backbone interact. energy: -0.484
local terms energy: -110.342207
where:
bonds (distance) C4'-P energy: -16.355
bonds (distance) P-C4' energy: -29.731
flat angles C4'-P-C4' energy: -32.984
flat angles P-C4'-P energy: -12.253
tors. eta vs tors. theta energy: -19.018
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -546.289077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.289077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.175329 (E_RNA)
where:
Base-Base interactions energy: -376.006
where: short stacking energy: -157.554
Base-Backbone interact. energy: -1.377
local terms energy: -169.791523
where:
bonds (distance) C4'-P energy: -31.343
bonds (distance) P-C4' energy: -34.351
flat angles C4'-P-C4' energy: -36.285
flat angles P-C4'-P energy: -26.836
tors. eta vs tors. theta energy: -40.977
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -532.833447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.833447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.397687 (E_RNA)
where:
Base-Base interactions energy: -358.421
where: short stacking energy: -149.337
Base-Backbone interact. energy: -0.191
local terms energy: -174.786296
where:
bonds (distance) C4'-P energy: -29.792
bonds (distance) P-C4' energy: -31.850
flat angles C4'-P-C4' energy: -36.575
flat angles P-C4'-P energy: -32.782
tors. eta vs tors. theta energy: -43.787
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: 356
Temperature: 1.000000
Total energy: -507.420682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.420682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.549719 (E_RNA)
where:
Base-Base interactions energy: -350.653
where: short stacking energy: -142.187
Base-Backbone interact. energy: 0.125
local terms energy: -157.021876
where:
bonds (distance) C4'-P energy: -30.763
bonds (distance) P-C4' energy: -25.565
flat angles C4'-P-C4' energy: -39.574
flat angles P-C4'-P energy: -27.297
tors. eta vs tors. theta energy: -33.823
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: 4, replica: 3
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -471.710650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.710650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.087166 (E_RNA)
where:
Base-Base interactions energy: -327.883
where: short stacking energy: -122.173
Base-Backbone interact. energy: 0.014
local terms energy: -144.218668
where:
bonds (distance) C4'-P energy: -31.888
bonds (distance) P-C4' energy: -29.162
flat angles C4'-P-C4' energy: -33.269
flat angles P-C4'-P energy: -21.481
tors. eta vs tors. theta energy: -28.419
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: 9
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -465.239450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.239450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.938318 (E_RNA)
where:
Base-Base interactions energy: -322.185
where: short stacking energy: -127.378
Base-Backbone interact. energy: -0.604
local terms energy: -143.149799
where:
bonds (distance) C4'-P energy: -32.256
bonds (distance) P-C4' energy: -30.983
flat angles C4'-P-C4' energy: -35.319
flat angles P-C4'-P energy: -12.945
tors. eta vs tors. theta energy: -31.647
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: 2
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -453.521560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.521560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.105894 (E_RNA)
where:
Base-Base interactions energy: -313.474
where: short stacking energy: -122.147
Base-Backbone interact. energy: -1.272
local terms energy: -139.359564
where:
bonds (distance) C4'-P energy: -30.297
bonds (distance) P-C4' energy: -33.183
flat angles C4'-P-C4' energy: -28.846
flat angles P-C4'-P energy: -18.126
tors. eta vs tors. theta energy: -28.908
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: 7, replica: 5
=====================================
Write number: 356
Temperature: 1.200000
Total energy: -458.967056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.967056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.588328 (E_RNA)
where:
Base-Base interactions energy: -315.836
where: short stacking energy: -125.000
Base-Backbone interact. energy: 0.163
local terms energy: -147.915694
where:
bonds (distance) C4'-P energy: -28.678
bonds (distance) P-C4' energy: -33.266
flat angles C4'-P-C4' energy: -30.705
flat angles P-C4'-P energy: -18.655
tors. eta vs tors. theta energy: -36.613
Dist. restrs. and SS energy: 4.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -429.973375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.973375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.191754 (E_RNA)
where:
Base-Base interactions energy: -303.506
where: short stacking energy: -115.133
Base-Backbone interact. energy: 1.165
local terms energy: -128.850882
where:
bonds (distance) C4'-P energy: -29.768
bonds (distance) P-C4' energy: -32.597
flat angles C4'-P-C4' energy: -27.762
flat angles P-C4'-P energy: -14.068
tors. eta vs tors. theta energy: -24.655
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: 9, replica: 8
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -420.563531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.563531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.049868 (E_RNA)
where:
Base-Base interactions energy: -296.575
where: short stacking energy: -119.883
Base-Backbone interact. energy: 0.065
local terms energy: -124.539585
where:
bonds (distance) C4'-P energy: -26.811
bonds (distance) P-C4' energy: -25.907
flat angles C4'-P-C4' energy: -30.713
flat angles P-C4'-P energy: -14.552
tors. eta vs tors. theta energy: -26.556
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -443.840680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.840680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.298795 (E_RNA)
where:
Base-Base interactions energy: -295.705
where: short stacking energy: -121.407
Base-Backbone interact. energy: -3.286
local terms energy: -145.307969
where:
bonds (distance) C4'-P energy: -28.970
bonds (distance) P-C4' energy: -26.604
flat angles C4'-P-C4' energy: -32.545
flat angles P-C4'-P energy: -23.113
tors. eta vs tors. theta energy: -34.077
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: 1, replica: 6
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -543.653699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.653699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.319093 (E_RNA)
where:
Base-Base interactions energy: -363.767
where: short stacking energy: -152.218
Base-Backbone interact. energy: -0.769
local terms energy: -179.782753
where:
bonds (distance) C4'-P energy: -37.005
bonds (distance) P-C4' energy: -33.438
flat angles C4'-P-C4' energy: -39.452
flat angles P-C4'-P energy: -27.868
tors. eta vs tors. theta energy: -42.020
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: 357
Temperature: 0.950000
Total energy: -522.986428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.986428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.369271 (E_RNA)
where:
Base-Base interactions energy: -367.258
where: short stacking energy: -142.330
Base-Backbone interact. energy: -0.732
local terms energy: -155.378952
where:
bonds (distance) C4'-P energy: -28.209
bonds (distance) P-C4' energy: -35.440
flat angles C4'-P-C4' energy: -33.791
flat angles P-C4'-P energy: -19.936
tors. eta vs tors. theta energy: -38.003
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: 1
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -502.683711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.683711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.196334 (E_RNA)
where:
Base-Base interactions energy: -340.307
where: short stacking energy: -134.922
Base-Backbone interact. energy: -0.503
local terms energy: -162.385705
where:
bonds (distance) C4'-P energy: -33.096
bonds (distance) P-C4' energy: -28.617
flat angles C4'-P-C4' energy: -37.465
flat angles P-C4'-P energy: -20.951
tors. eta vs tors. theta energy: -42.256
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: 9
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -483.670371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.670371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.817043 (E_RNA)
where:
Base-Base interactions energy: -338.745
where: short stacking energy: -135.641
Base-Backbone interact. energy: -0.853
local terms energy: -144.218657
where:
bonds (distance) C4'-P energy: -27.603
bonds (distance) P-C4' energy: -30.607
flat angles C4'-P-C4' energy: -30.205
flat angles P-C4'-P energy: -22.185
tors. eta vs tors. theta energy: -33.618
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: 3
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -489.010332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.010332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.263131 (E_RNA)
where:
Base-Base interactions energy: -335.151
where: short stacking energy: -132.155
Base-Backbone interact. energy: -0.042
local terms energy: -154.070037
where:
bonds (distance) C4'-P energy: -30.069
bonds (distance) P-C4' energy: -33.190
flat angles C4'-P-C4' energy: -36.907
flat angles P-C4'-P energy: -21.837
tors. eta vs tors. theta energy: -32.067
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -455.020730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.020730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.463171 (E_RNA)
where:
Base-Base interactions energy: -316.148
where: short stacking energy: -123.547
Base-Backbone interact. energy: -1.820
local terms energy: -137.494611
where:
bonds (distance) C4'-P energy: -25.628
bonds (distance) P-C4' energy: -33.830
flat angles C4'-P-C4' energy: -22.918
flat angles P-C4'-P energy: -22.092
tors. eta vs tors. theta energy: -33.027
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: 7, replica: 2
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -454.386862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.386862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.074622 (E_RNA)
where:
Base-Base interactions energy: -302.326
where: short stacking energy: -117.760
Base-Backbone interact. energy: -0.481
local terms energy: -152.268077
where:
bonds (distance) C4'-P energy: -32.902
bonds (distance) P-C4' energy: -29.458
flat angles C4'-P-C4' energy: -33.087
flat angles P-C4'-P energy: -18.381
tors. eta vs tors. theta energy: -38.440
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: 4
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -420.762183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.762183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.750025 (E_RNA)
where:
Base-Base interactions energy: -297.773
where: short stacking energy: -108.977
Base-Backbone interact. energy: -2.549
local terms energy: -121.427809
where:
bonds (distance) C4'-P energy: -27.325
bonds (distance) P-C4' energy: -24.829
flat angles C4'-P-C4' energy: -27.361
flat angles P-C4'-P energy: -14.796
tors. eta vs tors. theta energy: -27.116
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: 9, replica: 8
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -422.525804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.525804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.290235 (E_RNA)
where:
Base-Base interactions energy: -282.956
where: short stacking energy: -100.162
Base-Backbone interact. energy: -2.108
local terms energy: -138.226541
where:
bonds (distance) C4'-P energy: -23.029
bonds (distance) P-C4' energy: -28.654
flat angles C4'-P-C4' energy: -28.847
flat angles P-C4'-P energy: -20.812
tors. eta vs tors. theta energy: -36.885
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -400.218238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.218238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.568919 (E_RNA)
where:
Base-Base interactions energy: -286.683
where: short stacking energy: -109.315
Base-Backbone interact. energy: -1.155
local terms energy: -112.731386
where:
bonds (distance) C4'-P energy: -22.110
bonds (distance) P-C4' energy: -28.744
flat angles C4'-P-C4' energy: -15.731
flat angles P-C4'-P energy: -16.993
tors. eta vs tors. theta energy: -29.154
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: 1, replica: 7
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -545.706682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.706682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.155388 (E_RNA)
where:
Base-Base interactions energy: -377.325
where: short stacking energy: -155.263
Base-Backbone interact. energy: 2.553
local terms energy: -171.383712
where:
bonds (distance) C4'-P energy: -36.886
bonds (distance) P-C4' energy: -34.035
flat angles C4'-P-C4' energy: -32.172
flat angles P-C4'-P energy: -25.466
tors. eta vs tors. theta energy: -42.825
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -537.018064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.018064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.763105 (E_RNA)
where:
Base-Base interactions energy: -372.615
where: short stacking energy: -152.803
Base-Backbone interact. energy: 1.564
local terms energy: -166.711886
where:
bonds (distance) C4'-P energy: -27.823
bonds (distance) P-C4' energy: -36.783
flat angles C4'-P-C4' energy: -35.012
flat angles P-C4'-P energy: -23.318
tors. eta vs tors. theta energy: -43.776
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: 3, replica: 1
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -493.630856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.630856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.725868 (E_RNA)
where:
Base-Base interactions energy: -330.133
where: short stacking energy: -126.865
Base-Backbone interact. energy: -0.267
local terms energy: -163.325874
where:
bonds (distance) C4'-P energy: -34.648
bonds (distance) P-C4' energy: -38.839
flat angles C4'-P-C4' energy: -33.030
flat angles P-C4'-P energy: -24.942
tors. eta vs tors. theta energy: -31.866
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: 9
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -496.247752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.247752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.628508 (E_RNA)
where:
Base-Base interactions energy: -336.862
where: short stacking energy: -136.275
Base-Backbone interact. energy: -0.049
local terms energy: -159.717449
where:
bonds (distance) C4'-P energy: -32.419
bonds (distance) P-C4' energy: -36.588
flat angles C4'-P-C4' energy: -33.959
flat angles P-C4'-P energy: -19.515
tors. eta vs tors. theta energy: -37.236
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: 5, replica: 3
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -479.190284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.190284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.316218 (E_RNA)
where:
Base-Base interactions energy: -329.503
where: short stacking energy: -134.636
Base-Backbone interact. energy: -0.379
local terms energy: -149.434529
where:
bonds (distance) C4'-P energy: -28.627
bonds (distance) P-C4' energy: -32.905
flat angles C4'-P-C4' energy: -34.295
flat angles P-C4'-P energy: -17.404
tors. eta vs tors. theta energy: -36.205
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -451.466831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.466831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.781584 (E_RNA)
where:
Base-Base interactions energy: -303.525
where: short stacking energy: -127.451
Base-Backbone interact. energy: -0.461
local terms energy: -147.795042
where:
bonds (distance) C4'-P energy: -31.744
bonds (distance) P-C4' energy: -27.114
flat angles C4'-P-C4' energy: -34.885
flat angles P-C4'-P energy: -16.173
tors. eta vs tors. theta energy: -37.880
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -434.045014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.045014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.470571 (E_RNA)
where:
Base-Base interactions energy: -289.127
where: short stacking energy: -112.703
Base-Backbone interact. energy: -1.098
local terms energy: -145.245690
where:
bonds (distance) C4'-P energy: -30.290
bonds (distance) P-C4' energy: -36.884
flat angles C4'-P-C4' energy: -23.038
flat angles P-C4'-P energy: -22.009
tors. eta vs tors. theta energy: -33.025
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: 8, replica: 2
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -440.087365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.087365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.625275 (E_RNA)
where:
Base-Base interactions energy: -319.283
where: short stacking energy: -127.488
Base-Backbone interact. energy: -0.528
local terms energy: -121.813498
where:
bonds (distance) C4'-P energy: -18.375
bonds (distance) P-C4' energy: -24.536
flat angles C4'-P-C4' energy: -29.074
flat angles P-C4'-P energy: -18.678
tors. eta vs tors. theta energy: -31.150
Dist. restrs. and SS energy: 1.538 (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: 8
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -410.588261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.588261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.074959 (E_RNA)
where:
Base-Base interactions energy: -276.119
where: short stacking energy: -99.945
Base-Backbone interact. energy: -2.679
local terms energy: -132.276364
where:
bonds (distance) C4'-P energy: -31.833
bonds (distance) P-C4' energy: -28.716
flat angles C4'-P-C4' energy: -30.999
flat angles P-C4'-P energy: -16.614
tors. eta vs tors. theta energy: -24.115
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -437.175508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.175508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.816028 (E_RNA)
where:
Base-Base interactions energy: -315.614
where: short stacking energy: -127.604
Base-Backbone interact. energy: -1.827
local terms energy: -120.375506
where:
bonds (distance) C4'-P energy: -25.630
bonds (distance) P-C4' energy: -19.294
flat angles C4'-P-C4' energy: -31.981
flat angles P-C4'-P energy: -12.917
tors. eta vs tors. theta energy: -30.554
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -552.569573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.569573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.229638 (E_RNA)
where:
Base-Base interactions energy: -385.020
where: short stacking energy: -156.754
Base-Backbone interact. energy: -1.057
local terms energy: -167.152338
where:
bonds (distance) C4'-P energy: -35.406
bonds (distance) P-C4' energy: -32.918
flat angles C4'-P-C4' energy: -35.616
flat angles P-C4'-P energy: -19.822
tors. eta vs tors. theta energy: -43.389
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: 359
Temperature: 0.950000
Total energy: -525.027499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.027499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.317060 (E_RNA)
where:
Base-Base interactions energy: -353.700
where: short stacking energy: -149.685
Base-Backbone interact. energy: -1.262
local terms energy: -170.354537
where:
bonds (distance) C4'-P energy: -33.002
bonds (distance) P-C4' energy: -36.425
flat angles C4'-P-C4' energy: -38.983
flat angles P-C4'-P energy: -18.157
tors. eta vs tors. theta energy: -43.788
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: 1
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -495.261039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.261039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.389610 (E_RNA)
where:
Base-Base interactions energy: -339.291
where: short stacking energy: -148.167
Base-Backbone interact. energy: -0.487
local terms energy: -155.612314
where:
bonds (distance) C4'-P energy: -29.114
bonds (distance) P-C4' energy: -30.363
flat angles C4'-P-C4' energy: -36.500
flat angles P-C4'-P energy: -16.294
tors. eta vs tors. theta energy: -43.342
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: 4, replica: 3
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -481.837329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.837329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.291624 (E_RNA)
where:
Base-Base interactions energy: -339.193
where: short stacking energy: -126.707
Base-Backbone interact. energy: -4.109
local terms energy: -138.990183
where:
bonds (distance) C4'-P energy: -30.268
bonds (distance) P-C4' energy: -21.912
flat angles C4'-P-C4' energy: -29.750
flat angles P-C4'-P energy: -18.575
tors. eta vs tors. theta energy: -38.484
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: 9
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -486.486260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.486260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.639042 (E_RNA)
where:
Base-Base interactions energy: -340.295
where: short stacking energy: -139.878
Base-Backbone interact. energy: -0.224
local terms energy: -146.119651
where:
bonds (distance) C4'-P energy: -19.987
bonds (distance) P-C4' energy: -25.684
flat angles C4'-P-C4' energy: -36.445
flat angles P-C4'-P energy: -22.811
tors. eta vs tors. theta energy: -41.193
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: 6, replica: 4
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -426.570913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.570913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.728379 (E_RNA)
where:
Base-Base interactions energy: -287.454
where: short stacking energy: -108.579
Base-Backbone interact. energy: 1.712
local terms energy: -140.985651
where:
bonds (distance) C4'-P energy: -31.899
bonds (distance) P-C4' energy: -40.063
flat angles C4'-P-C4' energy: -23.147
flat angles P-C4'-P energy: -21.950
tors. eta vs tors. theta energy: -23.927
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: 7, replica: 5
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -434.300702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.300702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.742236 (E_RNA)
where:
Base-Base interactions energy: -291.742
where: short stacking energy: -110.654
Base-Backbone interact. energy: 1.208
local terms energy: -144.208151
where:
bonds (distance) C4'-P energy: -31.692
bonds (distance) P-C4' energy: -25.653
flat angles C4'-P-C4' energy: -32.697
flat angles P-C4'-P energy: -22.718
tors. eta vs tors. theta energy: -31.448
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -441.212997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.212997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.466297 (E_RNA)
where:
Base-Base interactions energy: -302.488
where: short stacking energy: -120.714
Base-Backbone interact. energy: -0.500
local terms energy: -138.477851
where:
bonds (distance) C4'-P energy: -27.000
bonds (distance) P-C4' energy: -32.957
flat angles C4'-P-C4' energy: -31.997
flat angles P-C4'-P energy: -18.942
tors. eta vs tors. theta energy: -27.582
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: 2
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -440.065194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.065194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.030774 (E_RNA)
where:
Base-Base interactions energy: -298.910
where: short stacking energy: -126.849
Base-Backbone interact. energy: -0.389
local terms energy: -141.731594
where:
bonds (distance) C4'-P energy: -26.090
bonds (distance) P-C4' energy: -30.112
flat angles C4'-P-C4' energy: -29.051
flat angles P-C4'-P energy: -19.490
tors. eta vs tors. theta energy: -36.987
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -381.912358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.912358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.400499 (E_RNA)
where:
Base-Base interactions energy: -265.873
where: short stacking energy: -103.289
Base-Backbone interact. energy: -0.509
local terms energy: -116.019032
where:
bonds (distance) C4'-P energy: -15.149
bonds (distance) P-C4' energy: -30.750
flat angles C4'-P-C4' energy: -26.496
flat angles P-C4'-P energy: -14.702
tors. eta vs tors. theta energy: -28.923
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: 1, replica: 7
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -558.000295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.000295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.493739 (E_RNA)
where:
Base-Base interactions energy: -387.644
where: short stacking energy: -158.751
Base-Backbone interact. energy: -0.817
local terms energy: -170.032333
where:
bonds (distance) C4'-P energy: -36.063
bonds (distance) P-C4' energy: -34.234
flat angles C4'-P-C4' energy: -33.408
flat angles P-C4'-P energy: -25.252
tors. eta vs tors. theta energy: -41.076
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -529.490856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.490856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.730465 (E_RNA)
where:
Base-Base interactions energy: -369.843
where: short stacking energy: -160.941
Base-Backbone interact. energy: -0.354
local terms energy: -159.533865
where:
bonds (distance) C4'-P energy: -32.878
bonds (distance) P-C4' energy: -28.318
flat angles C4'-P-C4' energy: -29.943
flat angles P-C4'-P energy: -23.660
tors. eta vs tors. theta energy: -44.735
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: 3
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -496.446361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.446361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.787106 (E_RNA)
where:
Base-Base interactions energy: -350.032
where: short stacking energy: -135.773
Base-Backbone interact. energy: -0.256
local terms energy: -146.498766
where:
bonds (distance) C4'-P energy: -27.815
bonds (distance) P-C4' energy: -32.084
flat angles C4'-P-C4' energy: -27.912
flat angles P-C4'-P energy: -19.714
tors. eta vs tors. theta energy: -38.974
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: 360
Temperature: 1.050000
Total energy: -485.027378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.027378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.903126 (E_RNA)
where:
Base-Base interactions energy: -325.025
where: short stacking energy: -141.448
Base-Backbone interact. energy: 0.080
local terms energy: -160.957298
where:
bonds (distance) C4'-P energy: -30.277
bonds (distance) P-C4' energy: -33.659
flat angles C4'-P-C4' energy: -36.464
flat angles P-C4'-P energy: -20.819
tors. eta vs tors. theta energy: -39.738
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: 4
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -464.363841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.363841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.496431 (E_RNA)
where:
Base-Base interactions energy: -308.769
where: short stacking energy: -119.872
Base-Backbone interact. energy: -0.268
local terms energy: -155.458993
where:
bonds (distance) C4'-P energy: -32.113
bonds (distance) P-C4' energy: -34.771
flat angles C4'-P-C4' energy: -36.316
flat angles P-C4'-P energy: -23.651
tors. eta vs tors. theta energy: -28.608
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: 6, replica: 9
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -466.221212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.221212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.463420 (E_RNA)
where:
Base-Base interactions energy: -323.902
where: short stacking energy: -129.881
Base-Backbone interact. energy: -1.323
local terms energy: -141.238885
where:
bonds (distance) C4'-P energy: -31.750
bonds (distance) P-C4' energy: -21.514
flat angles C4'-P-C4' energy: -28.429
flat angles P-C4'-P energy: -26.425
tors. eta vs tors. theta energy: -33.121
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: 7, replica: 8
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -441.095391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.095391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.350171 (E_RNA)
where:
Base-Base interactions energy: -319.915
where: short stacking energy: -129.896
Base-Backbone interact. energy: -0.132
local terms energy: -121.302767
where:
bonds (distance) C4'-P energy: -25.499
bonds (distance) P-C4' energy: -26.581
flat angles C4'-P-C4' energy: -26.364
flat angles P-C4'-P energy: -15.501
tors. eta vs tors. theta energy: -27.356
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -448.093943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.093943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.449364 (E_RNA)
where:
Base-Base interactions energy: -319.494
where: short stacking energy: -132.698
Base-Backbone interact. energy: -1.482
local terms energy: -127.473608
where:
bonds (distance) C4'-P energy: -22.678
bonds (distance) P-C4' energy: -18.159
flat angles C4'-P-C4' energy: -31.064
flat angles P-C4'-P energy: -18.673
tors. eta vs tors. theta energy: -36.899
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: 9, replica: 2
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -407.586759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.586759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.259291 (E_RNA)
where:
Base-Base interactions energy: -274.247
where: short stacking energy: -95.213
Base-Backbone interact. energy: -1.534
local terms energy: -132.477892
where:
bonds (distance) C4'-P energy: -23.762
bonds (distance) P-C4' energy: -28.596
flat angles C4'-P-C4' energy: -31.364
flat angles P-C4'-P energy: -19.650
tors. eta vs tors. theta energy: -29.104
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -407.087410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.087410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.404918 (E_RNA)
where:
Base-Base interactions energy: -279.777
where: short stacking energy: -100.168
Base-Backbone interact. energy: -0.690
local terms energy: -126.937478
where:
bonds (distance) C4'-P energy: -25.556
bonds (distance) P-C4' energy: -34.507
flat angles C4'-P-C4' energy: -22.113
flat angles P-C4'-P energy: -21.223
tors. eta vs tors. theta energy: -23.539
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: 1, replica: 7
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -549.488032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.488032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.675646 (E_RNA)
where:
Base-Base interactions energy: -390.750
where: short stacking energy: -147.691
Base-Backbone interact. energy: -1.212
local terms energy: -157.713168
where:
bonds (distance) C4'-P energy: -32.538
bonds (distance) P-C4' energy: -35.471
flat angles C4'-P-C4' energy: -35.113
flat angles P-C4'-P energy: -16.872
tors. eta vs tors. theta energy: -37.719
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -535.751825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.751825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.253218 (E_RNA)
where:
Base-Base interactions energy: -370.845
where: short stacking energy: -156.697
Base-Backbone interact. energy: -0.733
local terms energy: -164.674825
where:
bonds (distance) C4'-P energy: -36.685
bonds (distance) P-C4' energy: -31.294
flat angles C4'-P-C4' energy: -38.743
flat angles P-C4'-P energy: -14.188
tors. eta vs tors. theta energy: -43.765
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -505.537555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.537555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.897203 (E_RNA)
where:
Base-Base interactions energy: -348.498
where: short stacking energy: -140.221
Base-Backbone interact. energy: 5.196
local terms energy: -162.594567
where:
bonds (distance) C4'-P energy: -29.635
bonds (distance) P-C4' energy: -30.670
flat angles C4'-P-C4' energy: -35.989
flat angles P-C4'-P energy: -26.636
tors. eta vs tors. theta energy: -39.665
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -489.158325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.158325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.569010 (E_RNA)
where:
Base-Base interactions energy: -336.397
where: short stacking energy: -137.836
Base-Backbone interact. energy: 5.316
local terms energy: -158.488839
where:
bonds (distance) C4'-P energy: -33.507
bonds (distance) P-C4' energy: -32.838
flat angles C4'-P-C4' energy: -29.492
flat angles P-C4'-P energy: -26.553
tors. eta vs tors. theta energy: -36.099
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: 4
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -464.157853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.157853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.675170 (E_RNA)
where:
Base-Base interactions energy: -306.440
where: short stacking energy: -120.911
Base-Backbone interact. energy: -1.293
local terms energy: -156.942563
where:
bonds (distance) C4'-P energy: -37.479
bonds (distance) P-C4' energy: -32.601
flat angles C4'-P-C4' energy: -36.093
flat angles P-C4'-P energy: -16.678
tors. eta vs tors. theta energy: -34.092
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -459.687910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.687910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.185050 (E_RNA)
where:
Base-Base interactions energy: -315.683
where: short stacking energy: -134.881
Base-Backbone interact. energy: -0.936
local terms energy: -143.565784
where:
bonds (distance) C4'-P energy: -30.296
bonds (distance) P-C4' energy: -27.495
flat angles C4'-P-C4' energy: -31.604
flat angles P-C4'-P energy: -21.000
tors. eta vs tors. theta energy: -33.171
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -451.966216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.966216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.303069 (E_RNA)
where:
Base-Base interactions energy: -309.246
where: short stacking energy: -126.270
Base-Backbone interact. energy: -0.662
local terms energy: -142.395122
where:
bonds (distance) C4'-P energy: -22.866
bonds (distance) P-C4' energy: -28.939
flat angles C4'-P-C4' energy: -31.615
flat angles P-C4'-P energy: -23.902
tors. eta vs tors. theta energy: -35.073
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -430.004661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.004661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.067784 (E_RNA)
where:
Base-Base interactions energy: -302.178
where: short stacking energy: -108.432
Base-Backbone interact. energy: -1.425
local terms energy: -126.464324
where:
bonds (distance) C4'-P energy: -28.547
bonds (distance) P-C4' energy: -16.050
flat angles C4'-P-C4' energy: -31.493
flat angles P-C4'-P energy: -16.720
tors. eta vs tors. theta energy: -33.654
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: 9, replica: 2
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -400.089097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.089097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.772873 (E_RNA)
where:
Base-Base interactions energy: -284.240
where: short stacking energy: -120.976
Base-Backbone interact. energy: -0.666
local terms energy: -115.866531
where:
bonds (distance) C4'-P energy: -22.494
bonds (distance) P-C4' energy: -19.834
flat angles C4'-P-C4' energy: -28.728
flat angles P-C4'-P energy: -20.268
tors. eta vs tors. theta energy: -24.542
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: 10, replica: 10
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -385.836351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.836351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.992212 (E_RNA)
where:
Base-Base interactions energy: -278.957
where: short stacking energy: -107.263
Base-Backbone interact. energy: -1.910
local terms energy: -105.124831
where:
bonds (distance) C4'-P energy: -18.139
bonds (distance) P-C4' energy: -29.742
flat angles C4'-P-C4' energy: -25.725
flat angles P-C4'-P energy: -15.737
tors. eta vs tors. theta energy: -15.781
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -532.194314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.194314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.682341 (E_RNA)
where:
Base-Base interactions energy: -370.330
where: short stacking energy: -148.641
Base-Backbone interact. energy: -1.867
local terms energy: -160.485877
where:
bonds (distance) C4'-P energy: -28.609
bonds (distance) P-C4' energy: -36.056
flat angles C4'-P-C4' energy: -33.233
flat angles P-C4'-P energy: -25.029
tors. eta vs tors. theta energy: -37.559
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -504.219656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.219656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.724274 (E_RNA)
where:
Base-Base interactions energy: -344.838
where: short stacking energy: -139.004
Base-Backbone interact. energy: -1.115
local terms energy: -158.771191
where:
bonds (distance) C4'-P energy: -34.292
bonds (distance) P-C4' energy: -30.109
flat angles C4'-P-C4' energy: -30.150
flat angles P-C4'-P energy: -22.996
tors. eta vs tors. theta energy: -41.224
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: 3, replica: 3
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -533.049713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.049713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.177659 (E_RNA)
where:
Base-Base interactions energy: -373.661
where: short stacking energy: -147.638
Base-Backbone interact. energy: 1.392
local terms energy: -160.909188
where:
bonds (distance) C4'-P energy: -31.785
bonds (distance) P-C4' energy: -33.954
flat angles C4'-P-C4' energy: -28.022
flat angles P-C4'-P energy: -25.524
tors. eta vs tors. theta energy: -41.625
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -486.198536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.198536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.518461 (E_RNA)
where:
Base-Base interactions energy: -327.181
where: short stacking energy: -124.982
Base-Backbone interact. energy: -0.288
local terms energy: -159.050142
where:
bonds (distance) C4'-P energy: -32.316
bonds (distance) P-C4' energy: -28.670
flat angles C4'-P-C4' energy: -36.492
flat angles P-C4'-P energy: -24.981
tors. eta vs tors. theta energy: -36.591
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -489.502292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.502292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.867387 (E_RNA)
where:
Base-Base interactions energy: -324.462
where: short stacking energy: -131.046
Base-Backbone interact. energy: -1.545
local terms energy: -163.860922
where:
bonds (distance) C4'-P energy: -27.823
bonds (distance) P-C4' energy: -36.281
flat angles C4'-P-C4' energy: -36.169
flat angles P-C4'-P energy: -20.469
tors. eta vs tors. theta energy: -43.118
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: 4
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -484.438915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.438915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.074792 (E_RNA)
where:
Base-Base interactions energy: -330.400
where: short stacking energy: -127.680
Base-Backbone interact. energy: -0.798
local terms energy: -153.876826
where:
bonds (distance) C4'-P energy: -30.897
bonds (distance) P-C4' energy: -36.755
flat angles C4'-P-C4' energy: -35.447
flat angles P-C4'-P energy: -16.655
tors. eta vs tors. theta energy: -34.122
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -449.009090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.009090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.349316 (E_RNA)
where:
Base-Base interactions energy: -304.058
where: short stacking energy: -126.075
Base-Backbone interact. energy: -0.593
local terms energy: -144.697991
where:
bonds (distance) C4'-P energy: -23.420
bonds (distance) P-C4' energy: -27.058
flat angles C4'-P-C4' energy: -40.286
flat angles P-C4'-P energy: -20.641
tors. eta vs tors. theta energy: -33.292
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: 8, replica: 5
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -435.906311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.906311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.118160 (E_RNA)
where:
Base-Base interactions energy: -305.901
where: short stacking energy: -117.196
Base-Backbone interact. energy: 1.288
local terms energy: -131.504866
where:
bonds (distance) C4'-P energy: -29.722
bonds (distance) P-C4' energy: -27.428
flat angles C4'-P-C4' energy: -30.961
flat angles P-C4'-P energy: -15.757
tors. eta vs tors. theta energy: -27.637
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -405.230524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.230524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.775022 (E_RNA)
where:
Base-Base interactions energy: -278.906
where: short stacking energy: -98.465
Base-Backbone interact. energy: 2.424
local terms energy: -129.293427
where:
bonds (distance) C4'-P energy: -31.791
bonds (distance) P-C4' energy: -29.731
flat angles C4'-P-C4' energy: -31.803
flat angles P-C4'-P energy: -19.154
tors. eta vs tors. theta energy: -16.814
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -418.170806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.170806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.558682 (E_RNA)
where:
Base-Base interactions energy: -293.893
where: short stacking energy: -113.546
Base-Backbone interact. energy: 1.224
local terms energy: -125.889584
where:
bonds (distance) C4'-P energy: -20.250
bonds (distance) P-C4' energy: -26.236
flat angles C4'-P-C4' energy: -19.801
flat angles P-C4'-P energy: -22.055
tors. eta vs tors. theta energy: -37.549
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: 1, replica: 7
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -552.445737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.445737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.926043 (E_RNA)
where:
Base-Base interactions energy: -388.411
where: short stacking energy: -144.275
Base-Backbone interact. energy: 0.779
local terms energy: -165.293495
where:
bonds (distance) C4'-P energy: -35.795
bonds (distance) P-C4' energy: -29.837
flat angles C4'-P-C4' energy: -37.152
flat angles P-C4'-P energy: -21.851
tors. eta vs tors. theta energy: -40.658
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -541.798896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.798896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.110467 (E_RNA)
where:
Base-Base interactions energy: -376.624
where: short stacking energy: -147.914
Base-Backbone interact. energy: -1.105
local terms energy: -164.381862
where:
bonds (distance) C4'-P energy: -28.015
bonds (distance) P-C4' energy: -33.145
flat angles C4'-P-C4' energy: -36.598
flat angles P-C4'-P energy: -25.911
tors. eta vs tors. theta energy: -40.713
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: 6
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -519.281830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.281830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.839432 (E_RNA)
where:
Base-Base interactions energy: -352.401
where: short stacking energy: -144.052
Base-Backbone interact. energy: -0.930
local terms energy: -167.508111
where:
bonds (distance) C4'-P energy: -30.327
bonds (distance) P-C4' energy: -37.145
flat angles C4'-P-C4' energy: -36.334
flat angles P-C4'-P energy: -18.536
tors. eta vs tors. theta energy: -45.167
Dist. restrs. and SS energy: 1.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -481.364567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.364567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.270825 (E_RNA)
where:
Base-Base interactions energy: -321.276
where: short stacking energy: -131.414
Base-Backbone interact. energy: -2.216
local terms energy: -158.779570
where:
bonds (distance) C4'-P energy: -29.570
bonds (distance) P-C4' energy: -34.354
flat angles C4'-P-C4' energy: -36.309
flat angles P-C4'-P energy: -21.272
tors. eta vs tors. theta energy: -37.275
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -472.542406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.542406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.605881 (E_RNA)
where:
Base-Base interactions energy: -324.714
where: short stacking energy: -121.342
Base-Backbone interact. energy: -0.358
local terms energy: -147.533374
where:
bonds (distance) C4'-P energy: -32.095
bonds (distance) P-C4' energy: -30.866
flat angles C4'-P-C4' energy: -33.791
flat angles P-C4'-P energy: -19.955
tors. eta vs tors. theta energy: -30.826
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: 6, replica: 9
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -477.575720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.575720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.111847 (E_RNA)
where:
Base-Base interactions energy: -332.107
where: short stacking energy: -142.154
Base-Backbone interact. energy: -0.177
local terms energy: -145.828277
where:
bonds (distance) C4'-P energy: -23.787
bonds (distance) P-C4' energy: -29.901
flat angles C4'-P-C4' energy: -33.547
flat angles P-C4'-P energy: -19.077
tors. eta vs tors. theta energy: -39.517
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -433.108698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.108698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.268711 (E_RNA)
where:
Base-Base interactions energy: -295.553
where: short stacking energy: -105.033
Base-Backbone interact. energy: 0.806
local terms energy: -138.521001
where:
bonds (distance) C4'-P energy: -31.419
bonds (distance) P-C4' energy: -35.481
flat angles C4'-P-C4' energy: -22.792
flat angles P-C4'-P energy: -14.890
tors. eta vs tors. theta energy: -33.939
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: 10
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -410.689335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.689335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.757434 (E_RNA)
where:
Base-Base interactions energy: -295.738
where: short stacking energy: -109.989
Base-Backbone interact. energy: 2.986
local terms energy: -119.004799
where:
bonds (distance) C4'-P energy: -24.669
bonds (distance) P-C4' energy: -29.758
flat angles C4'-P-C4' energy: -28.009
flat angles P-C4'-P energy: -14.776
tors. eta vs tors. theta energy: -21.793
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: 5
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -415.141520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.141520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.159782 (E_RNA)
where:
Base-Base interactions energy: -297.783
where: short stacking energy: -106.070
Base-Backbone interact. energy: -0.166
local terms energy: -117.210773
where:
bonds (distance) C4'-P energy: -24.333
bonds (distance) P-C4' energy: -23.119
flat angles C4'-P-C4' energy: -29.836
flat angles P-C4'-P energy: -18.598
tors. eta vs tors. theta energy: -21.325
Dist. restrs. and SS energy: 0.018 (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: 2
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -414.520781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.520781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.874573 (E_RNA)
where:
Base-Base interactions energy: -278.041
where: short stacking energy: -103.107
Base-Backbone interact. energy: -0.688
local terms energy: -137.145969
where:
bonds (distance) C4'-P energy: -21.016
bonds (distance) P-C4' energy: -39.803
flat angles C4'-P-C4' energy: -32.425
flat angles P-C4'-P energy: -21.849
tors. eta vs tors. theta energy: -22.052
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: 1, replica: 3
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -549.308060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.308060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.538299 (E_RNA)
where:
Base-Base interactions energy: -383.694
where: short stacking energy: -155.675
Base-Backbone interact. energy: -0.980
local terms energy: -164.864916
where:
bonds (distance) C4'-P energy: -29.785
bonds (distance) P-C4' energy: -31.632
flat angles C4'-P-C4' energy: -36.535
flat angles P-C4'-P energy: -23.481
tors. eta vs tors. theta energy: -43.432
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: 7
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -543.148693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.148693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.964982 (E_RNA)
where:
Base-Base interactions energy: -380.675
where: short stacking energy: -147.050
Base-Backbone interact. energy: -0.535
local terms energy: -162.755566
where:
bonds (distance) C4'-P energy: -25.411
bonds (distance) P-C4' energy: -37.643
flat angles C4'-P-C4' energy: -37.057
flat angles P-C4'-P energy: -25.390
tors. eta vs tors. theta energy: -37.255
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: 3, replica: 6
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -519.258955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.258955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.434233 (E_RNA)
where:
Base-Base interactions energy: -350.172
where: short stacking energy: -146.018
Base-Backbone interact. energy: -1.551
local terms energy: -167.710794
where:
bonds (distance) C4'-P energy: -27.440
bonds (distance) P-C4' energy: -34.400
flat angles C4'-P-C4' energy: -37.605
flat angles P-C4'-P energy: -23.209
tors. eta vs tors. theta energy: -45.057
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: 8
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -478.910969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.910969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.442935 (E_RNA)
where:
Base-Base interactions energy: -332.494
where: short stacking energy: -120.578
Base-Backbone interact. energy: -0.447
local terms energy: -146.501777
where:
bonds (distance) C4'-P energy: -35.930
bonds (distance) P-C4' energy: -25.292
flat angles C4'-P-C4' energy: -30.603
flat angles P-C4'-P energy: -19.895
tors. eta vs tors. theta energy: -34.782
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: 5, replica: 9
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -486.548334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.548334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.883340 (E_RNA)
where:
Base-Base interactions energy: -331.897
where: short stacking energy: -146.819
Base-Backbone interact. energy: -0.760
local terms energy: -154.226266
where:
bonds (distance) C4'-P energy: -29.123
bonds (distance) P-C4' energy: -30.768
flat angles C4'-P-C4' energy: -31.922
flat angles P-C4'-P energy: -23.148
tors. eta vs tors. theta energy: -39.266
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -446.867036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.867036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.664427 (E_RNA)
where:
Base-Base interactions energy: -306.790
where: short stacking energy: -116.406
Base-Backbone interact. energy: -0.738
local terms energy: -140.136529
where:
bonds (distance) C4'-P energy: -32.378
bonds (distance) P-C4' energy: -29.433
flat angles C4'-P-C4' energy: -28.152
flat angles P-C4'-P energy: -21.483
tors. eta vs tors. theta energy: -28.692
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: 10
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -437.037374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.037374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.566266 (E_RNA)
where:
Base-Base interactions energy: -299.221
where: short stacking energy: -119.746
Base-Backbone interact. energy: -1.586
local terms energy: -136.758851
where:
bonds (distance) C4'-P energy: -24.597
bonds (distance) P-C4' energy: -32.464
flat angles C4'-P-C4' energy: -26.174
flat angles P-C4'-P energy: -21.591
tors. eta vs tors. theta energy: -31.932
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -436.264781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.264781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.815111 (E_RNA)
where:
Base-Base interactions energy: -302.073
where: short stacking energy: -118.822
Base-Backbone interact. energy: 0.189
local terms energy: -134.931174
where:
bonds (distance) C4'-P energy: -25.209
bonds (distance) P-C4' energy: -24.071
flat angles C4'-P-C4' energy: -35.997
flat angles P-C4'-P energy: -16.894
tors. eta vs tors. theta energy: -32.760
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: 5
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -433.213120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.213120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.940888 (E_RNA)
where:
Base-Base interactions energy: -289.891
where: short stacking energy: -111.128
Base-Backbone interact. energy: -0.946
local terms energy: -143.103802
where:
bonds (distance) C4'-P energy: -26.584
bonds (distance) P-C4' energy: -33.780
flat angles C4'-P-C4' energy: -33.378
flat angles P-C4'-P energy: -19.981
tors. eta vs tors. theta energy: -29.381
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -394.534861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.534861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.345489 (E_RNA)
where:
Base-Base interactions energy: -278.259
where: short stacking energy: -98.752
Base-Backbone interact. energy: -1.179
local terms energy: -115.906879
where:
bonds (distance) C4'-P energy: -18.412
bonds (distance) P-C4' energy: -18.802
flat angles C4'-P-C4' energy: -30.955
flat angles P-C4'-P energy: -25.912
tors. eta vs tors. theta energy: -21.826
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: 1, replica: 3
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -540.722691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.722691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.792067 (E_RNA)
where:
Base-Base interactions energy: -378.861
where: short stacking energy: -151.093
Base-Backbone interact. energy: -1.378
local terms energy: -160.553699
where:
bonds (distance) C4'-P energy: -29.214
bonds (distance) P-C4' energy: -34.330
flat angles C4'-P-C4' energy: -37.039
flat angles P-C4'-P energy: -22.730
tors. eta vs tors. theta energy: -37.241
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -517.699243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.699243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.385300 (E_RNA)
where:
Base-Base interactions energy: -345.800
where: short stacking energy: -143.559
Base-Backbone interact. energy: -0.539
local terms energy: -172.046645
where:
bonds (distance) C4'-P energy: -35.103
bonds (distance) P-C4' energy: -33.658
flat angles C4'-P-C4' energy: -35.573
flat angles P-C4'-P energy: -25.097
tors. eta vs tors. theta energy: -42.616
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: 3, replica: 7
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -521.461189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.461189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.698145 (E_RNA)
where:
Base-Base interactions energy: -373.293
where: short stacking energy: -153.959
Base-Backbone interact. energy: -0.227
local terms energy: -148.178386
where:
bonds (distance) C4'-P energy: -30.729
bonds (distance) P-C4' energy: -28.973
flat angles C4'-P-C4' energy: -33.456
flat angles P-C4'-P energy: -14.405
tors. eta vs tors. theta energy: -40.615
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: 8
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -492.143591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.143591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.491719 (E_RNA)
where:
Base-Base interactions energy: -344.721
where: short stacking energy: -141.454
Base-Backbone interact. energy: -0.138
local terms energy: -147.632846
where:
bonds (distance) C4'-P energy: -25.895
bonds (distance) P-C4' energy: -31.504
flat angles C4'-P-C4' energy: -34.064
flat angles P-C4'-P energy: -16.021
tors. eta vs tors. theta energy: -40.148
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -468.534007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.534007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.745178 (E_RNA)
where:
Base-Base interactions energy: -331.151
where: short stacking energy: -138.125
Base-Backbone interact. energy: -0.265
local terms energy: -137.329137
where:
bonds (distance) C4'-P energy: -21.308
bonds (distance) P-C4' energy: -26.455
flat angles C4'-P-C4' energy: -32.304
flat angles P-C4'-P energy: -17.625
tors. eta vs tors. theta energy: -39.637
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: 6, replica: 1
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -465.588249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.588249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.176055 (E_RNA)
where:
Base-Base interactions energy: -311.112
where: short stacking energy: -117.785
Base-Backbone interact. energy: -1.059
local terms energy: -154.005397
where:
bonds (distance) C4'-P energy: -34.884
bonds (distance) P-C4' energy: -32.359
flat angles C4'-P-C4' energy: -35.002
flat angles P-C4'-P energy: -19.925
tors. eta vs tors. theta energy: -31.835
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -442.269655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.269655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.782800 (E_RNA)
where:
Base-Base interactions energy: -312.143
where: short stacking energy: -114.487
Base-Backbone interact. energy: 0.377
local terms energy: -132.016055
where:
bonds (distance) C4'-P energy: -30.232
bonds (distance) P-C4' energy: -33.323
flat angles C4'-P-C4' energy: -20.919
flat angles P-C4'-P energy: -17.740
tors. eta vs tors. theta energy: -29.801
Dist. restrs. and SS energy: 1.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -429.510268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.510268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.878778 (E_RNA)
where:
Base-Base interactions energy: -286.502
where: short stacking energy: -118.828
Base-Backbone interact. energy: -1.296
local terms energy: -142.080510
where:
bonds (distance) C4'-P energy: -35.873
bonds (distance) P-C4' energy: -24.333
flat angles C4'-P-C4' energy: -36.246
flat angles P-C4'-P energy: -13.385
tors. eta vs tors. theta energy: -32.244
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -418.533792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.533792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.017404 (E_RNA)
where:
Base-Base interactions energy: -283.848
where: short stacking energy: -105.219
Base-Backbone interact. energy: -0.448
local terms energy: -134.720951
where:
bonds (distance) C4'-P energy: -26.944
bonds (distance) P-C4' energy: -31.702
flat angles C4'-P-C4' energy: -29.713
flat angles P-C4'-P energy: -18.944
tors. eta vs tors. theta energy: -27.418
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: 10, replica: 2
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -404.228033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.228033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.438854 (E_RNA)
where:
Base-Base interactions energy: -280.796
where: short stacking energy: -116.443
Base-Backbone interact. energy: -3.018
local terms energy: -124.625470
where:
bonds (distance) C4'-P energy: -20.630
bonds (distance) P-C4' energy: -32.460
flat angles C4'-P-C4' energy: -27.301
flat angles P-C4'-P energy: -16.398
tors. eta vs tors. theta energy: -27.836
Dist. restrs. and SS energy: 4.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -559.900038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.900038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.248404 (E_RNA)
where:
Base-Base interactions energy: -391.587
where: short stacking energy: -152.500
Base-Backbone interact. energy: -0.816
local terms energy: -167.845447
where:
bonds (distance) C4'-P energy: -31.722
bonds (distance) P-C4' energy: -39.687
flat angles C4'-P-C4' energy: -35.682
flat angles P-C4'-P energy: -18.078
tors. eta vs tors. theta energy: -42.677
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -514.061141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.061141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.276069 (E_RNA)
where:
Base-Base interactions energy: -336.662
where: short stacking energy: -138.878
Base-Backbone interact. energy: -2.906
local terms energy: -174.707740
where:
bonds (distance) C4'-P energy: -35.060
bonds (distance) P-C4' energy: -30.423
flat angles C4'-P-C4' energy: -38.035
flat angles P-C4'-P energy: -26.474
tors. eta vs tors. theta energy: -44.717
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: 7
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -526.940109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.940109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.585045 (E_RNA)
where:
Base-Base interactions energy: -372.613
where: short stacking energy: -151.735
Base-Backbone interact. energy: -0.134
local terms energy: -154.837774
where:
bonds (distance) C4'-P energy: -28.373
bonds (distance) P-C4' energy: -33.710
flat angles C4'-P-C4' energy: -32.251
flat angles P-C4'-P energy: -18.780
tors. eta vs tors. theta energy: -41.724
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: 366
Temperature: 1.050000
Total energy: -483.673456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.673456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.011885 (E_RNA)
where:
Base-Base interactions energy: -334.194
where: short stacking energy: -128.748
Base-Backbone interact. energy: -2.249
local terms energy: -147.569422
where:
bonds (distance) C4'-P energy: -25.534
bonds (distance) P-C4' energy: -35.812
flat angles C4'-P-C4' energy: -32.625
flat angles P-C4'-P energy: -20.811
tors. eta vs tors. theta energy: -32.787
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: 5, replica: 9
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -467.477779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.477779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.784755 (E_RNA)
where:
Base-Base interactions energy: -319.696
where: short stacking energy: -123.753
Base-Backbone interact. energy: 0.322
local terms energy: -148.410038
where:
bonds (distance) C4'-P energy: -29.271
bonds (distance) P-C4' energy: -32.636
flat angles C4'-P-C4' energy: -30.903
flat angles P-C4'-P energy: -21.032
tors. eta vs tors. theta energy: -34.568
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -436.146070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.146070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.815545 (E_RNA)
where:
Base-Base interactions energy: -296.365
where: short stacking energy: -110.627
Base-Backbone interact. energy: -1.286
local terms energy: -143.165031
where:
bonds (distance) C4'-P energy: -33.519
bonds (distance) P-C4' energy: -29.021
flat angles C4'-P-C4' energy: -31.217
flat angles P-C4'-P energy: -17.872
tors. eta vs tors. theta energy: -31.537
Dist. restrs. and SS energy: 4.669 (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: 4
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -450.792664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.792664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.542084 (E_RNA)
where:
Base-Base interactions energy: -301.536
where: short stacking energy: -129.626
Base-Backbone interact. energy: -0.602
local terms energy: -149.404202
where:
bonds (distance) C4'-P energy: -30.919
bonds (distance) P-C4' energy: -31.798
flat angles C4'-P-C4' energy: -33.160
flat angles P-C4'-P energy: -17.603
tors. eta vs tors. theta energy: -35.925
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: 10
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -428.227866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.227866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.845648 (E_RNA)
where:
Base-Base interactions energy: -291.175
where: short stacking energy: -120.441
Base-Backbone interact. energy: -0.694
local terms energy: -136.976480
where:
bonds (distance) C4'-P energy: -25.182
bonds (distance) P-C4' energy: -30.999
flat angles C4'-P-C4' energy: -29.045
flat angles P-C4'-P energy: -25.135
tors. eta vs tors. theta energy: -26.615
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: 2
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -401.787073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.787073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.317381 (E_RNA)
where:
Base-Base interactions energy: -273.512
where: short stacking energy: -108.392
Base-Backbone interact. energy: 0.522
local terms energy: -135.326672
where:
bonds (distance) C4'-P energy: -28.842
bonds (distance) P-C4' energy: -19.885
flat angles C4'-P-C4' energy: -36.004
flat angles P-C4'-P energy: -21.472
tors. eta vs tors. theta energy: -29.124
Dist. restrs. and SS energy: 6.530 (S_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: 366
Temperature: 1.350000
Total energy: -397.911740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.911740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.098930 (E_RNA)
where:
Base-Base interactions energy: -264.865
where: short stacking energy: -108.576
Base-Backbone interact. energy: -0.661
local terms energy: -133.572771
where:
bonds (distance) C4'-P energy: -32.035
bonds (distance) P-C4' energy: -25.477
flat angles C4'-P-C4' energy: -28.473
flat angles P-C4'-P energy: -25.974
tors. eta vs tors. theta energy: -21.614
Dist. restrs. and SS energy: 1.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -561.392973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.392973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.782495 (E_RNA)
where:
Base-Base interactions energy: -394.894
where: short stacking energy: -158.914
Base-Backbone interact. energy: 0.662
local terms energy: -167.550382
where:
bonds (distance) C4'-P energy: -29.946
bonds (distance) P-C4' energy: -35.983
flat angles C4'-P-C4' energy: -35.519
flat angles P-C4'-P energy: -27.556
tors. eta vs tors. theta energy: -38.547
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: 2, replica: 7
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -531.932293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.932293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.039665 (E_RNA)
where:
Base-Base interactions energy: -364.217
where: short stacking energy: -142.460
Base-Backbone interact. energy: -1.128
local terms energy: -166.694869
where:
bonds (distance) C4'-P energy: -35.542
bonds (distance) P-C4' energy: -32.041
flat angles C4'-P-C4' energy: -38.860
flat angles P-C4'-P energy: -24.695
tors. eta vs tors. theta energy: -35.556
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: 3, replica: 6
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -514.509943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.509943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.853672 (E_RNA)
where:
Base-Base interactions energy: -346.461
where: short stacking energy: -142.980
Base-Backbone interact. energy: 0.230
local terms energy: -168.623455
where:
bonds (distance) C4'-P energy: -33.932
bonds (distance) P-C4' energy: -32.407
flat angles C4'-P-C4' energy: -37.790
flat angles P-C4'-P energy: -22.963
tors. eta vs tors. theta energy: -41.531
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -493.777161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.777161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.154862 (E_RNA)
where:
Base-Base interactions energy: -334.311
where: short stacking energy: -138.255
Base-Backbone interact. energy: -0.353
local terms energy: -159.491425
where:
bonds (distance) C4'-P energy: -34.676
bonds (distance) P-C4' energy: -14.837
flat angles C4'-P-C4' energy: -34.990
flat angles P-C4'-P energy: -29.751
tors. eta vs tors. theta energy: -45.238
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -476.234856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.234856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.240265 (E_RNA)
where:
Base-Base interactions energy: -325.945
where: short stacking energy: -125.042
Base-Backbone interact. energy: 1.732
local terms energy: -152.027135
where:
bonds (distance) C4'-P energy: -31.895
bonds (distance) P-C4' energy: -37.367
flat angles C4'-P-C4' energy: -34.709
flat angles P-C4'-P energy: -10.996
tors. eta vs tors. theta energy: -37.060
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -488.006122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.006122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.509684 (E_RNA)
where:
Base-Base interactions energy: -336.194
where: short stacking energy: -136.367
Base-Backbone interact. energy: -0.567
local terms energy: -151.748964
where:
bonds (distance) C4'-P energy: -33.779
bonds (distance) P-C4' energy: -26.025
flat angles C4'-P-C4' energy: -32.565
flat angles P-C4'-P energy: -17.840
tors. eta vs tors. theta energy: -41.541
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: 367
Temperature: 1.200000
Total energy: -436.359354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.359354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.756201 (E_RNA)
where:
Base-Base interactions energy: -294.312
where: short stacking energy: -117.792
Base-Backbone interact. energy: 0.487
local terms energy: -142.930871
where:
bonds (distance) C4'-P energy: -28.307
bonds (distance) P-C4' energy: -34.149
flat angles C4'-P-C4' energy: -36.418
flat angles P-C4'-P energy: -18.469
tors. eta vs tors. theta energy: -25.587
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: 8, replica: 2
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -442.448226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.448226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.808358 (E_RNA)
where:
Base-Base interactions energy: -296.063
where: short stacking energy: -124.330
Base-Backbone interact. energy: -0.283
local terms energy: -151.462393
where:
bonds (distance) C4'-P energy: -31.451
bonds (distance) P-C4' energy: -28.210
flat angles C4'-P-C4' energy: -25.717
flat angles P-C4'-P energy: -31.358
tors. eta vs tors. theta energy: -34.727
Dist. restrs. and SS energy: 5.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -422.152517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.152517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.301405 (E_RNA)
where:
Base-Base interactions energy: -298.968
where: short stacking energy: -117.174
Base-Backbone interact. energy: -0.223
local terms energy: -123.110391
where:
bonds (distance) C4'-P energy: -24.636
bonds (distance) P-C4' energy: -21.524
flat angles C4'-P-C4' energy: -28.593
flat angles P-C4'-P energy: -19.667
tors. eta vs tors. theta energy: -28.692
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -401.944754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.944754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.100414 (E_RNA)
where:
Base-Base interactions energy: -285.000
where: short stacking energy: -104.848
Base-Backbone interact. energy: -0.424
local terms energy: -116.676979
where:
bonds (distance) C4'-P energy: -26.124
bonds (distance) P-C4' energy: -17.501
flat angles C4'-P-C4' energy: -28.511
flat angles P-C4'-P energy: -19.505
tors. eta vs tors. theta energy: -25.037
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -557.449464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.449464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.861576 (E_RNA)
where:
Base-Base interactions energy: -393.729
where: short stacking energy: -156.291
Base-Backbone interact. energy: -0.372
local terms energy: -163.760980
where:
bonds (distance) C4'-P energy: -31.895
bonds (distance) P-C4' energy: -36.771
flat angles C4'-P-C4' energy: -37.765
flat angles P-C4'-P energy: -16.237
tors. eta vs tors. theta energy: -41.093
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: 7
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -550.861418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.861418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.748878 (E_RNA)
where:
Base-Base interactions energy: -383.076
where: short stacking energy: -149.114
Base-Backbone interact. energy: -0.974
local terms energy: -167.698302
where:
bonds (distance) C4'-P energy: -35.716
bonds (distance) P-C4' energy: -32.863
flat angles C4'-P-C4' energy: -38.067
flat angles P-C4'-P energy: -22.935
tors. eta vs tors. theta energy: -38.118
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: 3, replica: 6
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -516.674723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.674723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.300971 (E_RNA)
where:
Base-Base interactions energy: -359.955
where: short stacking energy: -138.545
Base-Backbone interact. energy: -0.567
local terms energy: -156.778539
where:
bonds (distance) C4'-P energy: -31.080
bonds (distance) P-C4' energy: -30.366
flat angles C4'-P-C4' energy: -34.442
flat angles P-C4'-P energy: -21.458
tors. eta vs tors. theta energy: -39.432
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: 4, replica: 9
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -507.482563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.482563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.607482 (E_RNA)
where:
Base-Base interactions energy: -346.077
where: short stacking energy: -130.542
Base-Backbone interact. energy: 0.073
local terms energy: -161.603165
where:
bonds (distance) C4'-P energy: -34.285
bonds (distance) P-C4' energy: -29.799
flat angles C4'-P-C4' energy: -35.660
flat angles P-C4'-P energy: -21.130
tors. eta vs tors. theta energy: -40.729
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: 5, replica: 8
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -466.143256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.143256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.258087 (E_RNA)
where:
Base-Base interactions energy: -312.584
where: short stacking energy: -116.067
Base-Backbone interact. energy: 0.926
local terms energy: -154.600082
where:
bonds (distance) C4'-P energy: -33.705
bonds (distance) P-C4' energy: -30.039
flat angles C4'-P-C4' energy: -30.412
flat angles P-C4'-P energy: -29.146
tors. eta vs tors. theta energy: -31.298
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -457.180959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.180959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.692810 (E_RNA)
where:
Base-Base interactions energy: -318.154
where: short stacking energy: -134.028
Base-Backbone interact. energy: 2.809
local terms energy: -142.348019
where:
bonds (distance) C4'-P energy: -26.708
bonds (distance) P-C4' energy: -26.326
flat angles C4'-P-C4' energy: -35.089
flat angles P-C4'-P energy: -21.166
tors. eta vs tors. theta energy: -33.059
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -474.041185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.041185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.524443 (E_RNA)
where:
Base-Base interactions energy: -317.493
where: short stacking energy: -134.528
Base-Backbone interact. energy: -0.551
local terms energy: -156.479882
where:
bonds (distance) C4'-P energy: -27.442
bonds (distance) P-C4' energy: -35.956
flat angles C4'-P-C4' energy: -33.616
flat angles P-C4'-P energy: -16.372
tors. eta vs tors. theta energy: -43.095
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -416.674664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.674664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.117986 (E_RNA)
where:
Base-Base interactions energy: -285.836
where: short stacking energy: -101.459
Base-Backbone interact. energy: 0.448
local terms energy: -131.729821
where:
bonds (distance) C4'-P energy: -24.561
bonds (distance) P-C4' energy: -33.373
flat angles C4'-P-C4' energy: -32.760
flat angles P-C4'-P energy: -11.307
tors. eta vs tors. theta energy: -29.729
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: 10
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -426.408167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.408167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.639815 (E_RNA)
where:
Base-Base interactions energy: -286.513
where: short stacking energy: -110.862
Base-Backbone interact. energy: 0.920
local terms energy: -141.046934
where:
bonds (distance) C4'-P energy: -32.554
bonds (distance) P-C4' energy: -32.020
flat angles C4'-P-C4' energy: -31.552
flat angles P-C4'-P energy: -18.270
tors. eta vs tors. theta energy: -26.651
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: 10, replica: 5
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -363.972987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.972987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.621146 (E_RNA)
where:
Base-Base interactions energy: -261.810
where: short stacking energy: -105.120
Base-Backbone interact. energy: -1.482
local terms energy: -101.328675
where:
bonds (distance) C4'-P energy: -23.967
bonds (distance) P-C4' energy: -21.098
flat angles C4'-P-C4' energy: -19.070
flat angles P-C4'-P energy: -12.963
tors. eta vs tors. theta energy: -24.231
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: 1, replica: 3
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -583.054252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.054252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.435154 (E_RNA)
where:
Base-Base interactions energy: -396.177
where: short stacking energy: -162.883
Base-Backbone interact. energy: -1.037
local terms energy: -186.221693
where:
bonds (distance) C4'-P energy: -35.314
bonds (distance) P-C4' energy: -36.439
flat angles C4'-P-C4' energy: -40.553
flat angles P-C4'-P energy: -27.380
tors. eta vs tors. theta energy: -46.535
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: 7
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -559.704864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.704864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.509825 (E_RNA)
where:
Base-Base interactions energy: -395.357
where: short stacking energy: -154.036
Base-Backbone interact. energy: -0.924
local terms energy: -164.229602
where:
bonds (distance) C4'-P energy: -36.909
bonds (distance) P-C4' energy: -32.558
flat angles C4'-P-C4' energy: -35.384
flat angles P-C4'-P energy: -22.314
tors. eta vs tors. theta energy: -37.064
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -514.135302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.135302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.611438 (E_RNA)
where:
Base-Base interactions energy: -361.873
where: short stacking energy: -144.764
Base-Backbone interact. energy: -1.452
local terms energy: -151.286612
where:
bonds (distance) C4'-P energy: -37.713
bonds (distance) P-C4' energy: -28.015
flat angles C4'-P-C4' energy: -28.790
flat angles P-C4'-P energy: -12.637
tors. eta vs tors. theta energy: -44.132
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: 9
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -503.733210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.733210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.102718 (E_RNA)
where:
Base-Base interactions energy: -344.412
where: short stacking energy: -139.714
Base-Backbone interact. energy: 0.620
local terms energy: -160.310391
where:
bonds (distance) C4'-P energy: -28.701
bonds (distance) P-C4' energy: -38.395
flat angles C4'-P-C4' energy: -31.573
flat angles P-C4'-P energy: -20.288
tors. eta vs tors. theta energy: -41.354
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -492.742604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.742604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.985317 (E_RNA)
where:
Base-Base interactions energy: -335.264
where: short stacking energy: -128.213
Base-Backbone interact. energy: -0.255
local terms energy: -157.465888
where:
bonds (distance) C4'-P energy: -33.145
bonds (distance) P-C4' energy: -31.892
flat angles C4'-P-C4' energy: -31.409
flat angles P-C4'-P energy: -23.181
tors. eta vs tors. theta energy: -37.838
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -470.360899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.360899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.349536 (E_RNA)
where:
Base-Base interactions energy: -317.129
where: short stacking energy: -127.911
Base-Backbone interact. energy: -0.400
local terms energy: -153.821235
where:
bonds (distance) C4'-P energy: -28.357
bonds (distance) P-C4' energy: -34.036
flat angles C4'-P-C4' energy: -32.477
flat angles P-C4'-P energy: -18.499
tors. eta vs tors. theta energy: -40.452
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: 7, replica: 1
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -460.651737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.651737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.137176 (E_RNA)
where:
Base-Base interactions energy: -319.162
where: short stacking energy: -126.624
Base-Backbone interact. energy: -0.879
local terms energy: -141.096019
where:
bonds (distance) C4'-P energy: -26.782
bonds (distance) P-C4' energy: -37.507
flat angles C4'-P-C4' energy: -26.980
flat angles P-C4'-P energy: -21.838
tors. eta vs tors. theta energy: -27.989
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: 369
Temperature: 1.250000
Total energy: -431.262390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.262390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.416599 (E_RNA)
where:
Base-Base interactions energy: -297.461
where: short stacking energy: -113.911
Base-Backbone interact. energy: -0.838
local terms energy: -133.117184
where:
bonds (distance) C4'-P energy: -25.028
bonds (distance) P-C4' energy: -25.928
flat angles C4'-P-C4' energy: -28.622
flat angles P-C4'-P energy: -25.011
tors. eta vs tors. theta energy: -28.528
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: 9, replica: 10
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -396.557826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.557826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.543645 (E_RNA)
where:
Base-Base interactions energy: -285.007
where: short stacking energy: -116.208
Base-Backbone interact. energy: -0.511
local terms energy: -115.025556
where:
bonds (distance) C4'-P energy: -17.335
bonds (distance) P-C4' energy: -18.743
flat angles C4'-P-C4' energy: -24.425
flat angles P-C4'-P energy: -24.989
tors. eta vs tors. theta energy: -29.533
Dist. restrs. and SS energy: 3.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -343.998128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.998128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.798403 (E_RNA)
where:
Base-Base interactions energy: -232.346
where: short stacking energy: -92.530
Base-Backbone interact. energy: 0.238
local terms energy: -114.690731
where:
bonds (distance) C4'-P energy: -29.153
bonds (distance) P-C4' energy: -29.535
flat angles C4'-P-C4' energy: -26.704
flat angles P-C4'-P energy: -10.408
tors. eta vs tors. theta energy: -18.892
Dist. restrs. and SS energy: 2.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -556.892828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.892828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.291450 (E_RNA)
where:
Base-Base interactions energy: -383.499
where: short stacking energy: -149.466
Base-Backbone interact. energy: -1.654
local terms energy: -172.138533
where:
bonds (distance) C4'-P energy: -33.654
bonds (distance) P-C4' energy: -34.217
flat angles C4'-P-C4' energy: -33.166
flat angles P-C4'-P energy: -25.978
tors. eta vs tors. theta energy: -45.124
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: 370
Temperature: 0.950000
Total energy: -539.544328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.544328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.465933 (E_RNA)
where:
Base-Base interactions energy: -391.202
where: short stacking energy: -147.833
Base-Backbone interact. energy: -0.727
local terms energy: -148.537210
where:
bonds (distance) C4'-P energy: -26.901
bonds (distance) P-C4' energy: -32.984
flat angles C4'-P-C4' energy: -33.445
flat angles P-C4'-P energy: -22.492
tors. eta vs tors. theta energy: -32.715
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -530.479655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.479655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.113562 (E_RNA)
where:
Base-Base interactions energy: -375.990
where: short stacking energy: -146.949
Base-Backbone interact. energy: -0.185
local terms energy: -154.938668
where:
bonds (distance) C4'-P energy: -32.117
bonds (distance) P-C4' energy: -27.877
flat angles C4'-P-C4' energy: -29.674
flat angles P-C4'-P energy: -20.817
tors. eta vs tors. theta energy: -44.454
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: 4, replica: 6
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -511.944068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.944068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.874937 (E_RNA)
where:
Base-Base interactions energy: -359.379
where: short stacking energy: -147.664
Base-Backbone interact. energy: -1.725
local terms energy: -151.771380
where:
bonds (distance) C4'-P energy: -27.029
bonds (distance) P-C4' energy: -31.772
flat angles C4'-P-C4' energy: -32.738
flat angles P-C4'-P energy: -21.545
tors. eta vs tors. theta energy: -38.687
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: 8
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -480.154482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.154482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.501503 (E_RNA)
where:
Base-Base interactions energy: -333.432
where: short stacking energy: -137.718
Base-Backbone interact. energy: -0.217
local terms energy: -146.852444
where:
bonds (distance) C4'-P energy: -28.861
bonds (distance) P-C4' energy: -32.932
flat angles C4'-P-C4' energy: -30.578
flat angles P-C4'-P energy: -17.547
tors. eta vs tors. theta energy: -36.935
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -468.406744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.406744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.098348 (E_RNA)
where:
Base-Base interactions energy: -329.244
where: short stacking energy: -132.864
Base-Backbone interact. energy: -0.628
local terms energy: -139.226236
where:
bonds (distance) C4'-P energy: -28.845
bonds (distance) P-C4' energy: -24.244
flat angles C4'-P-C4' energy: -30.582
flat angles P-C4'-P energy: -23.319
tors. eta vs tors. theta energy: -32.236
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -448.391142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.391142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.812224 (E_RNA)
where:
Base-Base interactions energy: -297.818
where: short stacking energy: -105.859
Base-Backbone interact. energy: -2.211
local terms energy: -148.783719
where:
bonds (distance) C4'-P energy: -33.756
bonds (distance) P-C4' energy: -35.317
flat angles C4'-P-C4' energy: -34.654
flat angles P-C4'-P energy: -20.334
tors. eta vs tors. theta energy: -24.723
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -440.194917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.194917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.594572 (E_RNA)
where:
Base-Base interactions energy: -297.795
where: short stacking energy: -125.381
Base-Backbone interact. energy: 1.135
local terms energy: -143.935372
where:
bonds (distance) C4'-P energy: -29.030
bonds (distance) P-C4' energy: -26.764
flat angles C4'-P-C4' energy: -34.566
flat angles P-C4'-P energy: -23.391
tors. eta vs tors. theta energy: -30.184
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: 9, replica: 10
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -420.324439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.324439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.626665 (E_RNA)
where:
Base-Base interactions energy: -294.680
where: short stacking energy: -131.051
Base-Backbone interact. energy: -0.668
local terms energy: -133.278448
where:
bonds (distance) C4'-P energy: -25.719
bonds (distance) P-C4' energy: -22.789
flat angles C4'-P-C4' energy: -25.117
flat angles P-C4'-P energy: -21.514
tors. eta vs tors. theta energy: -38.139
Dist. restrs. and SS energy: 8.302 (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: 5
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -389.983476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.983476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.612744 (E_RNA)
where:
Base-Base interactions energy: -266.500
where: short stacking energy: -103.600
Base-Backbone interact. energy: -0.714
local terms energy: -128.398982
where:
bonds (distance) C4'-P energy: -22.442
bonds (distance) P-C4' energy: -29.390
flat angles C4'-P-C4' energy: -31.897
flat angles P-C4'-P energy: -18.903
tors. eta vs tors. theta energy: -25.768
Dist. restrs. and SS energy: 5.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -559.866149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.866149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.059118 (E_RNA)
where:
Base-Base interactions energy: -397.551
where: short stacking energy: -156.884
Base-Backbone interact. energy: 0.217
local terms energy: -162.724763
where:
bonds (distance) C4'-P energy: -33.430
bonds (distance) P-C4' energy: -33.162
flat angles C4'-P-C4' energy: -28.327
flat angles P-C4'-P energy: -23.889
tors. eta vs tors. theta energy: -43.918
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: 9
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -532.109533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.109533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.332003 (E_RNA)
where:
Base-Base interactions energy: -366.387
where: short stacking energy: -151.053
Base-Backbone interact. energy: -0.534
local terms energy: -165.411345
where:
bonds (distance) C4'-P energy: -28.905
bonds (distance) P-C4' energy: -31.899
flat angles C4'-P-C4' energy: -36.999
flat angles P-C4'-P energy: -23.530
tors. eta vs tors. theta energy: -44.079
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -518.272690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.272690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.640580 (E_RNA)
where:
Base-Base interactions energy: -373.804
where: short stacking energy: -141.032
Base-Backbone interact. energy: -0.544
local terms energy: -144.292745
where:
bonds (distance) C4'-P energy: -31.878
bonds (distance) P-C4' energy: -28.368
flat angles C4'-P-C4' energy: -35.904
flat angles P-C4'-P energy: -15.797
tors. eta vs tors. theta energy: -32.346
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -512.182675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.182675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.477910 (E_RNA)
where:
Base-Base interactions energy: -345.556
where: short stacking energy: -137.365
Base-Backbone interact. energy: 1.112
local terms energy: -169.033340
where:
bonds (distance) C4'-P energy: -36.441
bonds (distance) P-C4' energy: -32.729
flat angles C4'-P-C4' energy: -37.708
flat angles P-C4'-P energy: -22.277
tors. eta vs tors. theta energy: -39.878
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: 5, replica: 8
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -474.861684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.861684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.328621 (E_RNA)
where:
Base-Base interactions energy: -332.442
where: short stacking energy: -136.421
Base-Backbone interact. energy: -0.451
local terms energy: -142.435636
where:
bonds (distance) C4'-P energy: -31.698
bonds (distance) P-C4' energy: -29.858
flat angles C4'-P-C4' energy: -24.706
flat angles P-C4'-P energy: -16.287
tors. eta vs tors. theta energy: -39.886
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: 2
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -464.269575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.269575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.577369 (E_RNA)
where:
Base-Base interactions energy: -310.392
where: short stacking energy: -127.172
Base-Backbone interact. energy: -2.336
local terms energy: -151.849422
where:
bonds (distance) C4'-P energy: -27.531
bonds (distance) P-C4' energy: -32.609
flat angles C4'-P-C4' energy: -33.299
flat angles P-C4'-P energy: -15.873
tors. eta vs tors. theta energy: -42.538
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: 4
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -435.986960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.986960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.215903 (E_RNA)
where:
Base-Base interactions energy: -288.431
where: short stacking energy: -109.678
Base-Backbone interact. energy: 0.295
local terms energy: -148.080168
where:
bonds (distance) C4'-P energy: -31.007
bonds (distance) P-C4' energy: -28.236
flat angles C4'-P-C4' energy: -32.319
flat angles P-C4'-P energy: -19.806
tors. eta vs tors. theta energy: -36.712
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -406.047837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.047837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.631331 (E_RNA)
where:
Base-Base interactions energy: -276.967
where: short stacking energy: -118.818
Base-Backbone interact. energy: -1.494
local terms energy: -134.169940
where:
bonds (distance) C4'-P energy: -30.945
bonds (distance) P-C4' energy: -27.222
flat angles C4'-P-C4' energy: -30.493
flat angles P-C4'-P energy: -16.661
tors. eta vs tors. theta energy: -28.849
Dist. restrs. and SS energy: 6.583 (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: 1
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -413.967861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.967861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.054335 (E_RNA)
where:
Base-Base interactions energy: -288.595
where: short stacking energy: -115.451
Base-Backbone interact. energy: -0.540
local terms energy: -124.919167
where:
bonds (distance) C4'-P energy: -24.455
bonds (distance) P-C4' energy: -26.141
flat angles C4'-P-C4' energy: -30.696
flat angles P-C4'-P energy: -13.323
tors. eta vs tors. theta energy: -30.303
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: 10, replica: 5
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -417.651577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.651577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.291342 (E_RNA)
where:
Base-Base interactions energy: -280.654
where: short stacking energy: -101.428
Base-Backbone interact. energy: -0.110
local terms energy: -142.527992
where:
bonds (distance) C4'-P energy: -30.886
bonds (distance) P-C4' energy: -34.252
flat angles C4'-P-C4' energy: -28.702
flat angles P-C4'-P energy: -22.432
tors. eta vs tors. theta energy: -26.257
Dist. restrs. and SS energy: 5.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -557.045934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.045934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.062277 (E_RNA)
where:
Base-Base interactions energy: -398.888
where: short stacking energy: -151.142
Base-Backbone interact. energy: -0.547
local terms energy: -157.627023
where:
bonds (distance) C4'-P energy: -34.368
bonds (distance) P-C4' energy: -32.285
flat angles C4'-P-C4' energy: -29.762
flat angles P-C4'-P energy: -18.932
tors. eta vs tors. theta energy: -42.280
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: 2, replica: 9
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -535.356018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.356018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.378832 (E_RNA)
where:
Base-Base interactions energy: -365.011
where: short stacking energy: -147.279
Base-Backbone interact. energy: 2.311
local terms energy: -173.678961
where:
bonds (distance) C4'-P energy: -34.447
bonds (distance) P-C4' energy: -29.876
flat angles C4'-P-C4' energy: -39.104
flat angles P-C4'-P energy: -26.209
tors. eta vs tors. theta energy: -44.044
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: 3, replica: 7
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -524.439950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.439950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.548104 (E_RNA)
where:
Base-Base interactions energy: -367.953
where: short stacking energy: -146.495
Base-Backbone interact. energy: -1.092
local terms energy: -155.503385
where:
bonds (distance) C4'-P energy: -30.300
bonds (distance) P-C4' energy: -32.854
flat angles C4'-P-C4' energy: -39.517
flat angles P-C4'-P energy: -17.689
tors. eta vs tors. theta energy: -35.144
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: 6
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -489.839605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.839605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.586614 (E_RNA)
where:
Base-Base interactions energy: -348.760
where: short stacking energy: -126.897
Base-Backbone interact. energy: -0.515
local terms energy: -142.312017
where:
bonds (distance) C4'-P energy: -29.159
bonds (distance) P-C4' energy: -34.432
flat angles C4'-P-C4' energy: -32.664
flat angles P-C4'-P energy: -15.547
tors. eta vs tors. theta energy: -30.511
Dist. restrs. and SS energy: 1.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -483.677408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.677408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.978511 (E_RNA)
where:
Base-Base interactions energy: -337.924
where: short stacking energy: -132.048
Base-Backbone interact. energy: -0.353
local terms energy: -145.701886
where:
bonds (distance) C4'-P energy: -26.242
bonds (distance) P-C4' energy: -34.614
flat angles C4'-P-C4' energy: -30.791
flat angles P-C4'-P energy: -20.243
tors. eta vs tors. theta energy: -33.811
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: 6, replica: 2
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -472.193950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.193950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.449560 (E_RNA)
where:
Base-Base interactions energy: -321.994
where: short stacking energy: -128.936
Base-Backbone interact. energy: -0.993
local terms energy: -149.462565
where:
bonds (distance) C4'-P energy: -28.153
bonds (distance) P-C4' energy: -29.268
flat angles C4'-P-C4' energy: -37.189
flat angles P-C4'-P energy: -19.069
tors. eta vs tors. theta energy: -35.783
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -429.965274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.965274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.081968 (E_RNA)
where:
Base-Base interactions energy: -301.941
where: short stacking energy: -125.707
Base-Backbone interact. energy: 5.251
local terms energy: -133.391715
where:
bonds (distance) C4'-P energy: -23.293
bonds (distance) P-C4' energy: -30.333
flat angles C4'-P-C4' energy: -30.905
flat angles P-C4'-P energy: -17.277
tors. eta vs tors. theta energy: -31.584
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: 8, replica: 10
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -422.778346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.778346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.073804 (E_RNA)
where:
Base-Base interactions energy: -297.096
where: short stacking energy: -125.610
Base-Backbone interact. energy: -1.159
local terms energy: -131.819013
where:
bonds (distance) C4'-P energy: -22.086
bonds (distance) P-C4' energy: -29.197
flat angles C4'-P-C4' energy: -27.713
flat angles P-C4'-P energy: -20.869
tors. eta vs tors. theta energy: -31.955
Dist. restrs. and SS energy: 7.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -427.868766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.868766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.230968 (E_RNA)
where:
Base-Base interactions energy: -291.080
where: short stacking energy: -106.442
Base-Backbone interact. energy: -1.175
local terms energy: -135.976126
where:
bonds (distance) C4'-P energy: -30.761
bonds (distance) P-C4' energy: -24.267
flat angles C4'-P-C4' energy: -31.017
flat angles P-C4'-P energy: -16.904
tors. eta vs tors. theta energy: -33.028
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -385.867360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.867360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.633774 (E_RNA)
where:
Base-Base interactions energy: -270.675
where: short stacking energy: -109.081
Base-Backbone interact. energy: -0.657
local terms energy: -120.301056
where:
bonds (distance) C4'-P energy: -36.180
bonds (distance) P-C4' energy: -20.315
flat angles C4'-P-C4' energy: -20.285
flat angles P-C4'-P energy: -11.229
tors. eta vs tors. theta energy: -32.292
Dist. restrs. and SS energy: 5.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -555.332057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.332057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.921269 (E_RNA)
where:
Base-Base interactions energy: -391.305
where: short stacking energy: -154.287
Base-Backbone interact. energy: -1.248
local terms energy: -163.368105
where:
bonds (distance) C4'-P energy: -25.777
bonds (distance) P-C4' energy: -37.258
flat angles C4'-P-C4' energy: -30.778
flat angles P-C4'-P energy: -24.643
tors. eta vs tors. theta energy: -44.912
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: 2, replica: 7
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -536.126134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.126134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.698030 (E_RNA)
where:
Base-Base interactions energy: -380.301
where: short stacking energy: -155.988
Base-Backbone interact. energy: 2.673
local terms energy: -159.069952
where:
bonds (distance) C4'-P energy: -26.478
bonds (distance) P-C4' energy: -34.108
flat angles C4'-P-C4' energy: -38.795
flat angles P-C4'-P energy: -22.231
tors. eta vs tors. theta energy: -37.458
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: 9
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -524.530743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.530743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.193201 (E_RNA)
where:
Base-Base interactions energy: -356.796
where: short stacking energy: -145.749
Base-Backbone interact. energy: 0.707
local terms energy: -169.104404
where:
bonds (distance) C4'-P energy: -32.207
bonds (distance) P-C4' energy: -39.001
flat angles C4'-P-C4' energy: -33.301
flat angles P-C4'-P energy: -23.526
tors. eta vs tors. theta energy: -41.070
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: 373
Temperature: 1.050000
Total energy: -496.082728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.082728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.298071 (E_RNA)
where:
Base-Base interactions energy: -336.770
where: short stacking energy: -126.223
Base-Backbone interact. energy: 0.161
local terms energy: -160.689171
where:
bonds (distance) C4'-P energy: -34.450
bonds (distance) P-C4' energy: -33.666
flat angles C4'-P-C4' energy: -35.292
flat angles P-C4'-P energy: -22.271
tors. eta vs tors. theta energy: -35.010
Dist. restrs. and SS energy: 1.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -470.891265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.891265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.400273 (E_RNA)
where:
Base-Base interactions energy: -325.100
where: short stacking energy: -134.637
Base-Backbone interact. energy: -1.096
local terms energy: -145.204507
where:
bonds (distance) C4'-P energy: -26.857
bonds (distance) P-C4' energy: -32.878
flat angles C4'-P-C4' energy: -32.715
flat angles P-C4'-P energy: -18.255
tors. eta vs tors. theta energy: -34.500
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: 4
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -420.974416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.974416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.021717 (E_RNA)
where:
Base-Base interactions energy: -276.543
where: short stacking energy: -110.607
Base-Backbone interact. energy: -0.717
local terms energy: -144.762048
where:
bonds (distance) C4'-P energy: -32.738
bonds (distance) P-C4' energy: -23.985
flat angles C4'-P-C4' energy: -38.650
flat angles P-C4'-P energy: -17.552
tors. eta vs tors. theta energy: -31.837
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: 2
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -454.938087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.938087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.227121 (E_RNA)
where:
Base-Base interactions energy: -324.672
where: short stacking energy: -121.129
Base-Backbone interact. energy: -0.481
local terms energy: -130.074452
where:
bonds (distance) C4'-P energy: -18.528
bonds (distance) P-C4' energy: -29.817
flat angles C4'-P-C4' energy: -38.749
flat angles P-C4'-P energy: -17.851
tors. eta vs tors. theta energy: -25.129
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: 373
Temperature: 1.250000
Total energy: -397.054612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.054612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.471000 (E_RNA)
where:
Base-Base interactions energy: -289.325
where: short stacking energy: -120.857
Base-Backbone interact. energy: -0.536
local terms energy: -111.609957
where:
bonds (distance) C4'-P energy: -22.808
bonds (distance) P-C4' energy: -22.810
flat angles C4'-P-C4' energy: -30.757
flat angles P-C4'-P energy: -10.134
tors. eta vs tors. theta energy: -25.102
Dist. restrs. and SS energy: 4.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -428.463165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.463165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.786908 (E_RNA)
where:
Base-Base interactions energy: -293.650
where: short stacking energy: -108.773
Base-Backbone interact. energy: -0.344
local terms energy: -134.793566
where:
bonds (distance) C4'-P energy: -32.261
bonds (distance) P-C4' energy: -24.941
flat angles C4'-P-C4' energy: -29.582
flat angles P-C4'-P energy: -18.504
tors. eta vs tors. theta energy: -29.506
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: 10, replica: 5
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -387.130641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.130641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.772423 (E_RNA)
where:
Base-Base interactions energy: -275.274
where: short stacking energy: -112.074
Base-Backbone interact. energy: -0.511
local terms energy: -121.986998
where:
bonds (distance) C4'-P energy: -16.441
bonds (distance) P-C4' energy: -28.212
flat angles C4'-P-C4' energy: -33.481
flat angles P-C4'-P energy: -17.571
tors. eta vs tors. theta energy: -26.281
Dist. restrs. and SS energy: 10.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -562.785879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.785879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.249221 (E_RNA)
where:
Base-Base interactions energy: -391.313
where: short stacking energy: -153.271
Base-Backbone interact. energy: -1.311
local terms energy: -170.625477
where:
bonds (distance) C4'-P energy: -30.181
bonds (distance) P-C4' energy: -36.823
flat angles C4'-P-C4' energy: -36.116
flat angles P-C4'-P energy: -22.060
tors. eta vs tors. theta energy: -45.445
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: 7
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -536.685107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.685107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.329767 (E_RNA)
where:
Base-Base interactions energy: -374.509
where: short stacking energy: -149.621
Base-Backbone interact. energy: -0.896
local terms energy: -161.924014
where:
bonds (distance) C4'-P energy: -35.740
bonds (distance) P-C4' energy: -33.702
flat angles C4'-P-C4' energy: -34.486
flat angles P-C4'-P energy: -19.090
tors. eta vs tors. theta energy: -38.907
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: 3, replica: 9
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -524.509796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.509796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.340710 (E_RNA)
where:
Base-Base interactions energy: -354.924
where: short stacking energy: -150.441
Base-Backbone interact. energy: -1.123
local terms energy: -169.293941
where:
bonds (distance) C4'-P energy: -30.406
bonds (distance) P-C4' energy: -34.006
flat angles C4'-P-C4' energy: -36.556
flat angles P-C4'-P energy: -22.564
tors. eta vs tors. theta energy: -45.761
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: 6
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -530.640809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.640809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.470554 (E_RNA)
where:
Base-Base interactions energy: -366.469
where: short stacking energy: -145.514
Base-Backbone interact. energy: -0.483
local terms energy: -164.518445
where:
bonds (distance) C4'-P energy: -32.390
bonds (distance) P-C4' energy: -34.627
flat angles C4'-P-C4' energy: -36.474
flat angles P-C4'-P energy: -20.853
tors. eta vs tors. theta energy: -40.175
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: 5, replica: 8
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -461.854972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.854972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.086846 (E_RNA)
where:
Base-Base interactions energy: -320.461
where: short stacking energy: -121.257
Base-Backbone interact. energy: -1.577
local terms energy: -140.048857
where:
bonds (distance) C4'-P energy: -21.234
bonds (distance) P-C4' energy: -34.029
flat angles C4'-P-C4' energy: -29.625
flat angles P-C4'-P energy: -23.238
tors. eta vs tors. theta energy: -31.922
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -426.208837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.208837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.331936 (E_RNA)
where:
Base-Base interactions energy: -289.983
where: short stacking energy: -99.833
Base-Backbone interact. energy: -0.455
local terms energy: -135.893515
where:
bonds (distance) C4'-P energy: -27.288
bonds (distance) P-C4' energy: -34.178
flat angles C4'-P-C4' energy: -28.449
flat angles P-C4'-P energy: -23.416
tors. eta vs tors. theta energy: -22.563
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: 7, replica: 2
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -443.392997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.392997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.203714 (E_RNA)
where:
Base-Base interactions energy: -300.221
where: short stacking energy: -115.811
Base-Backbone interact. energy: 2.874
local terms energy: -146.856895
where:
bonds (distance) C4'-P energy: -29.995
bonds (distance) P-C4' energy: -32.788
flat angles C4'-P-C4' energy: -31.710
flat angles P-C4'-P energy: -15.725
tors. eta vs tors. theta energy: -36.639
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: 374
Temperature: 1.250000
Total energy: -413.134341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.134341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.507172 (E_RNA)
where:
Base-Base interactions energy: -287.354
where: short stacking energy: -105.237
Base-Backbone interact. energy: -1.452
local terms energy: -130.700858
where:
bonds (distance) C4'-P energy: -30.163
bonds (distance) P-C4' energy: -31.136
flat angles C4'-P-C4' energy: -27.974
flat angles P-C4'-P energy: -17.562
tors. eta vs tors. theta energy: -23.867
Dist. restrs. and SS energy: 6.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -407.442920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.442920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.447210 (E_RNA)
where:
Base-Base interactions energy: -286.522
where: short stacking energy: -120.465
Base-Backbone interact. energy: 2.592
local terms energy: -129.516927
where:
bonds (distance) C4'-P energy: -23.669
bonds (distance) P-C4' energy: -29.842
flat angles C4'-P-C4' energy: -26.376
flat angles P-C4'-P energy: -12.896
tors. eta vs tors. theta energy: -36.734
Dist. restrs. and SS energy: 6.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -396.176277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.176277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.886697 (E_RNA)
where:
Base-Base interactions energy: -271.767
where: short stacking energy: -99.757
Base-Backbone interact. energy: -0.628
local terms energy: -124.491796
where:
bonds (distance) C4'-P energy: -22.579
bonds (distance) P-C4' energy: -26.973
flat angles C4'-P-C4' energy: -27.747
flat angles P-C4'-P energy: -18.650
tors. eta vs tors. theta energy: -28.542
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -569.637218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.637218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.989772 (E_RNA)
where:
Base-Base interactions energy: -398.658
where: short stacking energy: -167.311
Base-Backbone interact. energy: -1.610
local terms energy: -169.721473
where:
bonds (distance) C4'-P energy: -30.289
bonds (distance) P-C4' energy: -34.732
flat angles C4'-P-C4' energy: -38.141
flat angles P-C4'-P energy: -22.568
tors. eta vs tors. theta energy: -43.992
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: 9
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -546.356906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.356906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.189021 (E_RNA)
where:
Base-Base interactions energy: -368.483
where: short stacking energy: -150.536
Base-Backbone interact. energy: -0.755
local terms energy: -177.951402
where:
bonds (distance) C4'-P energy: -34.869
bonds (distance) P-C4' energy: -36.972
flat angles C4'-P-C4' energy: -39.749
flat angles P-C4'-P energy: -23.917
tors. eta vs tors. theta energy: -42.445
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: 3, replica: 7
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -510.509979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.509979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.042065 (E_RNA)
where:
Base-Base interactions energy: -344.770
where: short stacking energy: -142.314
Base-Backbone interact. energy: -1.195
local terms energy: -165.077151
where:
bonds (distance) C4'-P energy: -38.376
bonds (distance) P-C4' energy: -29.324
flat angles C4'-P-C4' energy: -36.930
flat angles P-C4'-P energy: -24.001
tors. eta vs tors. theta energy: -36.446
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: 6
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -512.983947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.983947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.580199 (E_RNA)
where:
Base-Base interactions energy: -350.447
where: short stacking energy: -144.487
Base-Backbone interact. energy: 0.752
local terms energy: -163.884894
where:
bonds (distance) C4'-P energy: -38.599
bonds (distance) P-C4' energy: -28.280
flat angles C4'-P-C4' energy: -32.057
flat angles P-C4'-P energy: -23.915
tors. eta vs tors. theta energy: -41.034
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -490.894089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.894089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.043193 (E_RNA)
where:
Base-Base interactions energy: -344.470
where: short stacking energy: -136.033
Base-Backbone interact. energy: -0.138
local terms energy: -146.435642
where:
bonds (distance) C4'-P energy: -27.618
bonds (distance) P-C4' energy: -29.288
flat angles C4'-P-C4' energy: -32.422
flat angles P-C4'-P energy: -20.615
tors. eta vs tors. theta energy: -36.493
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: 6, replica: 4
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -441.703085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.703085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.102028 (E_RNA)
where:
Base-Base interactions energy: -320.848
where: short stacking energy: -123.060
Base-Backbone interact. energy: -1.349
local terms energy: -119.905153
where:
bonds (distance) C4'-P energy: -19.588
bonds (distance) P-C4' energy: -25.352
flat angles C4'-P-C4' energy: -33.625
flat angles P-C4'-P energy: -16.330
tors. eta vs tors. theta energy: -25.011
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -429.962262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.962262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.529130 (E_RNA)
where:
Base-Base interactions energy: -281.015
where: short stacking energy: -115.540
Base-Backbone interact. energy: -1.368
local terms energy: -148.146067
where:
bonds (distance) C4'-P energy: -24.126
bonds (distance) P-C4' energy: -32.720
flat angles C4'-P-C4' energy: -32.452
flat angles P-C4'-P energy: -25.812
tors. eta vs tors. theta energy: -33.036
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: 5
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -409.807617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.807617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.455295 (E_RNA)
where:
Base-Base interactions energy: -284.251
where: short stacking energy: -109.414
Base-Backbone interact. energy: 1.979
local terms energy: -140.182865
where:
bonds (distance) C4'-P energy: -22.001
bonds (distance) P-C4' energy: -31.783
flat angles C4'-P-C4' energy: -33.418
flat angles P-C4'-P energy: -25.738
tors. eta vs tors. theta energy: -27.243
Dist. restrs. and SS energy: 12.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -388.677550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.677550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.073153 (E_RNA)
where:
Base-Base interactions energy: -277.871
where: short stacking energy: -106.707
Base-Backbone interact. energy: 0.811
local terms energy: -116.012415
where:
bonds (distance) C4'-P energy: -29.715
bonds (distance) P-C4' energy: -22.535
flat angles C4'-P-C4' energy: -27.668
flat angles P-C4'-P energy: -19.463
tors. eta vs tors. theta energy: -16.631
Dist. restrs. and SS energy: 4.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -392.147198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.147198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.927899 (E_RNA)
where:
Base-Base interactions energy: -275.257
where: short stacking energy: -111.927
Base-Backbone interact. energy: -0.149
local terms energy: -117.522519
where:
bonds (distance) C4'-P energy: -18.648
bonds (distance) P-C4' energy: -33.416
flat angles C4'-P-C4' energy: -22.470
flat angles P-C4'-P energy: -13.930
tors. eta vs tors. theta energy: -29.059
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: 9
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -548.891294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.891294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.269779 (E_RNA)
where:
Base-Base interactions energy: -373.298
where: short stacking energy: -150.631
Base-Backbone interact. energy: -0.184
local terms energy: -175.788175
where:
bonds (distance) C4'-P energy: -34.891
bonds (distance) P-C4' energy: -36.444
flat angles C4'-P-C4' energy: -38.934
flat angles P-C4'-P energy: -17.066
tors. eta vs tors. theta energy: -48.453
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: 3
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -543.231413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.231413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.405823 (E_RNA)
where:
Base-Base interactions energy: -377.356
where: short stacking energy: -150.921
Base-Backbone interact. energy: -1.101
local terms energy: -164.948703
where:
bonds (distance) C4'-P energy: -26.967
bonds (distance) P-C4' energy: -33.080
flat angles C4'-P-C4' energy: -34.749
flat angles P-C4'-P energy: -23.945
tors. eta vs tors. theta energy: -46.208
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: 6
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -521.904396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.904396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.050403 (E_RNA)
where:
Base-Base interactions energy: -359.567
where: short stacking energy: -147.085
Base-Backbone interact. energy: 2.198
local terms energy: -165.682063
where:
bonds (distance) C4'-P energy: -35.254
bonds (distance) P-C4' energy: -29.340
flat angles C4'-P-C4' energy: -36.312
flat angles P-C4'-P energy: -22.418
tors. eta vs tors. theta energy: -42.358
Dist. restrs. and SS energy: 1.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -512.637792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.637792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.409188 (E_RNA)
where:
Base-Base interactions energy: -352.427
where: short stacking energy: -137.149
Base-Backbone interact. energy: -0.738
local terms energy: -160.244516
where:
bonds (distance) C4'-P energy: -35.844
bonds (distance) P-C4' energy: -34.140
flat angles C4'-P-C4' energy: -35.048
flat angles P-C4'-P energy: -18.442
tors. eta vs tors. theta energy: -36.770
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -484.770389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.770389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.214407 (E_RNA)
where:
Base-Base interactions energy: -330.448
where: short stacking energy: -128.442
Base-Backbone interact. energy: -0.062
local terms energy: -154.704933
where:
bonds (distance) C4'-P energy: -30.857
bonds (distance) P-C4' energy: -33.359
flat angles C4'-P-C4' energy: -36.204
flat angles P-C4'-P energy: -20.551
tors. eta vs tors. theta energy: -33.734
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -446.191059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.191059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.336552 (E_RNA)
where:
Base-Base interactions energy: -316.822
where: short stacking energy: -126.809
Base-Backbone interact. energy: -0.914
local terms energy: -128.600243
where:
bonds (distance) C4'-P energy: -18.802
bonds (distance) P-C4' energy: -29.978
flat angles C4'-P-C4' energy: -30.945
flat angles P-C4'-P energy: -15.379
tors. eta vs tors. theta energy: -33.497
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -436.736901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.736901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.245330 (E_RNA)
where:
Base-Base interactions energy: -306.172
where: short stacking energy: -114.950
Base-Backbone interact. energy: -0.166
local terms energy: -130.907017
where:
bonds (distance) C4'-P energy: -26.946
bonds (distance) P-C4' energy: -20.794
flat angles C4'-P-C4' energy: -32.540
flat angles P-C4'-P energy: -19.646
tors. eta vs tors. theta energy: -30.981
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -409.512008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.512008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.614411 (E_RNA)
where:
Base-Base interactions energy: -274.307
where: short stacking energy: -110.843
Base-Backbone interact. energy: -1.751
local terms energy: -142.556773
where:
bonds (distance) C4'-P energy: -31.289
bonds (distance) P-C4' energy: -35.318
flat angles C4'-P-C4' energy: -29.958
flat angles P-C4'-P energy: -19.290
tors. eta vs tors. theta energy: -26.702
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: 9, replica: 10
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -424.074152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.074152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.648238 (E_RNA)
where:
Base-Base interactions energy: -286.183
where: short stacking energy: -104.531
Base-Backbone interact. energy: -0.550
local terms energy: -137.915542
where:
bonds (distance) C4'-P energy: -31.628
bonds (distance) P-C4' energy: -37.544
flat angles C4'-P-C4' energy: -27.842
flat angles P-C4'-P energy: -15.785
tors. eta vs tors. theta energy: -25.116
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: 10, replica: 1
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -397.043664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.043664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.592069 (E_RNA)
where:
Base-Base interactions energy: -282.674
where: short stacking energy: -111.034
Base-Backbone interact. energy: -0.426
local terms energy: -114.491488
where:
bonds (distance) C4'-P energy: -18.813
bonds (distance) P-C4' energy: -28.954
flat angles C4'-P-C4' energy: -22.318
flat angles P-C4'-P energy: -13.969
tors. eta vs tors. theta energy: -30.437
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: 9
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -543.187990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.187990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.819347 (E_RNA)
where:
Base-Base interactions energy: -369.545
where: short stacking energy: -158.305
Base-Backbone interact. energy: -0.508
local terms energy: -173.766139
where:
bonds (distance) C4'-P energy: -32.042
bonds (distance) P-C4' energy: -37.088
flat angles C4'-P-C4' energy: -39.044
flat angles P-C4'-P energy: -21.252
tors. eta vs tors. theta energy: -44.341
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: 2, replica: 6
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -545.038322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.038322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.267280 (E_RNA)
where:
Base-Base interactions energy: -375.567
where: short stacking energy: -150.800
Base-Backbone interact. energy: -0.039
local terms energy: -170.661553
where:
bonds (distance) C4'-P energy: -32.991
bonds (distance) P-C4' energy: -31.618
flat angles C4'-P-C4' energy: -35.956
flat angles P-C4'-P energy: -25.039
tors. eta vs tors. theta energy: -45.057
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -527.536601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.536601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.972728 (E_RNA)
where:
Base-Base interactions energy: -368.401
where: short stacking energy: -143.807
Base-Backbone interact. energy: -0.828
local terms energy: -158.744087
where:
bonds (distance) C4'-P energy: -30.715
bonds (distance) P-C4' energy: -31.710
flat angles C4'-P-C4' energy: -34.582
flat angles P-C4'-P energy: -21.039
tors. eta vs tors. theta energy: -40.699
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -521.206291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.206291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.717752 (E_RNA)
where:
Base-Base interactions energy: -367.626
where: short stacking energy: -139.468
Base-Backbone interact. energy: -0.888
local terms energy: -153.203530
where:
bonds (distance) C4'-P energy: -27.149
bonds (distance) P-C4' energy: -32.770
flat angles C4'-P-C4' energy: -31.703
flat angles P-C4'-P energy: -27.170
tors. eta vs tors. theta energy: -34.412
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -491.179920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.179920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.216793 (E_RNA)
where:
Base-Base interactions energy: -337.356
where: short stacking energy: -141.565
Base-Backbone interact. energy: -0.435
local terms energy: -153.426407
where:
bonds (distance) C4'-P energy: -34.558
bonds (distance) P-C4' energy: -31.367
flat angles C4'-P-C4' energy: -32.795
flat angles P-C4'-P energy: -17.682
tors. eta vs tors. theta energy: -37.024
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -464.756759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.756759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.077037 (E_RNA)
where:
Base-Base interactions energy: -334.367
where: short stacking energy: -141.615
Base-Backbone interact. energy: 4.167
local terms energy: -134.876680
where:
bonds (distance) C4'-P energy: -27.849
bonds (distance) P-C4' energy: -15.636
flat angles C4'-P-C4' energy: -34.493
flat angles P-C4'-P energy: -21.319
tors. eta vs tors. theta energy: -35.580
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: 4
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -449.439741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.439741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.041860 (E_RNA)
where:
Base-Base interactions energy: -311.017
where: short stacking energy: -117.825
Base-Backbone interact. energy: 0.196
local terms energy: -139.220284
where:
bonds (distance) C4'-P energy: -29.673
bonds (distance) P-C4' energy: -22.383
flat angles C4'-P-C4' energy: -34.230
flat angles P-C4'-P energy: -22.944
tors. eta vs tors. theta energy: -29.991
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: 10
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -433.348602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.348602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.751561 (E_RNA)
where:
Base-Base interactions energy: -295.185
where: short stacking energy: -124.078
Base-Backbone interact. energy: -0.607
local terms energy: -137.959153
where:
bonds (distance) C4'-P energy: -29.865
bonds (distance) P-C4' energy: -33.326
flat angles C4'-P-C4' energy: -23.250
flat angles P-C4'-P energy: -19.777
tors. eta vs tors. theta energy: -31.741
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -423.872617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.872617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.977585 (E_RNA)
where:
Base-Base interactions energy: -304.796
where: short stacking energy: -120.024
Base-Backbone interact. energy: -0.862
local terms energy: -124.319492
where:
bonds (distance) C4'-P energy: -24.183
bonds (distance) P-C4' energy: -26.138
flat angles C4'-P-C4' energy: -26.031
flat angles P-C4'-P energy: -14.876
tors. eta vs tors. theta energy: -33.091
Dist. restrs. and SS energy: 6.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -408.668132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.668132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.586445 (E_RNA)
where:
Base-Base interactions energy: -285.072
where: short stacking energy: -108.675
Base-Backbone interact. energy: 0.538
local terms energy: -125.052057
where:
bonds (distance) C4'-P energy: -27.510
bonds (distance) P-C4' energy: -30.037
flat angles C4'-P-C4' energy: -26.831
flat angles P-C4'-P energy: -11.933
tors. eta vs tors. theta energy: -28.742
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: 1, replica: 9
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -536.944568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.944568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.022830 (E_RNA)
where:
Base-Base interactions energy: -358.571
where: short stacking energy: -151.025
Base-Backbone interact. energy: -1.924
local terms energy: -177.527420
where:
bonds (distance) C4'-P energy: -31.783
bonds (distance) P-C4' energy: -36.205
flat angles C4'-P-C4' energy: -37.343
flat angles P-C4'-P energy: -27.022
tors. eta vs tors. theta energy: -45.174
Dist. restrs. and SS energy: 1.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -537.927882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.927882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.027048 (E_RNA)
where:
Base-Base interactions energy: -368.717
where: short stacking energy: -148.602
Base-Backbone interact. energy: -1.341
local terms energy: -168.969397
where:
bonds (distance) C4'-P energy: -34.540
bonds (distance) P-C4' energy: -27.685
flat angles C4'-P-C4' energy: -38.317
flat angles P-C4'-P energy: -25.945
tors. eta vs tors. theta energy: -42.482
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: 3, replica: 3
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -549.414096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.414096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.281337 (E_RNA)
where:
Base-Base interactions energy: -380.613
where: short stacking energy: -150.964
Base-Backbone interact. energy: -0.877
local terms energy: -168.790995
where:
bonds (distance) C4'-P energy: -31.298
bonds (distance) P-C4' energy: -33.605
flat angles C4'-P-C4' energy: -37.296
flat angles P-C4'-P energy: -23.416
tors. eta vs tors. theta energy: -43.177
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -516.844432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.844432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.282286 (E_RNA)
where:
Base-Base interactions energy: -361.214
where: short stacking energy: -138.199
Base-Backbone interact. energy: -0.765
local terms energy: -155.303529
where:
bonds (distance) C4'-P energy: -33.423
bonds (distance) P-C4' energy: -33.796
flat angles C4'-P-C4' energy: -35.481
flat angles P-C4'-P energy: -21.436
tors. eta vs tors. theta energy: -31.168
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -478.548307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.548307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.841457 (E_RNA)
where:
Base-Base interactions energy: -320.123
where: short stacking energy: -141.343
Base-Backbone interact. energy: -0.379
local terms energy: -158.338682
where:
bonds (distance) C4'-P energy: -32.604
bonds (distance) P-C4' energy: -28.675
flat angles C4'-P-C4' energy: -29.392
flat angles P-C4'-P energy: -25.759
tors. eta vs tors. theta energy: -41.909
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: 8
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -450.640769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.640769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.816927 (E_RNA)
where:
Base-Base interactions energy: -299.594
where: short stacking energy: -121.598
Base-Backbone interact. energy: -1.112
local terms energy: -150.110536
where:
bonds (distance) C4'-P energy: -30.158
bonds (distance) P-C4' energy: -32.792
flat angles C4'-P-C4' energy: -31.649
flat angles P-C4'-P energy: -21.227
tors. eta vs tors. theta energy: -34.285
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -450.803645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.803645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.702571 (E_RNA)
where:
Base-Base interactions energy: -309.550
where: short stacking energy: -131.874
Base-Backbone interact. energy: 1.011
local terms energy: -143.163680
where:
bonds (distance) C4'-P energy: -27.586
bonds (distance) P-C4' energy: -28.728
flat angles C4'-P-C4' energy: -32.932
flat angles P-C4'-P energy: -18.851
tors. eta vs tors. theta energy: -35.065
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -423.184928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.184928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.056117 (E_RNA)
where:
Base-Base interactions energy: -295.908
where: short stacking energy: -119.109
Base-Backbone interact. energy: -1.085
local terms energy: -127.062851
where:
bonds (distance) C4'-P energy: -27.754
bonds (distance) P-C4' energy: -19.706
flat angles C4'-P-C4' energy: -26.549
flat angles P-C4'-P energy: -18.535
tors. eta vs tors. theta energy: -34.519
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: 1
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -417.276676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.276676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.553286 (E_RNA)
where:
Base-Base interactions energy: -288.108
where: short stacking energy: -113.088
Base-Backbone interact. energy: -1.032
local terms energy: -128.413228
where:
bonds (distance) C4'-P energy: -11.750
bonds (distance) P-C4' energy: -32.795
flat angles C4'-P-C4' energy: -32.836
flat angles P-C4'-P energy: -16.998
tors. eta vs tors. theta energy: -34.035
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: 5
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -404.053488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.053488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.002458 (E_RNA)
where:
Base-Base interactions energy: -282.136
where: short stacking energy: -107.208
Base-Backbone interact. energy: 2.083
local terms energy: -129.949720
where:
bonds (distance) C4'-P energy: -24.866
bonds (distance) P-C4' energy: -29.038
flat angles C4'-P-C4' energy: -32.748
flat angles P-C4'-P energy: -22.281
tors. eta vs tors. theta energy: -21.017
Dist. restrs. and SS energy: 5.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -542.501861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.501861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.755033 (E_RNA)
where:
Base-Base interactions energy: -368.458
where: short stacking energy: -160.504
Base-Backbone interact. energy: -0.500
local terms energy: -173.797087
where:
bonds (distance) C4'-P energy: -38.033
bonds (distance) P-C4' energy: -27.997
flat angles C4'-P-C4' energy: -37.179
flat angles P-C4'-P energy: -22.895
tors. eta vs tors. theta energy: -47.692
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -551.309625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.309625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.560488 (E_RNA)
where:
Base-Base interactions energy: -383.777
where: short stacking energy: -152.708
Base-Backbone interact. energy: 0.563
local terms energy: -168.346831
where:
bonds (distance) C4'-P energy: -37.347
bonds (distance) P-C4' energy: -32.174
flat angles C4'-P-C4' energy: -33.092
flat angles P-C4'-P energy: -21.521
tors. eta vs tors. theta energy: -44.214
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: 6
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -522.494214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.494214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.399036 (E_RNA)
where:
Base-Base interactions energy: -356.817
where: short stacking energy: -149.879
Base-Backbone interact. energy: -0.731
local terms energy: -165.850485
where:
bonds (distance) C4'-P energy: -32.818
bonds (distance) P-C4' energy: -34.017
flat angles C4'-P-C4' energy: -38.270
flat angles P-C4'-P energy: -23.658
tors. eta vs tors. theta energy: -37.087
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: 2
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -477.279920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.279920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.539922 (E_RNA)
where:
Base-Base interactions energy: -341.366
where: short stacking energy: -117.511
Base-Backbone interact. energy: -1.095
local terms energy: -135.078764
where:
bonds (distance) C4'-P energy: -27.389
bonds (distance) P-C4' energy: -32.068
flat angles C4'-P-C4' energy: -29.497
flat angles P-C4'-P energy: -14.241
tors. eta vs tors. theta energy: -31.883
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: 7
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -490.541756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.541756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.337317 (E_RNA)
where:
Base-Base interactions energy: -345.872
where: short stacking energy: -130.716
Base-Backbone interact. energy: 3.194
local terms energy: -148.659077
where:
bonds (distance) C4'-P energy: -26.431
bonds (distance) P-C4' energy: -39.053
flat angles C4'-P-C4' energy: -30.386
flat angles P-C4'-P energy: -17.852
tors. eta vs tors. theta energy: -34.937
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: 6, replica: 8
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -453.874872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.874872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.327024 (E_RNA)
where:
Base-Base interactions energy: -301.883
where: short stacking energy: -121.040
Base-Backbone interact. energy: 0.181
local terms energy: -152.624876
where:
bonds (distance) C4'-P energy: -32.241
bonds (distance) P-C4' energy: -32.904
flat angles C4'-P-C4' energy: -32.769
flat angles P-C4'-P energy: -22.563
tors. eta vs tors. theta energy: -32.148
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -441.701904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.701904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.719894 (E_RNA)
where:
Base-Base interactions energy: -306.061
where: short stacking energy: -112.435
Base-Backbone interact. energy: -0.833
local terms energy: -135.825812
where:
bonds (distance) C4'-P energy: -30.101
bonds (distance) P-C4' energy: -29.912
flat angles C4'-P-C4' energy: -32.018
flat angles P-C4'-P energy: -13.965
tors. eta vs tors. theta energy: -29.830
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: 1
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -436.787120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.787120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.003262 (E_RNA)
where:
Base-Base interactions energy: -314.356
where: short stacking energy: -117.885
Base-Backbone interact. energy: -0.547
local terms energy: -122.099750
where:
bonds (distance) C4'-P energy: -24.249
bonds (distance) P-C4' energy: -19.291
flat angles C4'-P-C4' energy: -26.521
flat angles P-C4'-P energy: -26.394
tors. eta vs tors. theta energy: -25.644
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: 9, replica: 10
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -421.853949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.853949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.993552 (E_RNA)
where:
Base-Base interactions energy: -303.341
where: short stacking energy: -115.378
Base-Backbone interact. energy: -0.327
local terms energy: -118.324784
where:
bonds (distance) C4'-P energy: -23.547
bonds (distance) P-C4' energy: -23.157
flat angles C4'-P-C4' energy: -27.076
flat angles P-C4'-P energy: -18.288
tors. eta vs tors. theta energy: -26.257
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: 10, replica: 5
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -353.976653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.976653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.636784 (E_RNA)
where:
Base-Base interactions energy: -251.812
where: short stacking energy: -88.193
Base-Backbone interact. energy: 3.532
local terms energy: -106.356008
where:
bonds (distance) C4'-P energy: -21.426
bonds (distance) P-C4' energy: -29.871
flat angles C4'-P-C4' energy: -23.195
flat angles P-C4'-P energy: -15.348
tors. eta vs tors. theta energy: -16.516
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: 9
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -539.474170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.474170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.360841 (E_RNA)
where:
Base-Base interactions energy: -379.023
where: short stacking energy: -161.777
Base-Backbone interact. energy: -0.381
local terms energy: -160.956441
where:
bonds (distance) C4'-P energy: -29.312
bonds (distance) P-C4' energy: -33.156
flat angles C4'-P-C4' energy: -34.102
flat angles P-C4'-P energy: -23.019
tors. eta vs tors. theta energy: -41.367
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -542.552872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.552872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.824958 (E_RNA)
where:
Base-Base interactions energy: -382.386
where: short stacking energy: -146.515
Base-Backbone interact. energy: -1.175
local terms energy: -159.263780
where:
bonds (distance) C4'-P energy: -34.963
bonds (distance) P-C4' energy: -30.512
flat angles C4'-P-C4' energy: -35.230
flat angles P-C4'-P energy: -22.376
tors. eta vs tors. theta energy: -36.183
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -527.529495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.529495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.824708 (E_RNA)
where:
Base-Base interactions energy: -365.684
where: short stacking energy: -147.610
Base-Backbone interact. energy: -0.861
local terms energy: -161.279141
where:
bonds (distance) C4'-P energy: -28.014
bonds (distance) P-C4' energy: -28.669
flat angles C4'-P-C4' energy: -35.750
flat angles P-C4'-P energy: -25.003
tors. eta vs tors. theta energy: -43.844
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: 4, replica: 2
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -499.908100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.908100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.459376 (E_RNA)
where:
Base-Base interactions energy: -330.798
where: short stacking energy: -135.734
Base-Backbone interact. energy: -1.663
local terms energy: -167.998511
where:
bonds (distance) C4'-P energy: -33.131
bonds (distance) P-C4' energy: -31.801
flat angles C4'-P-C4' energy: -37.942
flat angles P-C4'-P energy: -24.532
tors. eta vs tors. theta energy: -40.592
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: 5, replica: 7
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -507.241165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.241165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.457913 (E_RNA)
where:
Base-Base interactions energy: -379.062
where: short stacking energy: -143.260
Base-Backbone interact. energy: -0.937
local terms energy: -127.458290
where:
bonds (distance) C4'-P energy: -22.188
bonds (distance) P-C4' energy: -27.894
flat angles C4'-P-C4' energy: -27.506
flat angles P-C4'-P energy: -13.590
tors. eta vs tors. theta energy: -36.281
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: 8
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -447.182176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.182176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.132898 (E_RNA)
where:
Base-Base interactions energy: -309.289
where: short stacking energy: -124.183
Base-Backbone interact. energy: 0.536
local terms energy: -139.379541
where:
bonds (distance) C4'-P energy: -37.098
bonds (distance) P-C4' energy: -24.691
flat angles C4'-P-C4' energy: -33.930
flat angles P-C4'-P energy: -12.417
tors. eta vs tors. theta energy: -31.243
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: 1
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -447.177483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.177483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.271280 (E_RNA)
where:
Base-Base interactions energy: -319.835
where: short stacking energy: -122.295
Base-Backbone interact. energy: 2.803
local terms energy: -130.239050
where:
bonds (distance) C4'-P energy: -27.970
bonds (distance) P-C4' energy: -31.826
flat angles C4'-P-C4' energy: -21.776
flat angles P-C4'-P energy: -19.162
tors. eta vs tors. theta energy: -29.505
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -440.964786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.964786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.073576 (E_RNA)
where:
Base-Base interactions energy: -303.203
where: short stacking energy: -131.117
Base-Backbone interact. energy: 1.234
local terms energy: -139.104591
where:
bonds (distance) C4'-P energy: -24.742
bonds (distance) P-C4' energy: -24.686
flat angles C4'-P-C4' energy: -33.582
flat angles P-C4'-P energy: -18.144
tors. eta vs tors. theta energy: -37.951
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: 9, replica: 10
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -413.730896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.730896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.102052 (E_RNA)
where:
Base-Base interactions energy: -290.735
where: short stacking energy: -99.475
Base-Backbone interact. energy: -0.330
local terms energy: -123.036687
where:
bonds (distance) C4'-P energy: -24.488
bonds (distance) P-C4' energy: -29.975
flat angles C4'-P-C4' energy: -28.122
flat angles P-C4'-P energy: -9.852
tors. eta vs tors. theta energy: -30.599
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: 10, replica: 5
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -402.967387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.967387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.496590 (E_RNA)
where:
Base-Base interactions energy: -276.175
where: short stacking energy: -109.428
Base-Backbone interact. energy: -0.882
local terms energy: -126.440386
where:
bonds (distance) C4'-P energy: -27.668
bonds (distance) P-C4' energy: -33.130
flat angles C4'-P-C4' energy: -25.030
flat angles P-C4'-P energy: -13.871
tors. eta vs tors. theta energy: -26.742
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -539.118260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.118260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.424161 (E_RNA)
where:
Base-Base interactions energy: -384.346
where: short stacking energy: -150.412
Base-Backbone interact. energy: -1.552
local terms energy: -153.526360
where:
bonds (distance) C4'-P energy: -26.077
bonds (distance) P-C4' energy: -31.393
flat angles C4'-P-C4' energy: -33.205
flat angles P-C4'-P energy: -24.003
tors. eta vs tors. theta energy: -38.848
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: 3
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -543.958752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.958752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.587570 (E_RNA)
where:
Base-Base interactions energy: -378.133
where: short stacking energy: -144.869
Base-Backbone interact. energy: -0.137
local terms energy: -166.317323
where:
bonds (distance) C4'-P energy: -34.117
bonds (distance) P-C4' energy: -31.416
flat angles C4'-P-C4' energy: -37.535
flat angles P-C4'-P energy: -21.652
tors. eta vs tors. theta energy: -41.597
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: 6
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -527.851923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.851923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.306941 (E_RNA)
where:
Base-Base interactions energy: -355.220
where: short stacking energy: -152.358
Base-Backbone interact. energy: -3.547
local terms energy: -169.540213
where:
bonds (distance) C4'-P energy: -31.787
bonds (distance) P-C4' energy: -35.087
flat angles C4'-P-C4' energy: -34.884
flat angles P-C4'-P energy: -22.588
tors. eta vs tors. theta energy: -45.194
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -506.177951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.177951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.558026 (E_RNA)
where:
Base-Base interactions energy: -361.367
where: short stacking energy: -143.801
Base-Backbone interact. energy: -0.938
local terms energy: -144.253015
where:
bonds (distance) C4'-P energy: -26.721
bonds (distance) P-C4' energy: -32.335
flat angles C4'-P-C4' energy: -31.659
flat angles P-C4'-P energy: -14.929
tors. eta vs tors. theta energy: -38.610
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: 2
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -494.849963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.849963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.204804 (E_RNA)
where:
Base-Base interactions energy: -327.702
where: short stacking energy: -141.640
Base-Backbone interact. energy: -1.308
local terms energy: -166.194559
where:
bonds (distance) C4'-P energy: -32.408
bonds (distance) P-C4' energy: -25.787
flat angles C4'-P-C4' energy: -37.390
flat angles P-C4'-P energy: -26.028
tors. eta vs tors. theta energy: -44.581
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: 6, replica: 8
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -459.781852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.781852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.165146 (E_RNA)
where:
Base-Base interactions energy: -325.407
where: short stacking energy: -134.495
Base-Backbone interact. energy: 0.329
local terms energy: -135.087580
where:
bonds (distance) C4'-P energy: -22.511
bonds (distance) P-C4' energy: -30.714
flat angles C4'-P-C4' energy: -32.516
flat angles P-C4'-P energy: -17.551
tors. eta vs tors. theta energy: -31.795
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: 1
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -461.275298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.275298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.805537 (E_RNA)
where:
Base-Base interactions energy: -316.845
where: short stacking energy: -118.365
Base-Backbone interact. energy: -0.917
local terms energy: -144.043066
where:
bonds (distance) C4'-P energy: -28.861
bonds (distance) P-C4' energy: -34.093
flat angles C4'-P-C4' energy: -32.441
flat angles P-C4'-P energy: -21.861
tors. eta vs tors. theta energy: -26.787
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -436.091532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.091532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.239418 (E_RNA)
where:
Base-Base interactions energy: -295.388
where: short stacking energy: -122.183
Base-Backbone interact. energy: 2.408
local terms energy: -143.259499
where:
bonds (distance) C4'-P energy: -32.655
bonds (distance) P-C4' energy: -31.578
flat angles C4'-P-C4' energy: -28.801
flat angles P-C4'-P energy: -22.089
tors. eta vs tors. theta energy: -28.137
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: 9, replica: 4
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -397.047823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.047823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.711252 (E_RNA)
where:
Base-Base interactions energy: -277.920
where: short stacking energy: -102.573
Base-Backbone interact. energy: 0.029
local terms energy: -119.820728
where:
bonds (distance) C4'-P energy: -27.744
bonds (distance) P-C4' energy: -22.808
flat angles C4'-P-C4' energy: -27.270
flat angles P-C4'-P energy: -18.571
tors. eta vs tors. theta energy: -23.428
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -405.416622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.416622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.512228 (E_RNA)
where:
Base-Base interactions energy: -266.594
where: short stacking energy: -100.761
Base-Backbone interact. energy: -0.771
local terms energy: -138.147027
where:
bonds (distance) C4'-P energy: -27.218
bonds (distance) P-C4' energy: -27.628
flat angles C4'-P-C4' energy: -32.163
flat angles P-C4'-P energy: -29.228
tors. eta vs tors. theta energy: -21.910
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -535.284178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.284178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.382626 (E_RNA)
where:
Base-Base interactions energy: -383.954
where: short stacking energy: -155.176
Base-Backbone interact. energy: 5.472
local terms energy: -157.900882
where:
bonds (distance) C4'-P energy: -29.641
bonds (distance) P-C4' energy: -32.834
flat angles C4'-P-C4' energy: -33.874
flat angles P-C4'-P energy: -17.235
tors. eta vs tors. theta energy: -44.318
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: 2, replica: 3
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -540.789846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.789846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.662161 (E_RNA)
where:
Base-Base interactions energy: -377.360
where: short stacking energy: -144.233
Base-Backbone interact. energy: -1.652
local terms energy: -162.650067
where:
bonds (distance) C4'-P energy: -34.810
bonds (distance) P-C4' energy: -33.530
flat angles C4'-P-C4' energy: -35.951
flat angles P-C4'-P energy: -18.795
tors. eta vs tors. theta energy: -39.564
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: 6
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -524.736141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.736141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.424091 (E_RNA)
where:
Base-Base interactions energy: -351.044
where: short stacking energy: -142.405
Base-Backbone interact. energy: -2.253
local terms energy: -172.127926
where:
bonds (distance) C4'-P energy: -34.202
bonds (distance) P-C4' energy: -38.068
flat angles C4'-P-C4' energy: -33.646
flat angles P-C4'-P energy: -24.085
tors. eta vs tors. theta energy: -42.127
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -495.788995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.788995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.743994 (E_RNA)
where:
Base-Base interactions energy: -339.262
where: short stacking energy: -137.326
Base-Backbone interact. energy: -0.923
local terms energy: -156.558574
where:
bonds (distance) C4'-P energy: -28.188
bonds (distance) P-C4' energy: -38.087
flat angles C4'-P-C4' energy: -31.322
flat angles P-C4'-P energy: -20.691
tors. eta vs tors. theta energy: -38.270
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -481.614739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.614739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.054764 (E_RNA)
where:
Base-Base interactions energy: -323.727
where: short stacking energy: -124.112
Base-Backbone interact. energy: -1.503
local terms energy: -156.825332
where:
bonds (distance) C4'-P energy: -33.740
bonds (distance) P-C4' energy: -33.071
flat angles C4'-P-C4' energy: -34.300
flat angles P-C4'-P energy: -18.174
tors. eta vs tors. theta energy: -37.540
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -478.574849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.574849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.041112 (E_RNA)
where:
Base-Base interactions energy: -327.375
where: short stacking energy: -130.386
Base-Backbone interact. energy: 0.777
local terms energy: -152.443549
where:
bonds (distance) C4'-P energy: -28.333
bonds (distance) P-C4' energy: -34.421
flat angles C4'-P-C4' energy: -26.072
flat angles P-C4'-P energy: -26.987
tors. eta vs tors. theta energy: -36.631
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -440.138724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.138724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.540118 (E_RNA)
where:
Base-Base interactions energy: -297.335
where: short stacking energy: -114.594
Base-Backbone interact. energy: 1.243
local terms energy: -144.447797
where:
bonds (distance) C4'-P energy: -31.308
bonds (distance) P-C4' energy: -35.906
flat angles C4'-P-C4' energy: -25.895
flat angles P-C4'-P energy: -20.668
tors. eta vs tors. theta energy: -30.671
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -441.352237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.352237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.444505 (E_RNA)
where:
Base-Base interactions energy: -318.184
where: short stacking energy: -127.981
Base-Backbone interact. energy: -1.360
local terms energy: -121.899753
where:
bonds (distance) C4'-P energy: -27.816
bonds (distance) P-C4' energy: -19.067
flat angles C4'-P-C4' energy: -29.823
flat angles P-C4'-P energy: -17.116
tors. eta vs tors. theta energy: -28.078
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -410.031744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.031744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.167638 (E_RNA)
where:
Base-Base interactions energy: -285.047
where: short stacking energy: -95.965
Base-Backbone interact. energy: -0.648
local terms energy: -125.472034
where:
bonds (distance) C4'-P energy: -27.051
bonds (distance) P-C4' energy: -32.511
flat angles C4'-P-C4' energy: -27.370
flat angles P-C4'-P energy: -17.126
tors. eta vs tors. theta energy: -21.415
Dist. restrs. and SS energy: 1.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -402.247337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.247337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.785858 (E_RNA)
where:
Base-Base interactions energy: -275.286
where: short stacking energy: -113.215
Base-Backbone interact. energy: 0.235
local terms energy: -127.734356
where:
bonds (distance) C4'-P energy: -25.061
bonds (distance) P-C4' energy: -33.455
flat angles C4'-P-C4' energy: -21.609
flat angles P-C4'-P energy: -17.828
tors. eta vs tors. theta energy: -29.781
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: 1, replica: 9
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -534.196267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.196267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.992112 (E_RNA)
where:
Base-Base interactions energy: -363.675
where: short stacking energy: -149.847
Base-Backbone interact. energy: -0.826
local terms energy: -170.490848
where:
bonds (distance) C4'-P energy: -32.700
bonds (distance) P-C4' energy: -39.940
flat angles C4'-P-C4' energy: -36.049
flat angles P-C4'-P energy: -18.514
tors. eta vs tors. theta energy: -43.288
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -548.627613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.627613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.248795 (E_RNA)
where:
Base-Base interactions energy: -387.301
where: short stacking energy: -144.668
Base-Backbone interact. energy: -1.042
local terms energy: -160.906115
where:
bonds (distance) C4'-P energy: -31.029
bonds (distance) P-C4' energy: -37.927
flat angles C4'-P-C4' energy: -31.029
flat angles P-C4'-P energy: -23.907
tors. eta vs tors. theta energy: -37.014
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -513.187989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.187989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.807660 (E_RNA)
where:
Base-Base interactions energy: -361.901
where: short stacking energy: -146.098
Base-Backbone interact. energy: -0.852
local terms energy: -151.054671
where:
bonds (distance) C4'-P energy: -28.766
bonds (distance) P-C4' energy: -34.393
flat angles C4'-P-C4' energy: -30.457
flat angles P-C4'-P energy: -16.525
tors. eta vs tors. theta energy: -40.913
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: 4, replica: 7
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -506.667389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.667389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.072583 (E_RNA)
where:
Base-Base interactions energy: -357.904
where: short stacking energy: -148.230
Base-Backbone interact. energy: 3.504
local terms energy: -152.672253
where:
bonds (distance) C4'-P energy: -35.863
bonds (distance) P-C4' energy: -33.659
flat angles C4'-P-C4' energy: -32.696
flat angles P-C4'-P energy: -16.491
tors. eta vs tors. theta energy: -33.965
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: 8
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -475.634934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.634934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.429659 (E_RNA)
where:
Base-Base interactions energy: -327.318
where: short stacking energy: -133.060
Base-Backbone interact. energy: 3.832
local terms energy: -152.943282
where:
bonds (distance) C4'-P energy: -28.697
bonds (distance) P-C4' energy: -28.979
flat angles C4'-P-C4' energy: -32.758
flat angles P-C4'-P energy: -24.888
tors. eta vs tors. theta energy: -37.621
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: 6, replica: 10
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -455.393117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.393117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.202870 (E_RNA)
where:
Base-Base interactions energy: -308.093
where: short stacking energy: -125.522
Base-Backbone interact. energy: -0.264
local terms energy: -147.845121
where:
bonds (distance) C4'-P energy: -30.674
bonds (distance) P-C4' energy: -28.189
flat angles C4'-P-C4' energy: -34.682
flat angles P-C4'-P energy: -21.484
tors. eta vs tors. theta energy: -32.815
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: 7, replica: 2
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -469.076818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.076818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.670947 (E_RNA)
where:
Base-Base interactions energy: -314.390
where: short stacking energy: -122.884
Base-Backbone interact. energy: -1.027
local terms energy: -154.254316
where:
bonds (distance) C4'-P energy: -28.750
bonds (distance) P-C4' energy: -31.377
flat angles C4'-P-C4' energy: -33.651
flat angles P-C4'-P energy: -24.470
tors. eta vs tors. theta energy: -36.007
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: 8, replica: 5
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -402.823216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.823216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.259436 (E_RNA)
where:
Base-Base interactions energy: -279.077
where: short stacking energy: -110.638
Base-Backbone interact. energy: -1.669
local terms energy: -122.512708
where:
bonds (distance) C4'-P energy: -19.104
bonds (distance) P-C4' energy: -27.168
flat angles C4'-P-C4' energy: -31.631
flat angles P-C4'-P energy: -15.697
tors. eta vs tors. theta energy: -28.913
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: 9, replica: 1
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -426.412931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.412931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.443299 (E_RNA)
where:
Base-Base interactions energy: -290.104
where: short stacking energy: -111.046
Base-Backbone interact. energy: -0.586
local terms energy: -135.752714
where:
bonds (distance) C4'-P energy: -26.971
bonds (distance) P-C4' energy: -29.965
flat angles C4'-P-C4' energy: -29.839
flat angles P-C4'-P energy: -21.055
tors. eta vs tors. theta energy: -27.924
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: 10, replica: 4
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -405.594191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.594191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.256267 (E_RNA)
where:
Base-Base interactions energy: -288.566
where: short stacking energy: -108.286
Base-Backbone interact. energy: 0.477
local terms energy: -118.166695
where:
bonds (distance) C4'-P energy: -21.918
bonds (distance) P-C4' energy: -26.619
flat angles C4'-P-C4' energy: -24.836
flat angles P-C4'-P energy: -21.372
tors. eta vs tors. theta energy: -23.422
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -542.967812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.967812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.236916 (E_RNA)
where:
Base-Base interactions energy: -375.366
where: short stacking energy: -151.798
Base-Backbone interact. energy: -0.855
local terms energy: -167.015170
where:
bonds (distance) C4'-P energy: -29.984
bonds (distance) P-C4' energy: -33.241
flat angles C4'-P-C4' energy: -33.856
flat angles P-C4'-P energy: -28.109
tors. eta vs tors. theta energy: -41.827
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -558.523545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.523545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.502138 (E_RNA)
where:
Base-Base interactions energy: -404.011
where: short stacking energy: -153.902
Base-Backbone interact. energy: 4.672
local terms energy: -160.162919
where:
bonds (distance) C4'-P energy: -32.127
bonds (distance) P-C4' energy: -31.123
flat angles C4'-P-C4' energy: -35.898
flat angles P-C4'-P energy: -24.869
tors. eta vs tors. theta energy: -36.146
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: 3, replica: 7
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -540.436925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.436925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.905334 (E_RNA)
where:
Base-Base interactions energy: -379.831
where: short stacking energy: -140.397
Base-Backbone interact. energy: -0.239
local terms energy: -160.835160
where:
bonds (distance) C4'-P energy: -30.380
bonds (distance) P-C4' energy: -34.316
flat angles C4'-P-C4' energy: -38.380
flat angles P-C4'-P energy: -20.478
tors. eta vs tors. theta energy: -37.282
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: 6
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -516.544577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.544577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.931162 (E_RNA)
where:
Base-Base interactions energy: -348.600
where: short stacking energy: -133.457
Base-Backbone interact. energy: -1.408
local terms energy: -167.923029
where:
bonds (distance) C4'-P energy: -31.801
bonds (distance) P-C4' energy: -32.091
flat angles C4'-P-C4' energy: -37.065
flat angles P-C4'-P energy: -26.983
tors. eta vs tors. theta energy: -39.983
Dist. restrs. and SS energy: 1.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -472.218920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.218920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.305211 (E_RNA)
where:
Base-Base interactions energy: -323.390
where: short stacking energy: -122.232
Base-Backbone interact. energy: -1.820
local terms energy: -148.095025
where:
bonds (distance) C4'-P energy: -34.162
bonds (distance) P-C4' energy: -31.938
flat angles C4'-P-C4' energy: -27.401
flat angles P-C4'-P energy: -19.541
tors. eta vs tors. theta energy: -35.053
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: 6, replica: 8
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -465.465678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.465678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.976583 (E_RNA)
where:
Base-Base interactions energy: -315.956
where: short stacking energy: -131.824
Base-Backbone interact. energy: -1.119
local terms energy: -148.901242
where:
bonds (distance) C4'-P energy: -26.359
bonds (distance) P-C4' energy: -32.569
flat angles C4'-P-C4' energy: -33.527
flat angles P-C4'-P energy: -20.075
tors. eta vs tors. theta energy: -36.371
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: 5
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -430.824915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.824915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.184854 (E_RNA)
where:
Base-Base interactions energy: -292.219
where: short stacking energy: -116.013
Base-Backbone interact. energy: -0.962
local terms energy: -138.004417
where:
bonds (distance) C4'-P energy: -27.649
bonds (distance) P-C4' energy: -30.482
flat angles C4'-P-C4' energy: -23.852
flat angles P-C4'-P energy: -21.199
tors. eta vs tors. theta energy: -34.822
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: 8, replica: 2
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -426.268661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.268661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.624712 (E_RNA)
where:
Base-Base interactions energy: -290.003
where: short stacking energy: -106.339
Base-Backbone interact. energy: -1.266
local terms energy: -136.355550
where:
bonds (distance) C4'-P energy: -35.463
bonds (distance) P-C4' energy: -32.270
flat angles C4'-P-C4' energy: -27.672
flat angles P-C4'-P energy: -18.141
tors. eta vs tors. theta energy: -22.809
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: 9, replica: 1
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -420.971181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.971181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.802044 (E_RNA)
where:
Base-Base interactions energy: -285.917
where: short stacking energy: -99.962
Base-Backbone interact. energy: 2.079
local terms energy: -137.964000
where:
bonds (distance) C4'-P energy: -32.478
bonds (distance) P-C4' energy: -28.052
flat angles C4'-P-C4' energy: -33.216
flat angles P-C4'-P energy: -22.394
tors. eta vs tors. theta energy: -21.825
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -405.229351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.229351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.572171 (E_RNA)
where:
Base-Base interactions energy: -274.097
where: short stacking energy: -103.528
Base-Backbone interact. energy: -1.463
local terms energy: -130.011774
where:
bonds (distance) C4'-P energy: -29.615
bonds (distance) P-C4' energy: -25.577
flat angles C4'-P-C4' energy: -24.907
flat angles P-C4'-P energy: -21.604
tors. eta vs tors. theta energy: -28.309
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -535.278016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.278016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.313726 (E_RNA)
where:
Base-Base interactions energy: -366.921
where: short stacking energy: -151.024
Base-Backbone interact. energy: -0.838
local terms energy: -167.554470
where:
bonds (distance) C4'-P energy: -28.809
bonds (distance) P-C4' energy: -32.391
flat angles C4'-P-C4' energy: -42.072
flat angles P-C4'-P energy: -21.293
tors. eta vs tors. theta energy: -42.989
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -550.264968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.264968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.668536 (E_RNA)
where:
Base-Base interactions energy: -389.539
where: short stacking energy: -162.339
Base-Backbone interact. energy: -1.504
local terms energy: -159.625899
where:
bonds (distance) C4'-P energy: -25.343
bonds (distance) P-C4' energy: -36.340
flat angles C4'-P-C4' energy: -38.124
flat angles P-C4'-P energy: -22.772
tors. eta vs tors. theta energy: -37.047
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: 3, replica: 7
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -523.326542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.326542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.016257 (E_RNA)
where:
Base-Base interactions energy: -364.392
where: short stacking energy: -138.815
Base-Backbone interact. energy: -1.609
local terms energy: -158.015036
where:
bonds (distance) C4'-P energy: -32.206
bonds (distance) P-C4' energy: -36.660
flat angles C4'-P-C4' energy: -33.058
flat angles P-C4'-P energy: -19.297
tors. eta vs tors. theta energy: -36.795
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: 6
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -497.207351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.207351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.864466 (E_RNA)
where:
Base-Base interactions energy: -342.388
where: short stacking energy: -143.047
Base-Backbone interact. energy: -0.621
local terms energy: -154.856257
where:
bonds (distance) C4'-P energy: -30.967
bonds (distance) P-C4' energy: -28.582
flat angles C4'-P-C4' energy: -35.920
flat angles P-C4'-P energy: -19.180
tors. eta vs tors. theta energy: -40.207
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: 10
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -477.170855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.170855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.481959 (E_RNA)
where:
Base-Base interactions energy: -333.536
where: short stacking energy: -137.564
Base-Backbone interact. energy: 1.682
local terms energy: -145.627326
where:
bonds (distance) C4'-P energy: -29.366
bonds (distance) P-C4' energy: -24.327
flat angles C4'-P-C4' energy: -38.637
flat angles P-C4'-P energy: -18.053
tors. eta vs tors. theta energy: -35.244
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: 8
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -458.798589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.798589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.864083 (E_RNA)
where:
Base-Base interactions energy: -315.248
where: short stacking energy: -131.564
Base-Backbone interact. energy: 0.523
local terms energy: -144.139625
where:
bonds (distance) C4'-P energy: -26.887
bonds (distance) P-C4' energy: -25.539
flat angles C4'-P-C4' energy: -34.611
flat angles P-C4'-P energy: -18.399
tors. eta vs tors. theta energy: -38.704
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: 5
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -455.323210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.323210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.730101 (E_RNA)
where:
Base-Base interactions energy: -311.502
where: short stacking energy: -111.550
Base-Backbone interact. energy: -1.104
local terms energy: -143.123893
where:
bonds (distance) C4'-P energy: -30.215
bonds (distance) P-C4' energy: -32.295
flat angles C4'-P-C4' energy: -32.140
flat angles P-C4'-P energy: -16.125
tors. eta vs tors. theta energy: -32.349
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -426.920860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.920860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.687792 (E_RNA)
where:
Base-Base interactions energy: -298.285
where: short stacking energy: -104.288
Base-Backbone interact. energy: 1.083
local terms energy: -130.485692
where:
bonds (distance) C4'-P energy: -24.726
bonds (distance) P-C4' energy: -33.171
flat angles C4'-P-C4' energy: -34.800
flat angles P-C4'-P energy: -15.109
tors. eta vs tors. theta energy: -22.680
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: 2
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -423.501347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.501347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.309586 (E_RNA)
where:
Base-Base interactions energy: -278.789
where: short stacking energy: -106.987
Base-Backbone interact. energy: -1.322
local terms energy: -145.198912
where:
bonds (distance) C4'-P energy: -30.713
bonds (distance) P-C4' energy: -30.467
flat angles C4'-P-C4' energy: -36.087
flat angles P-C4'-P energy: -17.041
tors. eta vs tors. theta energy: -30.891
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: 385
Temperature: 1.350000
Total energy: -394.062903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.062903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.288453 (E_RNA)
where:
Base-Base interactions energy: -272.677
where: short stacking energy: -102.274
Base-Backbone interact. energy: -0.715
local terms energy: -121.896669
where:
bonds (distance) C4'-P energy: -19.679
bonds (distance) P-C4' energy: -33.600
flat angles C4'-P-C4' energy: -26.301
flat angles P-C4'-P energy: -22.102
tors. eta vs tors. theta energy: -20.214
Dist. restrs. and SS energy: 1.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -561.666068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.666068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.910441 (E_RNA)
where:
Base-Base interactions energy: -408.832
where: short stacking energy: -155.556
Base-Backbone interact. energy: 0.466
local terms energy: -153.544915
where:
bonds (distance) C4'-P energy: -31.454
bonds (distance) P-C4' energy: -32.470
flat angles C4'-P-C4' energy: -36.419
flat angles P-C4'-P energy: -15.836
tors. eta vs tors. theta energy: -37.367
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -534.842921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.842921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.434932 (E_RNA)
where:
Base-Base interactions energy: -372.322
where: short stacking energy: -150.816
Base-Backbone interact. energy: -0.782
local terms energy: -162.331578
where:
bonds (distance) C4'-P energy: -25.970
bonds (distance) P-C4' energy: -40.122
flat angles C4'-P-C4' energy: -35.075
flat angles P-C4'-P energy: -22.472
tors. eta vs tors. theta energy: -38.692
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: 7
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -520.249091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.249091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.944844 (E_RNA)
where:
Base-Base interactions energy: -357.660
where: short stacking energy: -135.083
Base-Backbone interact. energy: -0.809
local terms energy: -162.475932
where:
bonds (distance) C4'-P energy: -32.372
bonds (distance) P-C4' energy: -32.661
flat angles C4'-P-C4' energy: -36.724
flat angles P-C4'-P energy: -25.571
tors. eta vs tors. theta energy: -35.149
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -508.623981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.623981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.279345 (E_RNA)
where:
Base-Base interactions energy: -350.980
where: short stacking energy: -141.156
Base-Backbone interact. energy: 2.170
local terms energy: -160.469637
where:
bonds (distance) C4'-P energy: -32.999
bonds (distance) P-C4' energy: -31.815
flat angles C4'-P-C4' energy: -35.747
flat angles P-C4'-P energy: -20.730
tors. eta vs tors. theta energy: -39.179
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -472.182050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.182050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.629054 (E_RNA)
where:
Base-Base interactions energy: -330.042
where: short stacking energy: -125.235
Base-Backbone interact. energy: -0.955
local terms energy: -141.632158
where:
bonds (distance) C4'-P energy: -34.533
bonds (distance) P-C4' energy: -25.895
flat angles C4'-P-C4' energy: -29.920
flat angles P-C4'-P energy: -21.006
tors. eta vs tors. theta energy: -30.278
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: 6, replica: 8
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -462.387803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.387803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.185557 (E_RNA)
where:
Base-Base interactions energy: -302.045
where: short stacking energy: -125.123
Base-Backbone interact. energy: -0.480
local terms energy: -160.660495
where:
bonds (distance) C4'-P energy: -33.268
bonds (distance) P-C4' energy: -39.373
flat angles C4'-P-C4' energy: -31.111
flat angles P-C4'-P energy: -22.253
tors. eta vs tors. theta energy: -34.656
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -449.659852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.659852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.778379 (E_RNA)
where:
Base-Base interactions energy: -309.858
where: short stacking energy: -128.883
Base-Backbone interact. energy: 0.060
local terms energy: -139.980862
where:
bonds (distance) C4'-P energy: -30.480
bonds (distance) P-C4' energy: -33.197
flat angles C4'-P-C4' energy: -32.500
flat angles P-C4'-P energy: -11.210
tors. eta vs tors. theta energy: -32.594
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -432.128144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.128144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.481633 (E_RNA)
where:
Base-Base interactions energy: -302.322
where: short stacking energy: -119.625
Base-Backbone interact. energy: 0.238
local terms energy: -130.397299
where:
bonds (distance) C4'-P energy: -21.616
bonds (distance) P-C4' energy: -29.177
flat angles C4'-P-C4' energy: -33.770
flat angles P-C4'-P energy: -16.840
tors. eta vs tors. theta energy: -28.994
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: 9, replica: 4
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -405.208215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.208215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.240021 (E_RNA)
where:
Base-Base interactions energy: -285.603
where: short stacking energy: -110.273
Base-Backbone interact. energy: -1.228
local terms energy: -125.409750
where:
bonds (distance) C4'-P energy: -24.384
bonds (distance) P-C4' energy: -26.161
flat angles C4'-P-C4' energy: -32.722
flat angles P-C4'-P energy: -15.714
tors. eta vs tors. theta energy: -26.428
Dist. restrs. and SS energy: 7.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -391.504245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.504245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.263449 (E_RNA)
where:
Base-Base interactions energy: -273.295
where: short stacking energy: -104.305
Base-Backbone interact. energy: -0.647
local terms energy: -118.321560
where:
bonds (distance) C4'-P energy: -18.037
bonds (distance) P-C4' energy: -34.203
flat angles C4'-P-C4' energy: -22.064
flat angles P-C4'-P energy: -12.575
tors. eta vs tors. theta energy: -31.442
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -556.680374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.680374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.846311 (E_RNA)
where:
Base-Base interactions energy: -396.785
where: short stacking energy: -152.008
Base-Backbone interact. energy: -1.189
local terms energy: -158.872179
where:
bonds (distance) C4'-P energy: -26.486
bonds (distance) P-C4' energy: -34.967
flat angles C4'-P-C4' energy: -39.058
flat angles P-C4'-P energy: -17.722
tors. eta vs tors. theta energy: -40.639
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: 9
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -540.364283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.364283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.712803 (E_RNA)
where:
Base-Base interactions energy: -382.031
where: short stacking energy: -160.014
Base-Backbone interact. energy: 0.913
local terms energy: -159.595724
where:
bonds (distance) C4'-P energy: -20.184
bonds (distance) P-C4' energy: -37.172
flat angles C4'-P-C4' energy: -35.290
flat angles P-C4'-P energy: -26.888
tors. eta vs tors. theta energy: -40.062
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: 7
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -530.039109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.039109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.683644 (E_RNA)
where:
Base-Base interactions energy: -360.382
where: short stacking energy: -147.657
Base-Backbone interact. energy: -0.413
local terms energy: -169.888474
where:
bonds (distance) C4'-P energy: -32.489
bonds (distance) P-C4' energy: -36.775
flat angles C4'-P-C4' energy: -37.415
flat angles P-C4'-P energy: -23.400
tors. eta vs tors. theta energy: -39.810
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: 6
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -517.721523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.721523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.785979 (E_RNA)
where:
Base-Base interactions energy: -363.015
where: short stacking energy: -150.257
Base-Backbone interact. energy: -0.094
local terms energy: -156.677050
where:
bonds (distance) C4'-P energy: -29.859
bonds (distance) P-C4' energy: -31.402
flat angles C4'-P-C4' energy: -31.800
flat angles P-C4'-P energy: -21.221
tors. eta vs tors. theta energy: -42.395
Dist. restrs. and SS energy: 2.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -483.380326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.380326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.657844 (E_RNA)
where:
Base-Base interactions energy: -316.232
where: short stacking energy: -130.675
Base-Backbone interact. energy: -1.137
local terms energy: -166.288671
where:
bonds (distance) C4'-P energy: -29.648
bonds (distance) P-C4' energy: -38.486
flat angles C4'-P-C4' energy: -34.396
flat angles P-C4'-P energy: -25.622
tors. eta vs tors. theta energy: -38.135
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -455.805659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.805659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.131795 (E_RNA)
where:
Base-Base interactions energy: -300.793
where: short stacking energy: -111.758
Base-Backbone interact. energy: 1.192
local terms energy: -156.530972
where:
bonds (distance) C4'-P energy: -28.828
bonds (distance) P-C4' energy: -34.874
flat angles C4'-P-C4' energy: -35.301
flat angles P-C4'-P energy: -24.320
tors. eta vs tors. theta energy: -33.208
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: 7, replica: 8
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -457.830810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.830810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.160862 (E_RNA)
where:
Base-Base interactions energy: -313.805
where: short stacking energy: -132.416
Base-Backbone interact. energy: -1.614
local terms energy: -142.742505
where:
bonds (distance) C4'-P energy: -34.272
bonds (distance) P-C4' energy: -30.033
flat angles C4'-P-C4' energy: -23.809
flat angles P-C4'-P energy: -18.812
tors. eta vs tors. theta energy: -35.817
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: 8, replica: 4
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -423.185464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.185464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.845131 (E_RNA)
where:
Base-Base interactions energy: -299.996
where: short stacking energy: -121.740
Base-Backbone interact. energy: -0.707
local terms energy: -126.142068
where:
bonds (distance) C4'-P energy: -24.685
bonds (distance) P-C4' energy: -31.759
flat angles C4'-P-C4' energy: -26.093
flat angles P-C4'-P energy: -15.557
tors. eta vs tors. theta energy: -28.048
Dist. restrs. and SS energy: 3.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -418.664636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.664636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.809036 (E_RNA)
where:
Base-Base interactions energy: -283.056
where: short stacking energy: -117.203
Base-Backbone interact. energy: -0.786
local terms energy: -135.967135
where:
bonds (distance) C4'-P energy: -20.648
bonds (distance) P-C4' energy: -33.519
flat angles C4'-P-C4' energy: -30.988
flat angles P-C4'-P energy: -23.527
tors. eta vs tors. theta energy: -27.285
Dist. restrs. and SS energy: 1.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -381.820655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.820655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.334541 (E_RNA)
where:
Base-Base interactions energy: -246.662
where: short stacking energy: -86.037
Base-Backbone interact. energy: -0.151
local terms energy: -135.521592
where:
bonds (distance) C4'-P energy: -33.880
bonds (distance) P-C4' energy: -35.525
flat angles C4'-P-C4' energy: -28.033
flat angles P-C4'-P energy: -23.241
tors. eta vs tors. theta energy: -14.843
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: 3
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -555.513028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.513028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.707013 (E_RNA)
where:
Base-Base interactions energy: -399.574
where: short stacking energy: -156.124
Base-Backbone interact. energy: -0.912
local terms energy: -155.221021
where:
bonds (distance) C4'-P energy: -26.109
bonds (distance) P-C4' energy: -34.163
flat angles C4'-P-C4' energy: -37.420
flat angles P-C4'-P energy: -20.948
tors. eta vs tors. theta energy: -36.581
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: 9
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -533.226572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.226572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.899247 (E_RNA)
where:
Base-Base interactions energy: -363.670
where: short stacking energy: -145.691
Base-Backbone interact. energy: -0.859
local terms energy: -169.370039
where:
bonds (distance) C4'-P energy: -36.335
bonds (distance) P-C4' energy: -34.100
flat angles C4'-P-C4' energy: -33.707
flat angles P-C4'-P energy: -23.446
tors. eta vs tors. theta energy: -41.783
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -546.159073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.159073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.577477 (E_RNA)
where:
Base-Base interactions energy: -377.417
where: short stacking energy: -148.543
Base-Backbone interact. energy: -0.702
local terms energy: -168.458317
where:
bonds (distance) C4'-P energy: -34.139
bonds (distance) P-C4' energy: -37.186
flat angles C4'-P-C4' energy: -35.954
flat angles P-C4'-P energy: -21.178
tors. eta vs tors. theta energy: -40.002
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -510.757806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.757806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.242522 (E_RNA)
where:
Base-Base interactions energy: -341.204
where: short stacking energy: -141.108
Base-Backbone interact. energy: -0.927
local terms energy: -170.111258
where:
bonds (distance) C4'-P energy: -33.325
bonds (distance) P-C4' energy: -33.609
flat angles C4'-P-C4' energy: -35.636
flat angles P-C4'-P energy: -29.528
tors. eta vs tors. theta energy: -38.012
Dist. restrs. and SS energy: 1.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -476.340513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.340513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.648903 (E_RNA)
where:
Base-Base interactions energy: -326.749
where: short stacking energy: -135.787
Base-Backbone interact. energy: -0.716
local terms energy: -149.183505
where:
bonds (distance) C4'-P energy: -34.538
bonds (distance) P-C4' energy: -23.704
flat angles C4'-P-C4' energy: -30.891
flat angles P-C4'-P energy: -19.822
tors. eta vs tors. theta energy: -40.229
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -434.145043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.145043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.505587 (E_RNA)
where:
Base-Base interactions energy: -291.048
where: short stacking energy: -113.631
Base-Backbone interact. energy: -0.131
local terms energy: -143.327076
where:
bonds (distance) C4'-P energy: -33.340
bonds (distance) P-C4' energy: -33.119
flat angles C4'-P-C4' energy: -27.138
flat angles P-C4'-P energy: -25.546
tors. eta vs tors. theta energy: -24.184
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -451.915091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.915091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.634839 (E_RNA)
where:
Base-Base interactions energy: -305.513
where: short stacking energy: -126.314
Base-Backbone interact. energy: -0.959
local terms energy: -146.163071
where:
bonds (distance) C4'-P energy: -33.345
bonds (distance) P-C4' energy: -24.054
flat angles C4'-P-C4' energy: -33.074
flat angles P-C4'-P energy: -21.426
tors. eta vs tors. theta energy: -34.263
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: 8, replica: 4
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -431.347870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.347870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.374438 (E_RNA)
where:
Base-Base interactions energy: -289.309
where: short stacking energy: -117.343
Base-Backbone interact. energy: -0.043
local terms energy: -146.021490
where:
bonds (distance) C4'-P energy: -32.695
bonds (distance) P-C4' energy: -30.516
flat angles C4'-P-C4' energy: -28.889
flat angles P-C4'-P energy: -21.360
tors. eta vs tors. theta energy: -32.562
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: 2
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -389.216852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.216852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.979242 (E_RNA)
where:
Base-Base interactions energy: -269.385
where: short stacking energy: -104.083
Base-Backbone interact. energy: -0.447
local terms energy: -120.147266
where:
bonds (distance) C4'-P energy: -23.633
bonds (distance) P-C4' energy: -27.672
flat angles C4'-P-C4' energy: -32.713
flat angles P-C4'-P energy: -14.386
tors. eta vs tors. theta energy: -21.744
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -413.273728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.273728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.702751 (E_RNA)
where:
Base-Base interactions energy: -272.264
where: short stacking energy: -113.941
Base-Backbone interact. energy: -0.519
local terms energy: -140.919788
where:
bonds (distance) C4'-P energy: -32.112
bonds (distance) P-C4' energy: -24.861
flat angles C4'-P-C4' energy: -37.564
flat angles P-C4'-P energy: -15.187
tors. eta vs tors. theta energy: -31.196
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: 1, replica: 3
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -560.445904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.445904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.642428 (E_RNA)
where:
Base-Base interactions energy: -409.600
where: short stacking energy: -149.353
Base-Backbone interact. energy: 0.583
local terms energy: -151.625022
where:
bonds (distance) C4'-P energy: -22.431
bonds (distance) P-C4' energy: -37.123
flat angles C4'-P-C4' energy: -33.790
flat angles P-C4'-P energy: -21.905
tors. eta vs tors. theta energy: -36.376
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: 2, replica: 7
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -534.788239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.788239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.137348 (E_RNA)
where:
Base-Base interactions energy: -375.720
where: short stacking energy: -151.234
Base-Backbone interact. energy: -2.106
local terms energy: -157.311406
where:
bonds (distance) C4'-P energy: -34.172
bonds (distance) P-C4' energy: -32.011
flat angles C4'-P-C4' energy: -34.706
flat angles P-C4'-P energy: -19.562
tors. eta vs tors. theta energy: -36.861
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -483.990393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.990393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.214366 (E_RNA)
where:
Base-Base interactions energy: -330.453
where: short stacking energy: -128.753
Base-Backbone interact. energy: -0.438
local terms energy: -153.323391
where:
bonds (distance) C4'-P energy: -34.274
bonds (distance) P-C4' energy: -32.562
flat angles C4'-P-C4' energy: -32.161
flat angles P-C4'-P energy: -22.733
tors. eta vs tors. theta energy: -31.594
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -495.170978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.170978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.424840 (E_RNA)
where:
Base-Base interactions energy: -336.889
where: short stacking energy: -139.773
Base-Backbone interact. energy: -0.488
local terms energy: -158.047069
where:
bonds (distance) C4'-P energy: -30.768
bonds (distance) P-C4' energy: -32.287
flat angles C4'-P-C4' energy: -30.737
flat angles P-C4'-P energy: -25.268
tors. eta vs tors. theta energy: -38.987
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -491.911614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.911614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.055265 (E_RNA)
where:
Base-Base interactions energy: -338.040
where: short stacking energy: -138.547
Base-Backbone interact. energy: 0.222
local terms energy: -156.236789
where:
bonds (distance) C4'-P energy: -33.684
bonds (distance) P-C4' energy: -32.595
flat angles C4'-P-C4' energy: -29.866
flat angles P-C4'-P energy: -19.049
tors. eta vs tors. theta energy: -41.042
Dist. restrs. and SS energy: 2.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -461.631215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.631215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.339677 (E_RNA)
where:
Base-Base interactions energy: -320.427
where: short stacking energy: -133.086
Base-Backbone interact. energy: -0.895
local terms energy: -141.017782
where:
bonds (distance) C4'-P energy: -23.913
bonds (distance) P-C4' energy: -29.697
flat angles C4'-P-C4' energy: -34.833
flat angles P-C4'-P energy: -21.787
tors. eta vs tors. theta energy: -30.787
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: 10
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -446.218505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.218505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.283491 (E_RNA)
where:
Base-Base interactions energy: -313.912
where: short stacking energy: -117.943
Base-Backbone interact. energy: -0.074
local terms energy: -134.298315
where:
bonds (distance) C4'-P energy: -25.075
bonds (distance) P-C4' energy: -29.369
flat angles C4'-P-C4' energy: -32.820
flat angles P-C4'-P energy: -11.801
tors. eta vs tors. theta energy: -35.233
Dist. restrs. and SS energy: 2.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -388.717098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.717098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.258675 (E_RNA)
where:
Base-Base interactions energy: -268.285
where: short stacking energy: -110.932
Base-Backbone interact. energy: 1.046
local terms energy: -122.020137
where:
bonds (distance) C4'-P energy: -33.505
bonds (distance) P-C4' energy: -21.061
flat angles C4'-P-C4' energy: -25.047
flat angles P-C4'-P energy: -16.003
tors. eta vs tors. theta energy: -26.405
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -405.519853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.519853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.017239 (E_RNA)
where:
Base-Base interactions energy: -291.260
where: short stacking energy: -104.270
Base-Backbone interact. energy: 1.731
local terms energy: -122.488272
where:
bonds (distance) C4'-P energy: -21.589
bonds (distance) P-C4' energy: -28.256
flat angles C4'-P-C4' energy: -31.761
flat angles P-C4'-P energy: -16.927
tors. eta vs tors. theta energy: -23.956
Dist. restrs. and SS energy: 6.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -408.557453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.557453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.324116 (E_RNA)
where:
Base-Base interactions energy: -293.122
where: short stacking energy: -105.535
Base-Backbone interact. energy: 0.722
local terms energy: -117.924922
where:
bonds (distance) C4'-P energy: -15.756
bonds (distance) P-C4' energy: -33.283
flat angles C4'-P-C4' energy: -35.840
flat angles P-C4'-P energy: -8.841
tors. eta vs tors. theta energy: -24.205
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: 1, replica: 3
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -566.577153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.577153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.294385 (E_RNA)
where:
Base-Base interactions energy: -393.387
where: short stacking energy: -149.870
Base-Backbone interact. energy: 0.808
local terms energy: -174.715001
where:
bonds (distance) C4'-P energy: -30.580
bonds (distance) P-C4' energy: -38.288
flat angles C4'-P-C4' energy: -37.358
flat angles P-C4'-P energy: -23.674
tors. eta vs tors. theta energy: -44.816
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: 7
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -521.138940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.138940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.624085 (E_RNA)
where:
Base-Base interactions energy: -363.636
where: short stacking energy: -142.239
Base-Backbone interact. energy: -0.945
local terms energy: -157.042684
where:
bonds (distance) C4'-P energy: -23.709
bonds (distance) P-C4' energy: -32.538
flat angles C4'-P-C4' energy: -38.959
flat angles P-C4'-P energy: -21.699
tors. eta vs tors. theta energy: -40.137
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: 5
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -517.353915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.353915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.128476 (E_RNA)
where:
Base-Base interactions energy: -358.772
where: short stacking energy: -145.162
Base-Backbone interact. energy: -1.351
local terms energy: -158.004938
where:
bonds (distance) C4'-P energy: -30.293
bonds (distance) P-C4' energy: -36.967
flat angles C4'-P-C4' energy: -33.047
flat angles P-C4'-P energy: -21.979
tors. eta vs tors. theta energy: -35.720
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -478.940428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.940428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.510027 (E_RNA)
where:
Base-Base interactions energy: -337.397
where: short stacking energy: -125.716
Base-Backbone interact. energy: 1.603
local terms energy: -143.716278
where:
bonds (distance) C4'-P energy: -29.414
bonds (distance) P-C4' energy: -27.111
flat angles C4'-P-C4' energy: -30.339
flat angles P-C4'-P energy: -22.734
tors. eta vs tors. theta energy: -34.118
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: 8
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -475.537523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.537523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.770188 (E_RNA)
where:
Base-Base interactions energy: -325.668
where: short stacking energy: -133.132
Base-Backbone interact. energy: -1.199
local terms energy: -148.903653
where:
bonds (distance) C4'-P energy: -24.374
bonds (distance) P-C4' energy: -35.623
flat angles C4'-P-C4' energy: -31.408
flat angles P-C4'-P energy: -22.077
tors. eta vs tors. theta energy: -35.422
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: 6, replica: 6
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -479.120919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.120919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.861366 (E_RNA)
where:
Base-Base interactions energy: -337.308
where: short stacking energy: -139.433
Base-Backbone interact. energy: -0.998
local terms energy: -143.554988
where:
bonds (distance) C4'-P energy: -25.578
bonds (distance) P-C4' energy: -25.672
flat angles C4'-P-C4' energy: -32.153
flat angles P-C4'-P energy: -16.472
tors. eta vs tors. theta energy: -43.680
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: 7, replica: 10
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -468.515364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.515364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.462195 (E_RNA)
where:
Base-Base interactions energy: -315.870
where: short stacking energy: -130.804
Base-Backbone interact. energy: -0.773
local terms energy: -152.819717
where:
bonds (distance) C4'-P energy: -22.434
bonds (distance) P-C4' energy: -33.629
flat angles C4'-P-C4' energy: -32.085
flat angles P-C4'-P energy: -23.118
tors. eta vs tors. theta energy: -41.553
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: 8, replica: 2
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -398.560876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.560876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.082608 (E_RNA)
where:
Base-Base interactions energy: -265.393
where: short stacking energy: -96.686
Base-Backbone interact. energy: 0.115
local terms energy: -133.805287
where:
bonds (distance) C4'-P energy: -26.709
bonds (distance) P-C4' energy: -26.294
flat angles C4'-P-C4' energy: -31.103
flat angles P-C4'-P energy: -23.824
tors. eta vs tors. theta energy: -25.875
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -413.806197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.806197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.432028 (E_RNA)
where:
Base-Base interactions energy: -286.551
where: short stacking energy: -112.860
Base-Backbone interact. energy: 0.493
local terms energy: -130.374207
where:
bonds (distance) C4'-P energy: -25.451
bonds (distance) P-C4' energy: -28.967
flat angles C4'-P-C4' energy: -28.023
flat angles P-C4'-P energy: -14.502
tors. eta vs tors. theta energy: -33.431
Dist. restrs. and SS energy: 2.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -427.380419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.380419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.538618 (E_RNA)
where:
Base-Base interactions energy: -309.531
where: short stacking energy: -114.399
Base-Backbone interact. energy: -0.983
local terms energy: -117.024446
where:
bonds (distance) C4'-P energy: -18.205
bonds (distance) P-C4' energy: -29.540
flat angles C4'-P-C4' energy: -20.709
flat angles P-C4'-P energy: -20.943
tors. eta vs tors. theta energy: -27.628
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: 1, replica: 3
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -537.295079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.295079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.495835 (E_RNA)
where:
Base-Base interactions energy: -371.014
where: short stacking energy: -142.116
Base-Backbone interact. energy: -2.905
local terms energy: -163.576613
where:
bonds (distance) C4'-P energy: -34.809
bonds (distance) P-C4' energy: -32.208
flat angles C4'-P-C4' energy: -34.761
flat angles P-C4'-P energy: -26.962
tors. eta vs tors. theta energy: -34.837
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: 5
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -531.690774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.690774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.573051 (E_RNA)
where:
Base-Base interactions energy: -365.465
where: short stacking energy: -152.773
Base-Backbone interact. energy: -1.651
local terms energy: -165.456874
where:
bonds (distance) C4'-P energy: -33.945
bonds (distance) P-C4' energy: -34.712
flat angles C4'-P-C4' energy: -33.796
flat angles P-C4'-P energy: -20.180
tors. eta vs tors. theta energy: -42.823
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: 3, replica: 7
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -530.396060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.396060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.865240 (E_RNA)
where:
Base-Base interactions energy: -380.315
where: short stacking energy: -147.577
Base-Backbone interact. energy: 0.425
local terms energy: -150.975055
where:
bonds (distance) C4'-P energy: -25.554
bonds (distance) P-C4' energy: -30.617
flat angles C4'-P-C4' energy: -38.499
flat angles P-C4'-P energy: -17.401
tors. eta vs tors. theta energy: -38.905
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: 9
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -493.925979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.925979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.014415 (E_RNA)
where:
Base-Base interactions energy: -334.027
where: short stacking energy: -124.749
Base-Backbone interact. energy: -0.866
local terms energy: -159.121673
where:
bonds (distance) C4'-P energy: -32.632
bonds (distance) P-C4' energy: -36.937
flat angles C4'-P-C4' energy: -31.227
flat angles P-C4'-P energy: -20.436
tors. eta vs tors. theta energy: -37.890
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -492.896826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.896826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.080290 (E_RNA)
where:
Base-Base interactions energy: -335.934
where: short stacking energy: -136.475
Base-Backbone interact. energy: -1.228
local terms energy: -155.918438
where:
bonds (distance) C4'-P energy: -30.155
bonds (distance) P-C4' energy: -35.735
flat angles C4'-P-C4' energy: -28.075
flat angles P-C4'-P energy: -23.080
tors. eta vs tors. theta energy: -38.875
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: 6
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -474.730803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.730803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.166324 (E_RNA)
where:
Base-Base interactions energy: -331.400
where: short stacking energy: -117.593
Base-Backbone interact. energy: -1.103
local terms energy: -143.663190
where:
bonds (distance) C4'-P energy: -34.947
bonds (distance) P-C4' energy: -27.459
flat angles C4'-P-C4' energy: -24.937
flat angles P-C4'-P energy: -23.560
tors. eta vs tors. theta energy: -32.760
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: 7, replica: 10
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -463.714251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.714251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.040463 (E_RNA)
where:
Base-Base interactions energy: -309.914
where: short stacking energy: -123.649
Base-Backbone interact. energy: -1.068
local terms energy: -153.057512
where:
bonds (distance) C4'-P energy: -28.101
bonds (distance) P-C4' energy: -35.704
flat angles C4'-P-C4' energy: -30.315
flat angles P-C4'-P energy: -24.799
tors. eta vs tors. theta energy: -34.139
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: 8, replica: 4
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -415.901733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.901733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.059319 (E_RNA)
where:
Base-Base interactions energy: -274.446
where: short stacking energy: -108.937
Base-Backbone interact. energy: -1.384
local terms energy: -145.228839
where:
bonds (distance) C4'-P energy: -27.390
bonds (distance) P-C4' energy: -26.159
flat angles C4'-P-C4' energy: -35.688
flat angles P-C4'-P energy: -20.001
tors. eta vs tors. theta energy: -35.992
Dist. restrs. and SS energy: 5.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -381.053565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.053565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.448960 (E_RNA)
where:
Base-Base interactions energy: -261.557
where: short stacking energy: -92.886
Base-Backbone interact. energy: -1.107
local terms energy: -118.785001
where:
bonds (distance) C4'-P energy: -26.845
bonds (distance) P-C4' energy: -31.708
flat angles C4'-P-C4' energy: -24.733
flat angles P-C4'-P energy: -25.184
tors. eta vs tors. theta energy: -10.315
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -402.188912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.188912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.572896 (E_RNA)
where:
Base-Base interactions energy: -285.698
where: short stacking energy: -110.054
Base-Backbone interact. energy: 2.049
local terms energy: -118.924523
where:
bonds (distance) C4'-P energy: -25.266
bonds (distance) P-C4' energy: -29.102
flat angles C4'-P-C4' energy: -25.370
flat angles P-C4'-P energy: -16.469
tors. eta vs tors. theta energy: -22.718
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -552.700462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.700462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.521950 (E_RNA)
where:
Base-Base interactions energy: -375.450
where: short stacking energy: -163.430
Base-Backbone interact. energy: -0.774
local terms energy: -177.297347
where:
bonds (distance) C4'-P energy: -36.771
bonds (distance) P-C4' energy: -32.979
flat angles C4'-P-C4' energy: -38.063
flat angles P-C4'-P energy: -26.409
tors. eta vs tors. theta energy: -43.075
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: 392
Temperature: 0.950000
Total energy: -545.948006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.948006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.132890 (E_RNA)
where:
Base-Base interactions energy: -394.293
where: short stacking energy: -152.459
Base-Backbone interact. energy: -0.202
local terms energy: -151.638227
where:
bonds (distance) C4'-P energy: -30.471
bonds (distance) P-C4' energy: -34.415
flat angles C4'-P-C4' energy: -33.720
flat angles P-C4'-P energy: -13.606
tors. eta vs tors. theta energy: -39.426
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -529.425788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.425788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.929251 (E_RNA)
where:
Base-Base interactions energy: -376.874
where: short stacking energy: -145.478
Base-Backbone interact. energy: 0.008
local terms energy: -153.063212
where:
bonds (distance) C4'-P energy: -28.869
bonds (distance) P-C4' energy: -34.140
flat angles C4'-P-C4' energy: -34.996
flat angles P-C4'-P energy: -18.054
tors. eta vs tors. theta energy: -37.004
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: 4, replica: 9
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -490.674764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.674764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.199340 (E_RNA)
where:
Base-Base interactions energy: -352.568
where: short stacking energy: -145.753
Base-Backbone interact. energy: -0.548
local terms energy: -138.082880
where:
bonds (distance) C4'-P energy: -22.486
bonds (distance) P-C4' energy: -34.209
flat angles C4'-P-C4' energy: -28.339
flat angles P-C4'-P energy: -14.814
tors. eta vs tors. theta energy: -38.234
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: 6
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -496.090170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.090170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.029886 (E_RNA)
where:
Base-Base interactions energy: -356.807
where: short stacking energy: -134.774
Base-Backbone interact. energy: 0.175
local terms energy: -142.397828
where:
bonds (distance) C4'-P energy: -30.420
bonds (distance) P-C4' energy: -29.531
flat angles C4'-P-C4' energy: -28.079
flat angles P-C4'-P energy: -18.475
tors. eta vs tors. theta energy: -35.893
Dist. restrs. and SS energy: 2.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -451.930369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.930369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.234327 (E_RNA)
where:
Base-Base interactions energy: -305.245
where: short stacking energy: -115.476
Base-Backbone interact. energy: -1.122
local terms energy: -145.866961
where:
bonds (distance) C4'-P energy: -28.775
bonds (distance) P-C4' energy: -27.835
flat angles C4'-P-C4' energy: -38.576
flat angles P-C4'-P energy: -23.003
tors. eta vs tors. theta energy: -27.679
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: 4
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -393.615688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.615688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.085422 (E_RNA)
where:
Base-Base interactions energy: -268.513
where: short stacking energy: -113.357
Base-Backbone interact. energy: -0.603
local terms energy: -133.969838
where:
bonds (distance) C4'-P energy: -31.841
bonds (distance) P-C4' energy: -32.283
flat angles C4'-P-C4' energy: -29.632
flat angles P-C4'-P energy: -12.130
tors. eta vs tors. theta energy: -28.084
Dist. restrs. and SS energy: 9.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -437.165074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.165074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.976374 (E_RNA)
where:
Base-Base interactions energy: -295.409
where: short stacking energy: -115.181
Base-Backbone interact. energy: -0.543
local terms energy: -142.023591
where:
bonds (distance) C4'-P energy: -25.922
bonds (distance) P-C4' energy: -26.012
flat angles C4'-P-C4' energy: -34.645
flat angles P-C4'-P energy: -19.799
tors. eta vs tors. theta energy: -35.644
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -413.681737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.681737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.214335 (E_RNA)
where:
Base-Base interactions energy: -292.240
where: short stacking energy: -120.734
Base-Backbone interact. energy: -0.911
local terms energy: -121.063123
where:
bonds (distance) C4'-P energy: -27.835
bonds (distance) P-C4' energy: -32.673
flat angles C4'-P-C4' energy: -24.047
flat angles P-C4'-P energy: -7.407
tors. eta vs tors. theta energy: -29.101
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -379.520038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.520038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.130595 (E_RNA)
where:
Base-Base interactions energy: -259.324
where: short stacking energy: -99.385
Base-Backbone interact. energy: -1.109
local terms energy: -119.697033
where:
bonds (distance) C4'-P energy: -32.492
bonds (distance) P-C4' energy: -28.164
flat angles C4'-P-C4' energy: -25.615
flat angles P-C4'-P energy: -17.700
tors. eta vs tors. theta energy: -15.727
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: 5
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -561.653956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.653956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.948507 (E_RNA)
where:
Base-Base interactions energy: -386.009
where: short stacking energy: -146.892
Base-Backbone interact. energy: 0.202
local terms energy: -177.141461
where:
bonds (distance) C4'-P energy: -33.607
bonds (distance) P-C4' energy: -38.284
flat angles C4'-P-C4' energy: -35.564
flat angles P-C4'-P energy: -28.093
tors. eta vs tors. theta energy: -41.594
Dist. restrs. and SS energy: 1.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -565.310242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.310242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.565668 (E_RNA)
where:
Base-Base interactions energy: -404.490
where: short stacking energy: -158.560
Base-Backbone interact. energy: 1.177
local terms energy: -163.252305
where:
bonds (distance) C4'-P energy: -33.858
bonds (distance) P-C4' energy: -29.151
flat angles C4'-P-C4' energy: -39.178
flat angles P-C4'-P energy: -18.677
tors. eta vs tors. theta energy: -42.388
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: 3, replica: 3
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -522.476959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.476959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.759166 (E_RNA)
where:
Base-Base interactions energy: -368.692
where: short stacking energy: -142.996
Base-Backbone interact. energy: -1.679
local terms energy: -152.387342
where:
bonds (distance) C4'-P energy: -29.708
bonds (distance) P-C4' energy: -28.019
flat angles C4'-P-C4' energy: -34.299
flat angles P-C4'-P energy: -21.339
tors. eta vs tors. theta energy: -39.021
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: 6
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -508.779286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.779286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.985639 (E_RNA)
where:
Base-Base interactions energy: -354.116
where: short stacking energy: -144.961
Base-Backbone interact. energy: -1.055
local terms energy: -154.815327
where:
bonds (distance) C4'-P energy: -31.245
bonds (distance) P-C4' energy: -32.557
flat angles C4'-P-C4' energy: -33.652
flat angles P-C4'-P energy: -17.850
tors. eta vs tors. theta energy: -39.512
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: 5, replica: 9
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -496.887696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.887696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.366349 (E_RNA)
where:
Base-Base interactions energy: -342.033
where: short stacking energy: -156.420
Base-Backbone interact. energy: -0.151
local terms energy: -155.183080
where:
bonds (distance) C4'-P energy: -22.316
bonds (distance) P-C4' energy: -34.718
flat angles C4'-P-C4' energy: -32.267
flat angles P-C4'-P energy: -26.499
tors. eta vs tors. theta energy: -39.382
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -455.925620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.925620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.637570 (E_RNA)
where:
Base-Base interactions energy: -307.580
where: short stacking energy: -122.226
Base-Backbone interact. energy: -0.659
local terms energy: -148.398434
where:
bonds (distance) C4'-P energy: -27.964
bonds (distance) P-C4' energy: -26.797
flat angles C4'-P-C4' energy: -35.558
flat angles P-C4'-P energy: -25.138
tors. eta vs tors. theta energy: -32.942
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: 7, replica: 4
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -424.792396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.792396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.836074 (E_RNA)
where:
Base-Base interactions energy: -297.348
where: short stacking energy: -126.213
Base-Backbone interact. energy: -0.472
local terms energy: -131.016213
where:
bonds (distance) C4'-P energy: -24.045
bonds (distance) P-C4' energy: -28.202
flat angles C4'-P-C4' energy: -28.100
flat angles P-C4'-P energy: -13.094
tors. eta vs tors. theta energy: -37.575
Dist. restrs. and SS energy: 4.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -440.299738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.299738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.629433 (E_RNA)
where:
Base-Base interactions energy: -311.901
where: short stacking energy: -122.149
Base-Backbone interact. energy: -0.467
local terms energy: -128.261433
where:
bonds (distance) C4'-P energy: -29.479
bonds (distance) P-C4' energy: -24.096
flat angles C4'-P-C4' energy: -31.004
flat angles P-C4'-P energy: -13.773
tors. eta vs tors. theta energy: -29.910
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: 9, replica: 10
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -425.342398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.342398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.497384 (E_RNA)
where:
Base-Base interactions energy: -304.792
where: short stacking energy: -122.386
Base-Backbone interact. energy: 2.117
local terms energy: -122.821779
where:
bonds (distance) C4'-P energy: -28.360
bonds (distance) P-C4' energy: -26.334
flat angles C4'-P-C4' energy: -25.170
flat angles P-C4'-P energy: -13.393
tors. eta vs tors. theta energy: -29.566
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -357.191221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.191221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.051562 (E_RNA)
where:
Base-Base interactions energy: -238.551
where: short stacking energy: -99.668
Base-Backbone interact. energy: -0.579
local terms energy: -120.921636
where:
bonds (distance) C4'-P energy: -26.254
bonds (distance) P-C4' energy: -30.783
flat angles C4'-P-C4' energy: -26.874
flat angles P-C4'-P energy: -20.678
tors. eta vs tors. theta energy: -16.332
Dist. restrs. and SS energy: 2.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -569.733141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.733141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.304002 (E_RNA)
where:
Base-Base interactions energy: -400.363
where: short stacking energy: -151.642
Base-Backbone interact. energy: -0.827
local terms energy: -169.114059
where:
bonds (distance) C4'-P energy: -33.643
bonds (distance) P-C4' energy: -31.926
flat angles C4'-P-C4' energy: -38.729
flat angles P-C4'-P energy: -20.540
tors. eta vs tors. theta energy: -44.276
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: 5
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -537.759379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.759379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.581922 (E_RNA)
where:
Base-Base interactions energy: -383.354
where: short stacking energy: -145.402
Base-Backbone interact. energy: 2.132
local terms energy: -157.360149
where:
bonds (distance) C4'-P energy: -36.259
bonds (distance) P-C4' energy: -31.199
flat angles C4'-P-C4' energy: -31.771
flat angles P-C4'-P energy: -19.593
tors. eta vs tors. theta energy: -38.539
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -524.506895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.506895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.028546 (E_RNA)
where:
Base-Base interactions energy: -369.774
where: short stacking energy: -143.002
Base-Backbone interact. energy: -1.392
local terms energy: -153.863365
where:
bonds (distance) C4'-P energy: -27.322
bonds (distance) P-C4' energy: -29.175
flat angles C4'-P-C4' energy: -36.394
flat angles P-C4'-P energy: -17.220
tors. eta vs tors. theta energy: -43.752
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -518.803741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.803741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.238095 (E_RNA)
where:
Base-Base interactions energy: -358.789
where: short stacking energy: -148.561
Base-Backbone interact. energy: -0.500
local terms energy: -160.948627
where:
bonds (distance) C4'-P energy: -31.263
bonds (distance) P-C4' energy: -31.896
flat angles C4'-P-C4' energy: -37.568
flat angles P-C4'-P energy: -17.397
tors. eta vs tors. theta energy: -42.826
Dist. restrs. and SS energy: 1.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -487.210639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.210639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.975809 (E_RNA)
where:
Base-Base interactions energy: -345.259
where: short stacking energy: -143.666
Base-Backbone interact. energy: 0.070
local terms energy: -142.787076
where:
bonds (distance) C4'-P energy: -25.094
bonds (distance) P-C4' energy: -37.948
flat angles C4'-P-C4' energy: -31.290
flat angles P-C4'-P energy: -11.824
tors. eta vs tors. theta energy: -36.630
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -476.510165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.510165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.805165 (E_RNA)
where:
Base-Base interactions energy: -330.841
where: short stacking energy: -126.404
Base-Backbone interact. energy: -0.576
local terms energy: -145.387745
where:
bonds (distance) C4'-P energy: -35.853
bonds (distance) P-C4' energy: -30.473
flat angles C4'-P-C4' energy: -30.933
flat angles P-C4'-P energy: -14.363
tors. eta vs tors. theta energy: -33.765
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: 1
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -455.557893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.557893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.935924 (E_RNA)
where:
Base-Base interactions energy: -311.956
where: short stacking energy: -128.653
Base-Backbone interact. energy: -1.642
local terms energy: -142.337942
where:
bonds (distance) C4'-P energy: -25.080
bonds (distance) P-C4' energy: -30.245
flat angles C4'-P-C4' energy: -34.742
flat angles P-C4'-P energy: -20.550
tors. eta vs tors. theta energy: -31.722
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: 394
Temperature: 1.250000
Total energy: -397.474817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.474817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.142710 (E_RNA)
where:
Base-Base interactions energy: -261.648
where: short stacking energy: -110.716
Base-Backbone interact. energy: -1.221
local terms energy: -139.273907
where:
bonds (distance) C4'-P energy: -26.558
bonds (distance) P-C4' energy: -28.143
flat angles C4'-P-C4' energy: -32.618
flat angles P-C4'-P energy: -20.962
tors. eta vs tors. theta energy: -30.993
Dist. restrs. and SS energy: 4.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -411.364688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.364688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.580183 (E_RNA)
where:
Base-Base interactions energy: -288.714
where: short stacking energy: -110.088
Base-Backbone interact. energy: -1.668
local terms energy: -121.197990
where:
bonds (distance) C4'-P energy: -26.269
bonds (distance) P-C4' energy: -24.580
flat angles C4'-P-C4' energy: -29.411
flat angles P-C4'-P energy: -11.912
tors. eta vs tors. theta energy: -29.026
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: 10, replica: 2
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -376.438166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.438166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.342132 (E_RNA)
where:
Base-Base interactions energy: -244.318
where: short stacking energy: -94.741
Base-Backbone interact. energy: -1.209
local terms energy: -131.815423
where:
bonds (distance) C4'-P energy: -25.641
bonds (distance) P-C4' energy: -29.793
flat angles C4'-P-C4' energy: -32.235
flat angles P-C4'-P energy: -24.054
tors. eta vs tors. theta energy: -20.092
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -581.271438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.271438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.771630 (E_RNA)
where:
Base-Base interactions energy: -411.073
where: short stacking energy: -160.877
Base-Backbone interact. energy: -1.261
local terms energy: -169.437973
where:
bonds (distance) C4'-P energy: -28.910
bonds (distance) P-C4' energy: -36.918
flat angles C4'-P-C4' energy: -35.435
flat angles P-C4'-P energy: -23.836
tors. eta vs tors. theta energy: -44.339
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: 3
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -527.034490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.034490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.915165 (E_RNA)
where:
Base-Base interactions energy: -367.918
where: short stacking energy: -139.975
Base-Backbone interact. energy: 2.455
local terms energy: -162.452283
where:
bonds (distance) C4'-P energy: -30.819
bonds (distance) P-C4' energy: -34.870
flat angles C4'-P-C4' energy: -33.740
flat angles P-C4'-P energy: -25.809
tors. eta vs tors. theta energy: -37.215
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: 5
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -526.150563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.150563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.367747 (E_RNA)
where:
Base-Base interactions energy: -366.039
where: short stacking energy: -143.899
Base-Backbone interact. energy: 1.042
local terms energy: -163.370981
where:
bonds (distance) C4'-P energy: -33.662
bonds (distance) P-C4' energy: -32.536
flat angles C4'-P-C4' energy: -31.500
flat angles P-C4'-P energy: -25.058
tors. eta vs tors. theta energy: -40.615
Dist. restrs. and SS energy: 2.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -504.555852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.555852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.812608 (E_RNA)
where:
Base-Base interactions energy: -348.999
where: short stacking energy: -151.356
Base-Backbone interact. energy: -1.220
local terms energy: -154.594074
where:
bonds (distance) C4'-P energy: -20.631
bonds (distance) P-C4' energy: -29.276
flat angles C4'-P-C4' energy: -40.079
flat angles P-C4'-P energy: -23.860
tors. eta vs tors. theta energy: -40.748
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: 6
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -507.288335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.288335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.654937 (E_RNA)
where:
Base-Base interactions energy: -355.682
where: short stacking energy: -143.594
Base-Backbone interact. energy: -0.596
local terms energy: -151.377268
where:
bonds (distance) C4'-P energy: -22.748
bonds (distance) P-C4' energy: -27.548
flat angles C4'-P-C4' energy: -36.666
flat angles P-C4'-P energy: -24.663
tors. eta vs tors. theta energy: -39.752
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: 1
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -472.916870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.916870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.276274 (E_RNA)
where:
Base-Base interactions energy: -330.576
where: short stacking energy: -140.986
Base-Backbone interact. energy: -1.071
local terms energy: -141.629857
where:
bonds (distance) C4'-P energy: -25.769
bonds (distance) P-C4' energy: -26.270
flat angles C4'-P-C4' energy: -36.198
flat angles P-C4'-P energy: -13.650
tors. eta vs tors. theta energy: -39.743
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: 9
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -452.119514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.119514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.078359 (E_RNA)
where:
Base-Base interactions energy: -312.928
where: short stacking energy: -119.006
Base-Backbone interact. energy: 1.970
local terms energy: -142.120707
where:
bonds (distance) C4'-P energy: -38.848
bonds (distance) P-C4' energy: -31.470
flat angles C4'-P-C4' energy: -26.331
flat angles P-C4'-P energy: -11.953
tors. eta vs tors. theta energy: -33.520
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: 10
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -438.259166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.259166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.974126 (E_RNA)
where:
Base-Base interactions energy: -304.686
where: short stacking energy: -118.390
Base-Backbone interact. energy: 0.123
local terms energy: -135.410847
where:
bonds (distance) C4'-P energy: -23.973
bonds (distance) P-C4' energy: -28.915
flat angles C4'-P-C4' energy: -33.910
flat angles P-C4'-P energy: -15.702
tors. eta vs tors. theta energy: -32.911
Dist. restrs. and SS energy: 1.715 (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: 4
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -390.986968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.986968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.464684 (E_RNA)
where:
Base-Base interactions energy: -261.277
where: short stacking energy: -100.362
Base-Backbone interact. energy: 0.088
local terms energy: -139.275089
where:
bonds (distance) C4'-P energy: -27.008
bonds (distance) P-C4' energy: -30.457
flat angles C4'-P-C4' energy: -31.869
flat angles P-C4'-P energy: -22.560
tors. eta vs tors. theta energy: -27.381
Dist. restrs. and SS energy: 9.478 (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: 2
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -373.528257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.528257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.145697 (E_RNA)
where:
Base-Base interactions energy: -254.914
where: short stacking energy: -96.923
Base-Backbone interact. energy: -0.385
local terms energy: -123.847159
where:
bonds (distance) C4'-P energy: -27.061
bonds (distance) P-C4' energy: -26.523
flat angles C4'-P-C4' energy: -25.110
flat angles P-C4'-P energy: -21.428
tors. eta vs tors. theta energy: -23.724
Dist. restrs. and SS energy: 5.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -540.110306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.110306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.593799 (E_RNA)
where:
Base-Base interactions energy: -371.810
where: short stacking energy: -147.229
Base-Backbone interact. energy: -1.568
local terms energy: -167.215583
where:
bonds (distance) C4'-P energy: -38.056
bonds (distance) P-C4' energy: -31.638
flat angles C4'-P-C4' energy: -34.133
flat angles P-C4'-P energy: -23.599
tors. eta vs tors. theta energy: -39.790
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: 7
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -547.273491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.273491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.672064 (E_RNA)
where:
Base-Base interactions energy: -381.976
where: short stacking energy: -147.358
Base-Backbone interact. energy: -1.295
local terms energy: -164.400589
where:
bonds (distance) C4'-P energy: -33.580
bonds (distance) P-C4' energy: -33.455
flat angles C4'-P-C4' energy: -34.914
flat angles P-C4'-P energy: -23.782
tors. eta vs tors. theta energy: -38.670
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: 5
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -521.742658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.742658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.022226 (E_RNA)
where:
Base-Base interactions energy: -367.805
where: short stacking energy: -148.343
Base-Backbone interact. energy: -0.404
local terms energy: -154.813351
where:
bonds (distance) C4'-P energy: -30.568
bonds (distance) P-C4' energy: -30.443
flat angles C4'-P-C4' energy: -35.892
flat angles P-C4'-P energy: -21.051
tors. eta vs tors. theta energy: -36.860
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: 4, replica: 8
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -510.188216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.188216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.492482 (E_RNA)
where:
Base-Base interactions energy: -336.801
where: short stacking energy: -141.876
Base-Backbone interact. energy: -1.202
local terms energy: -172.489639
where:
bonds (distance) C4'-P energy: -35.210
bonds (distance) P-C4' energy: -31.126
flat angles C4'-P-C4' energy: -37.564
flat angles P-C4'-P energy: -27.393
tors. eta vs tors. theta energy: -41.198
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: 1
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -468.313901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.313901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.484987 (E_RNA)
where:
Base-Base interactions energy: -328.809
where: short stacking energy: -129.534
Base-Backbone interact. energy: -0.456
local terms energy: -139.219825
where:
bonds (distance) C4'-P energy: -23.139
bonds (distance) P-C4' energy: -28.732
flat angles C4'-P-C4' energy: -30.494
flat angles P-C4'-P energy: -21.513
tors. eta vs tors. theta energy: -35.342
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -474.027563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.027563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.903838 (E_RNA)
where:
Base-Base interactions energy: -320.629
where: short stacking energy: -124.542
Base-Backbone interact. energy: -0.801
local terms energy: -153.473330
where:
bonds (distance) C4'-P energy: -34.110
bonds (distance) P-C4' energy: -29.532
flat angles C4'-P-C4' energy: -34.449
flat angles P-C4'-P energy: -18.402
tors. eta vs tors. theta energy: -36.980
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -443.911640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.911640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.503523 (E_RNA)
where:
Base-Base interactions energy: -317.823
where: short stacking energy: -112.762
Base-Backbone interact. energy: -0.728
local terms energy: -125.952147
where:
bonds (distance) C4'-P energy: -17.729
bonds (distance) P-C4' energy: -28.772
flat angles C4'-P-C4' energy: -30.325
flat angles P-C4'-P energy: -20.874
tors. eta vs tors. theta energy: -28.253
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: 396
Temperature: 1.250000
Total energy: -436.951840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.951840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.170122 (E_RNA)
where:
Base-Base interactions energy: -306.486
where: short stacking energy: -125.575
Base-Backbone interact. energy: 0.800
local terms energy: -131.483561
where:
bonds (distance) C4'-P energy: -26.832
bonds (distance) P-C4' energy: -30.622
flat angles C4'-P-C4' energy: -22.606
flat angles P-C4'-P energy: -15.360
tors. eta vs tors. theta energy: -36.063
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -435.797057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.797057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.531061 (E_RNA)
where:
Base-Base interactions energy: -282.340
where: short stacking energy: -110.077
Base-Backbone interact. energy: -0.570
local terms energy: -153.620631
where:
bonds (distance) C4'-P energy: -31.880
bonds (distance) P-C4' energy: -30.387
flat angles C4'-P-C4' energy: -31.544
flat angles P-C4'-P energy: -22.832
tors. eta vs tors. theta energy: -36.978
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: 4
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -387.246028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.246028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.116299 (E_RNA)
where:
Base-Base interactions energy: -267.223
where: short stacking energy: -111.683
Base-Backbone interact. energy: -0.301
local terms energy: -126.592719
where:
bonds (distance) C4'-P energy: -20.846
bonds (distance) P-C4' energy: -31.301
flat angles C4'-P-C4' energy: -26.632
flat angles P-C4'-P energy: -20.286
tors. eta vs tors. theta energy: -27.528
Dist. restrs. and SS energy: 6.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -532.768312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.768312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.807740 (E_RNA)
where:
Base-Base interactions energy: -376.678
where: short stacking energy: -139.264
Base-Backbone interact. energy: -1.347
local terms energy: -154.782357
where:
bonds (distance) C4'-P energy: -39.316
bonds (distance) P-C4' energy: -27.576
flat angles C4'-P-C4' energy: -39.706
flat angles P-C4'-P energy: -19.737
tors. eta vs tors. theta energy: -28.449
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -547.501607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.501607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.287860 (E_RNA)
where:
Base-Base interactions energy: -383.140
where: short stacking energy: -160.847
Base-Backbone interact. energy: 1.584
local terms energy: -166.732095
where:
bonds (distance) C4'-P energy: -35.737
bonds (distance) P-C4' energy: -28.973
flat angles C4'-P-C4' energy: -35.930
flat angles P-C4'-P energy: -25.078
tors. eta vs tors. theta energy: -41.015
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: 3, replica: 7
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -534.353284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.353284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.354624 (E_RNA)
where:
Base-Base interactions energy: -383.709
where: short stacking energy: -150.046
Base-Backbone interact. energy: -1.197
local terms energy: -150.448898
where:
bonds (distance) C4'-P energy: -26.428
bonds (distance) P-C4' energy: -27.472
flat angles C4'-P-C4' energy: -38.753
flat angles P-C4'-P energy: -22.927
tors. eta vs tors. theta energy: -34.868
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: 4, replica: 8
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -507.472504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.472504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.041696 (E_RNA)
where:
Base-Base interactions energy: -340.825
where: short stacking energy: -141.546
Base-Backbone interact. energy: -0.367
local terms energy: -166.849541
where:
bonds (distance) C4'-P energy: -28.130
bonds (distance) P-C4' energy: -38.722
flat angles C4'-P-C4' energy: -37.015
flat angles P-C4'-P energy: -25.589
tors. eta vs tors. theta energy: -37.393
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: 1
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -491.515192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.515192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.030019 (E_RNA)
where:
Base-Base interactions energy: -331.729
where: short stacking energy: -134.434
Base-Backbone interact. energy: -0.298
local terms energy: -160.003417
where:
bonds (distance) C4'-P energy: -33.341
bonds (distance) P-C4' energy: -36.094
flat angles C4'-P-C4' energy: -34.490
flat angles P-C4'-P energy: -16.151
tors. eta vs tors. theta energy: -39.927
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: 6, replica: 6
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -464.031480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.031480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.707575 (E_RNA)
where:
Base-Base interactions energy: -331.696
where: short stacking energy: -128.104
Base-Backbone interact. energy: -0.691
local terms energy: -132.320272
where:
bonds (distance) C4'-P energy: -17.904
bonds (distance) P-C4' energy: -32.964
flat angles C4'-P-C4' energy: -24.931
flat angles P-C4'-P energy: -22.098
tors. eta vs tors. theta energy: -34.423
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -437.062711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.062711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.343693 (E_RNA)
where:
Base-Base interactions energy: -295.573
where: short stacking energy: -115.646
Base-Backbone interact. energy: -0.471
local terms energy: -141.299399
where:
bonds (distance) C4'-P energy: -31.942
bonds (distance) P-C4' energy: -28.600
flat angles C4'-P-C4' energy: -31.000
flat angles P-C4'-P energy: -24.737
tors. eta vs tors. theta energy: -25.020
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: 8, replica: 9
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -437.959301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.959301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.922997 (E_RNA)
where:
Base-Base interactions energy: -303.983
where: short stacking energy: -112.437
Base-Backbone interact. energy: 1.417
local terms energy: -136.357717
where:
bonds (distance) C4'-P energy: -26.706
bonds (distance) P-C4' energy: -26.644
flat angles C4'-P-C4' energy: -34.113
flat angles P-C4'-P energy: -20.816
tors. eta vs tors. theta energy: -28.079
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: 9, replica: 2
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -438.249144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.249144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.521588 (E_RNA)
where:
Base-Base interactions energy: -298.650
where: short stacking energy: -119.282
Base-Backbone interact. energy: -0.225
local terms energy: -139.647146
where:
bonds (distance) C4'-P energy: -30.982
bonds (distance) P-C4' energy: -26.123
flat angles C4'-P-C4' energy: -29.542
flat angles P-C4'-P energy: -17.433
tors. eta vs tors. theta energy: -35.568
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -358.802025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.802025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.368951 (E_RNA)
where:
Base-Base interactions energy: -254.721
where: short stacking energy: -85.684
Base-Backbone interact. energy: -0.182
local terms energy: -114.466679
where:
bonds (distance) C4'-P energy: -25.396
bonds (distance) P-C4' energy: -26.500
flat angles C4'-P-C4' energy: -23.211
flat angles P-C4'-P energy: -17.923
tors. eta vs tors. theta energy: -21.436
Dist. restrs. and SS energy: 10.567 (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: 398
Temperature: 0.900000
Total energy: -546.329338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.329338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.610466 (E_RNA)
where:
Base-Base interactions energy: -382.212
where: short stacking energy: -137.801
Base-Backbone interact. energy: 0.228
local terms energy: -164.626083
where:
bonds (distance) C4'-P energy: -39.209
bonds (distance) P-C4' energy: -32.867
flat angles C4'-P-C4' energy: -37.661
flat angles P-C4'-P energy: -19.386
tors. eta vs tors. theta energy: -35.503
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: 5
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -528.344656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.344656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.632420 (E_RNA)
where:
Base-Base interactions energy: -367.600
where: short stacking energy: -146.526
Base-Backbone interact. energy: 0.651
local terms energy: -162.683987
where:
bonds (distance) C4'-P energy: -32.195
bonds (distance) P-C4' energy: -33.469
flat angles C4'-P-C4' energy: -34.501
flat angles P-C4'-P energy: -21.140
tors. eta vs tors. theta energy: -41.379
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -535.270893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.270893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.564413 (E_RNA)
where:
Base-Base interactions energy: -381.366
where: short stacking energy: -141.393
Base-Backbone interact. energy: -1.251
local terms energy: -152.947188
where:
bonds (distance) C4'-P energy: -29.073
bonds (distance) P-C4' energy: -31.218
flat angles C4'-P-C4' energy: -34.839
flat angles P-C4'-P energy: -17.706
tors. eta vs tors. theta energy: -40.112
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: 8
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -501.362239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.362239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.578472 (E_RNA)
where:
Base-Base interactions energy: -339.310
where: short stacking energy: -144.500
Base-Backbone interact. energy: 0.522
local terms energy: -162.790469
where:
bonds (distance) C4'-P energy: -33.209
bonds (distance) P-C4' energy: -28.477
flat angles C4'-P-C4' energy: -36.635
flat angles P-C4'-P energy: -23.295
tors. eta vs tors. theta energy: -41.176
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: 5, replica: 6
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -464.179110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.179110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.654665 (E_RNA)
where:
Base-Base interactions energy: -310.146
where: short stacking energy: -121.717
Base-Backbone interact. energy: 0.144
local terms energy: -154.652551
where:
bonds (distance) C4'-P energy: -31.311
bonds (distance) P-C4' energy: -33.230
flat angles C4'-P-C4' energy: -35.759
flat angles P-C4'-P energy: -19.367
tors. eta vs tors. theta energy: -34.984
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: 1
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -472.587611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.587611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.337028 (E_RNA)
where:
Base-Base interactions energy: -316.844
where: short stacking energy: -119.754
Base-Backbone interact. energy: -0.534
local terms energy: -155.959346
where:
bonds (distance) C4'-P energy: -29.399
bonds (distance) P-C4' energy: -32.501
flat angles C4'-P-C4' energy: -34.497
flat angles P-C4'-P energy: -29.792
tors. eta vs tors. theta energy: -29.770
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -441.785352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.785352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.172394 (E_RNA)
where:
Base-Base interactions energy: -309.949
where: short stacking energy: -123.371
Base-Backbone interact. energy: 0.815
local terms energy: -133.038977
where:
bonds (distance) C4'-P energy: -29.150
bonds (distance) P-C4' energy: -30.688
flat angles C4'-P-C4' energy: -31.143
flat angles P-C4'-P energy: -11.481
tors. eta vs tors. theta energy: -30.577
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -420.165152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.165152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.483227 (E_RNA)
where:
Base-Base interactions energy: -296.612
where: short stacking energy: -116.738
Base-Backbone interact. energy: -1.242
local terms energy: -122.629102
where:
bonds (distance) C4'-P energy: -26.640
bonds (distance) P-C4' energy: -29.045
flat angles C4'-P-C4' energy: -22.012
flat angles P-C4'-P energy: -17.955
tors. eta vs tors. theta energy: -26.977
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -421.654470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.654470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.903786 (E_RNA)
where:
Base-Base interactions energy: -293.898
where: short stacking energy: -110.934
Base-Backbone interact. energy: 0.088
local terms energy: -128.093928
where:
bonds (distance) C4'-P energy: -19.173
bonds (distance) P-C4' energy: -25.393
flat angles C4'-P-C4' energy: -28.853
flat angles P-C4'-P energy: -15.387
tors. eta vs tors. theta energy: -39.287
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -366.450384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.450384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.281605 (E_RNA)
where:
Base-Base interactions energy: -239.377
where: short stacking energy: -83.110
Base-Backbone interact. energy: -0.879
local terms energy: -130.025826
where:
bonds (distance) C4'-P energy: -31.160
bonds (distance) P-C4' energy: -28.222
flat angles C4'-P-C4' energy: -25.280
flat angles P-C4'-P energy: -19.132
tors. eta vs tors. theta energy: -26.232
Dist. restrs. and SS energy: 3.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -544.868538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.868538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.095247 (E_RNA)
where:
Base-Base interactions energy: -387.322
where: short stacking energy: -139.665
Base-Backbone interact. energy: 0.273
local terms energy: -158.046885
where:
bonds (distance) C4'-P energy: -38.809
bonds (distance) P-C4' energy: -35.400
flat angles C4'-P-C4' energy: -36.264
flat angles P-C4'-P energy: -15.900
tors. eta vs tors. theta energy: -31.674
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -528.713079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.713079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.938231 (E_RNA)
where:
Base-Base interactions energy: -371.592
where: short stacking energy: -140.972
Base-Backbone interact. energy: -1.225
local terms energy: -156.122159
where:
bonds (distance) C4'-P energy: -30.970
bonds (distance) P-C4' energy: -30.124
flat angles C4'-P-C4' energy: -31.749
flat angles P-C4'-P energy: -20.705
tors. eta vs tors. theta energy: -42.574
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -511.607232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.607232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.710829 (E_RNA)
where:
Base-Base interactions energy: -350.089
where: short stacking energy: -140.892
Base-Backbone interact. energy: 2.654
local terms energy: -166.276035
where:
bonds (distance) C4'-P energy: -33.767
bonds (distance) P-C4' energy: -35.651
flat angles C4'-P-C4' energy: -36.127
flat angles P-C4'-P energy: -27.764
tors. eta vs tors. theta energy: -32.966
Dist. restrs. and SS energy: 2.104 (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: 399
Temperature: 1.050000
Total energy: -486.267399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.267399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.112055 (E_RNA)
where:
Base-Base interactions energy: -341.904
where: short stacking energy: -127.280
Base-Backbone interact. energy: -0.628
local terms energy: -144.580101
where:
bonds (distance) C4'-P energy: -19.507
bonds (distance) P-C4' energy: -32.225
flat angles C4'-P-C4' energy: -35.335
flat angles P-C4'-P energy: -22.105
tors. eta vs tors. theta energy: -35.408
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: 5, replica: 8
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -457.119718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.119718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.643968 (E_RNA)
where:
Base-Base interactions energy: -315.120
where: short stacking energy: -120.175
Base-Backbone interact. energy: -0.396
local terms energy: -142.127942
where:
bonds (distance) C4'-P energy: -31.494
bonds (distance) P-C4' energy: -27.529
flat angles C4'-P-C4' energy: -27.132
flat angles P-C4'-P energy: -24.320
tors. eta vs tors. theta energy: -31.652
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: 1
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -493.864669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.864669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.092762 (E_RNA)
where:
Base-Base interactions energy: -343.286
where: short stacking energy: -142.532
Base-Backbone interact. energy: -1.398
local terms energy: -149.409262
where:
bonds (distance) C4'-P energy: -30.854
bonds (distance) P-C4' energy: -30.618
flat angles C4'-P-C4' energy: -30.087
flat angles P-C4'-P energy: -21.850
tors. eta vs tors. theta energy: -36.000
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -441.847463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.847463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.297115 (E_RNA)
where:
Base-Base interactions energy: -303.613
where: short stacking energy: -117.579
Base-Backbone interact. energy: -1.294
local terms energy: -137.390603
where:
bonds (distance) C4'-P energy: -28.455
bonds (distance) P-C4' energy: -29.865
flat angles C4'-P-C4' energy: -26.364
flat angles P-C4'-P energy: -16.842
tors. eta vs tors. theta energy: -35.864
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: 399
Temperature: 1.250000
Total energy: -420.987391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.987391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.978091 (E_RNA)
where:
Base-Base interactions energy: -282.911
where: short stacking energy: -102.932
Base-Backbone interact. energy: 2.669
local terms energy: -143.736017
where:
bonds (distance) C4'-P energy: -25.495
bonds (distance) P-C4' energy: -34.518
flat angles C4'-P-C4' energy: -33.025
flat angles P-C4'-P energy: -24.516
tors. eta vs tors. theta energy: -26.182
Dist. restrs. and SS energy: 2.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -402.712616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.712616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.074530 (E_RNA)
where:
Base-Base interactions energy: -293.897
where: short stacking energy: -104.802
Base-Backbone interact. energy: -1.197
local terms energy: -109.980379
where:
bonds (distance) C4'-P energy: -26.592
bonds (distance) P-C4' energy: -20.651
flat angles C4'-P-C4' energy: -29.045
flat angles P-C4'-P energy: -13.837
tors. eta vs tors. theta energy: -19.856
Dist. restrs. and SS energy: 2.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -367.111708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.111708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.028812 (E_RNA)
where:
Base-Base interactions energy: -243.300
where: short stacking energy: -86.094
Base-Backbone interact. energy: 0.334
local terms energy: -132.063029
where:
bonds (distance) C4'-P energy: -28.669
bonds (distance) P-C4' energy: -31.334
flat angles C4'-P-C4' energy: -30.352
flat angles P-C4'-P energy: -22.262
tors. eta vs tors. theta energy: -19.446
Dist. restrs. and SS energy: 7.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -559.857642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.857642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.773793 (E_RNA)
where:
Base-Base interactions energy: -388.640
where: short stacking energy: -156.716
Base-Backbone interact. energy: -0.131
local terms energy: -172.002968
where:
bonds (distance) C4'-P energy: -36.918
bonds (distance) P-C4' energy: -33.885
flat angles C4'-P-C4' energy: -36.345
flat angles P-C4'-P energy: -19.056
tors. eta vs tors. theta energy: -45.798
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: 3
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -535.087727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.087727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.149006 (E_RNA)
where:
Base-Base interactions energy: -385.480
where: short stacking energy: -150.321
Base-Backbone interact. energy: -0.276
local terms energy: -149.393407
where:
bonds (distance) C4'-P energy: -24.135
bonds (distance) P-C4' energy: -31.465
flat angles C4'-P-C4' energy: -36.909
flat angles P-C4'-P energy: -22.398
tors. eta vs tors. theta energy: -34.486
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -499.236054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.236054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.782795 (E_RNA)
where:
Base-Base interactions energy: -347.503
where: short stacking energy: -134.463
Base-Backbone interact. energy: -3.529
local terms energy: -148.750258
where:
bonds (distance) C4'-P energy: -28.661
bonds (distance) P-C4' energy: -28.774
flat angles C4'-P-C4' energy: -31.880
flat angles P-C4'-P energy: -21.957
tors. eta vs tors. theta energy: -37.478
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: 5
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -501.010689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.010689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.827915 (E_RNA)
where:
Base-Base interactions energy: -357.219
where: short stacking energy: -135.466
Base-Backbone interact. energy: 2.124
local terms energy: -146.732707
where:
bonds (distance) C4'-P energy: -34.918
bonds (distance) P-C4' energy: -32.398
flat angles C4'-P-C4' energy: -24.823
flat angles P-C4'-P energy: -17.347
tors. eta vs tors. theta energy: -37.246
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: 400
Temperature: 1.100000
Total energy: -457.788851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.788851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.088420 (E_RNA)
where:
Base-Base interactions energy: -306.049
where: short stacking energy: -124.416
Base-Backbone interact. energy: -1.530
local terms energy: -150.509601
where:
bonds (distance) C4'-P energy: -30.947
bonds (distance) P-C4' energy: -31.637
flat angles C4'-P-C4' energy: -33.663
flat angles P-C4'-P energy: -17.042
tors. eta vs tors. theta energy: -37.221
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: 1
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -469.756587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.756587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.886283 (E_RNA)
where:
Base-Base interactions energy: -316.767
where: short stacking energy: -132.483
Base-Backbone interact. energy: -0.608
local terms energy: -152.511206
where:
bonds (distance) C4'-P energy: -31.723
bonds (distance) P-C4' energy: -35.097
flat angles C4'-P-C4' energy: -26.064
flat angles P-C4'-P energy: -20.427
tors. eta vs tors. theta energy: -39.201
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: 10
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -453.199179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.199179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.933997 (E_RNA)
where:
Base-Base interactions energy: -321.464
where: short stacking energy: -135.507
Base-Backbone interact. energy: -0.570
local terms energy: -131.899504
where:
bonds (distance) C4'-P energy: -28.750
bonds (distance) P-C4' energy: -33.346
flat angles C4'-P-C4' energy: -26.337
flat angles P-C4'-P energy: -6.542
tors. eta vs tors. theta energy: -36.925
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: 2
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -439.637783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.637783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.179468 (E_RNA)
where:
Base-Base interactions energy: -291.835
where: short stacking energy: -114.235
Base-Backbone interact. energy: -0.713
local terms energy: -147.631231
where:
bonds (distance) C4'-P energy: -33.589
bonds (distance) P-C4' energy: -30.232
flat angles C4'-P-C4' energy: -32.089
flat angles P-C4'-P energy: -14.339
tors. eta vs tors. theta energy: -37.382
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -432.092988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.092988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.907782 (E_RNA)
where:
Base-Base interactions energy: -305.397
where: short stacking energy: -121.261
Base-Backbone interact. energy: -0.357
local terms energy: -127.153714
where:
bonds (distance) C4'-P energy: -29.793
bonds (distance) P-C4' energy: -22.923
flat angles C4'-P-C4' energy: -25.165
flat angles P-C4'-P energy: -22.181
tors. eta vs tors. theta energy: -27.093
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -371.868363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.868363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.288908 (E_RNA)
where:
Base-Base interactions energy: -258.452
where: short stacking energy: -96.021
Base-Backbone interact. energy: -2.001
local terms energy: -112.835081
where:
bonds (distance) C4'-P energy: -29.438
bonds (distance) P-C4' energy: -20.924
flat angles C4'-P-C4' energy: -31.442
flat angles P-C4'-P energy: -18.236
tors. eta vs tors. theta energy: -12.796
Dist. restrs. and SS energy: 1.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -562.589776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.589776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.233707 (E_RNA)
where:
Base-Base interactions energy: -400.551
where: short stacking energy: -145.474
Base-Backbone interact. energy: -0.635
local terms energy: -162.048160
where:
bonds (distance) C4'-P energy: -31.319
bonds (distance) P-C4' energy: -30.491
flat angles C4'-P-C4' energy: -37.502
flat angles P-C4'-P energy: -23.106
tors. eta vs tors. theta energy: -39.629
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: 2, replica: 3
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -529.223989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.223989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.411576 (E_RNA)
where:
Base-Base interactions energy: -399.270
where: short stacking energy: -142.991
Base-Backbone interact. energy: 0.007
local terms energy: -130.148712
where:
bonds (distance) C4'-P energy: -20.548
bonds (distance) P-C4' energy: -27.672
flat angles C4'-P-C4' energy: -33.296
flat angles P-C4'-P energy: -16.775
tors. eta vs tors. theta energy: -31.857
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -497.347716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.347716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.012055 (E_RNA)
where:
Base-Base interactions energy: -340.948
where: short stacking energy: -126.010
Base-Backbone interact. energy: -0.803
local terms energy: -156.260908
where:
bonds (distance) C4'-P energy: -32.843
bonds (distance) P-C4' energy: -32.877
flat angles C4'-P-C4' energy: -34.501
flat angles P-C4'-P energy: -15.620
tors. eta vs tors. theta energy: -40.420
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: 4, replica: 8
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -491.570262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.570262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.981226 (E_RNA)
where:
Base-Base interactions energy: -340.469
where: short stacking energy: -130.641
Base-Backbone interact. energy: -1.549
local terms energy: -149.962597
where:
bonds (distance) C4'-P energy: -26.048
bonds (distance) P-C4' energy: -34.907
flat angles C4'-P-C4' energy: -33.182
flat angles P-C4'-P energy: -21.395
tors. eta vs tors. theta energy: -34.430
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: 5
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -488.370841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.370841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.457910 (E_RNA)
where:
Base-Base interactions energy: -338.019
where: short stacking energy: -134.667
Base-Backbone interact. energy: -1.419
local terms energy: -150.019397
where:
bonds (distance) C4'-P energy: -25.888
bonds (distance) P-C4' energy: -33.092
flat angles C4'-P-C4' energy: -35.271
flat angles P-C4'-P energy: -23.542
tors. eta vs tors. theta energy: -32.227
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: 6, replica: 1
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -477.411365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.411365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.599457 (E_RNA)
where:
Base-Base interactions energy: -331.325
where: short stacking energy: -140.938
Base-Backbone interact. energy: -1.923
local terms energy: -144.351192
where:
bonds (distance) C4'-P energy: -27.711
bonds (distance) P-C4' energy: -29.664
flat angles C4'-P-C4' energy: -28.865
flat angles P-C4'-P energy: -24.780
tors. eta vs tors. theta energy: -33.331
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: 10
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -442.561712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.561712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.858725 (E_RNA)
where:
Base-Base interactions energy: -305.241
where: short stacking energy: -124.365
Base-Backbone interact. energy: 0.357
local terms energy: -137.973867
where:
bonds (distance) C4'-P energy: -27.357
bonds (distance) P-C4' energy: -24.824
flat angles C4'-P-C4' energy: -31.934
flat angles P-C4'-P energy: -20.545
tors. eta vs tors. theta energy: -33.313
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: 8, replica: 9
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -435.993594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.993594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.132504 (E_RNA)
where:
Base-Base interactions energy: -299.995
where: short stacking energy: -125.289
Base-Backbone interact. energy: -0.454
local terms energy: -140.683497
where:
bonds (distance) C4'-P energy: -29.831
bonds (distance) P-C4' energy: -28.817
flat angles C4'-P-C4' energy: -29.806
flat angles P-C4'-P energy: -22.248
tors. eta vs tors. theta energy: -29.981
Dist. restrs. and SS energy: 5.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -414.289481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.289481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.618329 (E_RNA)
where:
Base-Base interactions energy: -286.442
where: short stacking energy: -109.152
Base-Backbone interact. energy: -1.109
local terms energy: -127.067129
where:
bonds (distance) C4'-P energy: -20.612
bonds (distance) P-C4' energy: -26.108
flat angles C4'-P-C4' energy: -35.454
flat angles P-C4'-P energy: -15.231
tors. eta vs tors. theta energy: -29.663
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -384.991604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.991604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.193454 (E_RNA)
where:
Base-Base interactions energy: -275.519
where: short stacking energy: -111.179
Base-Backbone interact. energy: 7.204
local terms energy: -116.878698
where:
bonds (distance) C4'-P energy: -21.703
bonds (distance) P-C4' energy: -29.989
flat angles C4'-P-C4' energy: -18.066
flat angles P-C4'-P energy: -17.897
tors. eta vs tors. theta energy: -29.224
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: 1, replica: 7
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -557.321219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.321219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.692329 (E_RNA)
where:
Base-Base interactions energy: -406.985
where: short stacking energy: -161.244
Base-Backbone interact. energy: -0.767
local terms energy: -149.940029
where:
bonds (distance) C4'-P energy: -31.323
bonds (distance) P-C4' energy: -29.241
flat angles C4'-P-C4' energy: -30.598
flat angles P-C4'-P energy: -14.536
tors. eta vs tors. theta energy: -44.242
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -540.506850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.506850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.727414 (E_RNA)
where:
Base-Base interactions energy: -376.050
where: short stacking energy: -139.833
Base-Backbone interact. energy: -0.759
local terms energy: -163.918766
where:
bonds (distance) C4'-P energy: -31.810
bonds (distance) P-C4' energy: -34.882
flat angles C4'-P-C4' energy: -38.235
flat angles P-C4'-P energy: -25.073
tors. eta vs tors. theta energy: -33.920
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: 6
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -528.629833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.629833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.225232 (E_RNA)
where:
Base-Base interactions energy: -359.420
where: short stacking energy: -152.417
Base-Backbone interact. energy: -0.243
local terms energy: -169.562366
where:
bonds (distance) C4'-P energy: -31.524
bonds (distance) P-C4' energy: -32.760
flat angles C4'-P-C4' energy: -37.914
flat angles P-C4'-P energy: -22.049
tors. eta vs tors. theta energy: -45.315
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -478.978403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.978403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.383544 (E_RNA)
where:
Base-Base interactions energy: -332.543
where: short stacking energy: -142.607
Base-Backbone interact. energy: 0.625
local terms energy: -148.465650
where:
bonds (distance) C4'-P energy: -25.642
bonds (distance) P-C4' energy: -30.479
flat angles C4'-P-C4' energy: -34.767
flat angles P-C4'-P energy: -21.424
tors. eta vs tors. theta energy: -36.154
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: 5, replica: 5
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -490.747036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.747036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.147471 (E_RNA)
where:
Base-Base interactions energy: -343.356
where: short stacking energy: -134.795
Base-Backbone interact. energy: 7.145
local terms energy: -155.936122
where:
bonds (distance) C4'-P energy: -26.134
bonds (distance) P-C4' energy: -28.931
flat angles C4'-P-C4' energy: -32.183
flat angles P-C4'-P energy: -27.026
tors. eta vs tors. theta energy: -41.662
Dist. restrs. and SS energy: 1.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -473.146095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.146095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.231168 (E_RNA)
where:
Base-Base interactions energy: -325.403
where: short stacking energy: -129.987
Base-Backbone interact. energy: -0.757
local terms energy: -147.070793
where:
bonds (distance) C4'-P energy: -27.895
bonds (distance) P-C4' energy: -29.101
flat angles C4'-P-C4' energy: -36.238
flat angles P-C4'-P energy: -22.358
tors. eta vs tors. theta energy: -31.479
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: 7, replica: 9
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -436.614446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.614446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.277777 (E_RNA)
where:
Base-Base interactions energy: -307.266
where: short stacking energy: -118.421
Base-Backbone interact. energy: -0.254
local terms energy: -129.757818
where:
bonds (distance) C4'-P energy: -30.974
bonds (distance) P-C4' energy: -28.441
flat angles C4'-P-C4' energy: -22.420
flat angles P-C4'-P energy: -17.514
tors. eta vs tors. theta energy: -30.408
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: 10
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -435.982159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.982159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.320340 (E_RNA)
where:
Base-Base interactions energy: -292.736
where: short stacking energy: -111.094
Base-Backbone interact. energy: -1.023
local terms energy: -142.561937
where:
bonds (distance) C4'-P energy: -35.465
bonds (distance) P-C4' energy: -20.497
flat angles C4'-P-C4' energy: -31.571
flat angles P-C4'-P energy: -20.578
tors. eta vs tors. theta energy: -34.452
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: 9, replica: 2
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -428.033502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.033502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.292051 (E_RNA)
where:
Base-Base interactions energy: -291.053
where: short stacking energy: -112.953
Base-Backbone interact. energy: -0.863
local terms energy: -136.375845
where:
bonds (distance) C4'-P energy: -27.098
bonds (distance) P-C4' energy: -23.890
flat angles C4'-P-C4' energy: -30.618
flat angles P-C4'-P energy: -23.715
tors. eta vs tors. theta energy: -31.055
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -393.576542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.576542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.066051 (E_RNA)
where:
Base-Base interactions energy: -267.681
where: short stacking energy: -108.216
Base-Backbone interact. energy: -0.960
local terms energy: -125.425841
where:
bonds (distance) C4'-P energy: -21.404
bonds (distance) P-C4' energy: -24.834
flat angles C4'-P-C4' energy: -25.030
flat angles P-C4'-P energy: -21.350
tors. eta vs tors. theta energy: -32.808
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -552.506639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.506639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.705726 (E_RNA)
where:
Base-Base interactions energy: -376.467
where: short stacking energy: -141.189
Base-Backbone interact. energy: 0.367
local terms energy: -176.605514
where:
bonds (distance) C4'-P energy: -33.418
bonds (distance) P-C4' energy: -37.448
flat angles C4'-P-C4' energy: -36.941
flat angles P-C4'-P energy: -27.301
tors. eta vs tors. theta energy: -41.497
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: 2, replica: 3
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -537.235421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.235421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.572045 (E_RNA)
where:
Base-Base interactions energy: -386.406
where: short stacking energy: -148.580
Base-Backbone interact. energy: 0.644
local terms energy: -151.810234
where:
bonds (distance) C4'-P energy: -28.636
bonds (distance) P-C4' energy: -30.545
flat angles C4'-P-C4' energy: -33.868
flat angles P-C4'-P energy: -21.540
tors. eta vs tors. theta energy: -37.220
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: 6
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -520.825060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.825060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.357697 (E_RNA)
where:
Base-Base interactions energy: -362.365
where: short stacking energy: -155.130
Base-Backbone interact. energy: 1.644
local terms energy: -160.636660
where:
bonds (distance) C4'-P energy: -32.527
bonds (distance) P-C4' energy: -36.362
flat angles C4'-P-C4' energy: -27.989
flat angles P-C4'-P energy: -20.540
tors. eta vs tors. theta energy: -43.219
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: 403
Temperature: 1.050000
Total energy: -494.007166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.007166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.542431 (E_RNA)
where:
Base-Base interactions energy: -338.670
where: short stacking energy: -129.454
Base-Backbone interact. energy: -0.282
local terms energy: -155.589890
where:
bonds (distance) C4'-P energy: -28.621
bonds (distance) P-C4' energy: -30.933
flat angles C4'-P-C4' energy: -36.032
flat angles P-C4'-P energy: -21.638
tors. eta vs tors. theta energy: -38.365
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: 5, replica: 8
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -484.386283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.386283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.148215 (E_RNA)
where:
Base-Base interactions energy: -344.194
where: short stacking energy: -125.992
Base-Backbone interact. energy: 2.965
local terms energy: -143.918913
where:
bonds (distance) C4'-P energy: -32.635
bonds (distance) P-C4' energy: -25.688
flat angles C4'-P-C4' energy: -30.243
flat angles P-C4'-P energy: -24.174
tors. eta vs tors. theta energy: -31.179
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: 1
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -456.808219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.808219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.470506 (E_RNA)
where:
Base-Base interactions energy: -306.548
where: short stacking energy: -131.593
Base-Backbone interact. energy: -0.257
local terms energy: -150.665591
where:
bonds (distance) C4'-P energy: -24.552
bonds (distance) P-C4' energy: -31.902
flat angles C4'-P-C4' energy: -37.084
flat angles P-C4'-P energy: -24.939
tors. eta vs tors. theta energy: -32.189
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: 9
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -438.197155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.197155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.845654 (E_RNA)
where:
Base-Base interactions energy: -303.784
where: short stacking energy: -109.065
Base-Backbone interact. energy: -0.829
local terms energy: -134.232905
where:
bonds (distance) C4'-P energy: -26.975
bonds (distance) P-C4' energy: -28.044
flat angles C4'-P-C4' energy: -28.414
flat angles P-C4'-P energy: -21.119
tors. eta vs tors. theta energy: -29.681
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -419.638138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.638138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.221463 (E_RNA)
where:
Base-Base interactions energy: -293.661
where: short stacking energy: -110.504
Base-Backbone interact. energy: 1.686
local terms energy: -128.246149
where:
bonds (distance) C4'-P energy: -23.149
bonds (distance) P-C4' energy: -28.419
flat angles C4'-P-C4' energy: -24.382
flat angles P-C4'-P energy: -23.030
tors. eta vs tors. theta energy: -29.266
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -415.226553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.226553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.372393 (E_RNA)
where:
Base-Base interactions energy: -295.469
where: short stacking energy: -115.684
Base-Backbone interact. energy: -0.574
local terms energy: -119.328546
where:
bonds (distance) C4'-P energy: -15.874
bonds (distance) P-C4' energy: -26.868
flat angles C4'-P-C4' energy: -27.436
flat angles P-C4'-P energy: -18.628
tors. eta vs tors. theta energy: -30.523
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: 10, replica: 4
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -384.058441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.058441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.079564 (E_RNA)
where:
Base-Base interactions energy: -257.216
where: short stacking energy: -97.079
Base-Backbone interact. energy: -0.549
local terms energy: -127.315282
where:
bonds (distance) C4'-P energy: -26.654
bonds (distance) P-C4' energy: -31.565
flat angles C4'-P-C4' energy: -26.078
flat angles P-C4'-P energy: -14.138
tors. eta vs tors. theta energy: -28.879
Dist. restrs. and SS energy: 1.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -546.395840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.395840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.136762 (E_RNA)
where:
Base-Base interactions energy: -388.606
where: short stacking energy: -132.993
Base-Backbone interact. energy: -1.166
local terms energy: -157.364444
where:
bonds (distance) C4'-P energy: -34.262
bonds (distance) P-C4' energy: -30.497
flat angles C4'-P-C4' energy: -35.835
flat angles P-C4'-P energy: -19.978
tors. eta vs tors. theta energy: -36.793
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: 3
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -536.825986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.825986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.945496 (E_RNA)
where:
Base-Base interactions energy: -371.882
where: short stacking energy: -149.938
Base-Backbone interact. energy: -0.517
local terms energy: -164.546237
where:
bonds (distance) C4'-P energy: -31.774
bonds (distance) P-C4' energy: -34.553
flat angles C4'-P-C4' energy: -37.432
flat angles P-C4'-P energy: -21.856
tors. eta vs tors. theta energy: -38.930
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: 3, replica: 5
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -499.429579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.429579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.503468 (E_RNA)
where:
Base-Base interactions energy: -349.752
where: short stacking energy: -138.146
Base-Backbone interact. energy: -2.080
local terms energy: -147.671740
where:
bonds (distance) C4'-P energy: -24.808
bonds (distance) P-C4' energy: -29.229
flat angles C4'-P-C4' energy: -36.822
flat angles P-C4'-P energy: -17.145
tors. eta vs tors. theta energy: -39.668
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: 404
Temperature: 1.050000
Total energy: -512.074024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.074024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.860914 (E_RNA)
where:
Base-Base interactions energy: -356.470
where: short stacking energy: -146.917
Base-Backbone interact. energy: -0.842
local terms energy: -155.548611
where:
bonds (distance) C4'-P energy: -18.345
bonds (distance) P-C4' energy: -34.244
flat angles C4'-P-C4' energy: -37.594
flat angles P-C4'-P energy: -24.210
tors. eta vs tors. theta energy: -41.157
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: 8
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -482.154166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.154166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.215885 (E_RNA)
where:
Base-Base interactions energy: -326.628
where: short stacking energy: -122.244
Base-Backbone interact. energy: -0.741
local terms energy: -155.846985
where:
bonds (distance) C4'-P energy: -31.272
bonds (distance) P-C4' energy: -32.991
flat angles C4'-P-C4' energy: -35.649
flat angles P-C4'-P energy: -20.868
tors. eta vs tors. theta energy: -35.066
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: 6, replica: 1
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -476.495444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.495444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.917573 (E_RNA)
where:
Base-Base interactions energy: -320.128
where: short stacking energy: -128.614
Base-Backbone interact. energy: -1.386
local terms energy: -155.403388
where:
bonds (distance) C4'-P energy: -32.891
bonds (distance) P-C4' energy: -31.700
flat angles C4'-P-C4' energy: -33.361
flat angles P-C4'-P energy: -22.035
tors. eta vs tors. theta energy: -35.416
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: 9
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -435.977665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.977665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.063807 (E_RNA)
where:
Base-Base interactions energy: -315.383
where: short stacking energy: -121.346
Base-Backbone interact. energy: -0.126
local terms energy: -120.555422
where:
bonds (distance) C4'-P energy: -24.688
bonds (distance) P-C4' energy: -24.417
flat angles C4'-P-C4' energy: -30.638
flat angles P-C4'-P energy: -5.757
tors. eta vs tors. theta energy: -35.056
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: 8, replica: 10
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -432.137100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.137100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.794231 (E_RNA)
where:
Base-Base interactions energy: -294.661
where: short stacking energy: -113.564
Base-Backbone interact. energy: 3.621
local terms energy: -141.753667
where:
bonds (distance) C4'-P energy: -26.768
bonds (distance) P-C4' energy: -33.933
flat angles C4'-P-C4' energy: -29.066
flat angles P-C4'-P energy: -23.620
tors. eta vs tors. theta energy: -28.368
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: 9, replica: 2
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -416.319552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.319552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.623158 (E_RNA)
where:
Base-Base interactions energy: -291.768
where: short stacking energy: -102.161
Base-Backbone interact. energy: 0.336
local terms energy: -125.191071
where:
bonds (distance) C4'-P energy: -23.520
bonds (distance) P-C4' energy: -26.677
flat angles C4'-P-C4' energy: -28.702
flat angles P-C4'-P energy: -19.674
tors. eta vs tors. theta energy: -26.618
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: 10, replica: 4
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -391.851528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.851528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.767162 (E_RNA)
where:
Base-Base interactions energy: -286.193
where: short stacking energy: -110.569
Base-Backbone interact. energy: -0.725
local terms energy: -105.849047
where:
bonds (distance) C4'-P energy: -22.125
bonds (distance) P-C4' energy: -23.805
flat angles C4'-P-C4' energy: -22.442
flat angles P-C4'-P energy: -16.085
tors. eta vs tors. theta energy: -21.392
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -552.052995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.052995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.461264 (E_RNA)
where:
Base-Base interactions energy: -396.968
where: short stacking energy: -152.121
Base-Backbone interact. energy: -0.834
local terms energy: -154.658803
where:
bonds (distance) C4'-P energy: -27.317
bonds (distance) P-C4' energy: -34.015
flat angles C4'-P-C4' energy: -29.927
flat angles P-C4'-P energy: -23.150
tors. eta vs tors. theta energy: -40.250
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -525.438670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.438670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.540930 (E_RNA)
where:
Base-Base interactions energy: -350.991
where: short stacking energy: -152.895
Base-Backbone interact. energy: -0.403
local terms energy: -174.146671
where:
bonds (distance) C4'-P energy: -31.526
bonds (distance) P-C4' energy: -36.286
flat angles C4'-P-C4' energy: -35.367
flat angles P-C4'-P energy: -23.284
tors. eta vs tors. theta energy: -47.683
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -527.637211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.637211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.743483 (E_RNA)
where:
Base-Base interactions energy: -384.671
where: short stacking energy: -147.395
Base-Backbone interact. energy: -0.330
local terms energy: -142.743113
where:
bonds (distance) C4'-P energy: -23.550
bonds (distance) P-C4' energy: -30.802
flat angles C4'-P-C4' energy: -35.107
flat angles P-C4'-P energy: -13.338
tors. eta vs tors. theta energy: -39.946
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: 8
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -494.203440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.203440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.904171 (E_RNA)
where:
Base-Base interactions energy: -346.487
where: short stacking energy: -121.724
Base-Backbone interact. energy: -0.342
local terms energy: -149.075262
where:
bonds (distance) C4'-P energy: -26.532
bonds (distance) P-C4' energy: -33.114
flat angles C4'-P-C4' energy: -36.059
flat angles P-C4'-P energy: -24.544
tors. eta vs tors. theta energy: -28.826
Dist. restrs. and SS energy: 1.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -481.334221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.334221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.055647 (E_RNA)
where:
Base-Base interactions energy: -321.934
where: short stacking energy: -128.522
Base-Backbone interact. energy: -0.421
local terms energy: -159.701270
where:
bonds (distance) C4'-P energy: -31.332
bonds (distance) P-C4' energy: -33.024
flat angles C4'-P-C4' energy: -32.204
flat angles P-C4'-P energy: -24.058
tors. eta vs tors. theta energy: -39.084
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: 9
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -484.758866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.758866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.154912 (E_RNA)
where:
Base-Base interactions energy: -333.797
where: short stacking energy: -144.477
Base-Backbone interact. energy: -2.210
local terms energy: -149.147975
where:
bonds (distance) C4'-P energy: -32.506
bonds (distance) P-C4' energy: -27.220
flat angles C4'-P-C4' energy: -31.530
flat angles P-C4'-P energy: -17.336
tors. eta vs tors. theta energy: -40.556
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -452.823570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.823570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.531989 (E_RNA)
where:
Base-Base interactions energy: -295.757
where: short stacking energy: -110.083
Base-Backbone interact. energy: -1.032
local terms energy: -156.742887
where:
bonds (distance) C4'-P energy: -35.670
bonds (distance) P-C4' energy: -36.765
flat angles C4'-P-C4' energy: -36.201
flat angles P-C4'-P energy: -16.202
tors. eta vs tors. theta energy: -31.905
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: 8, replica: 2
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -444.588203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.588203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.898705 (E_RNA)
where:
Base-Base interactions energy: -290.021
where: short stacking energy: -118.507
Base-Backbone interact. energy: -0.655
local terms energy: -155.223233
where:
bonds (distance) C4'-P energy: -28.095
bonds (distance) P-C4' energy: -31.648
flat angles C4'-P-C4' energy: -35.229
flat angles P-C4'-P energy: -22.720
tors. eta vs tors. theta energy: -37.531
Dist. restrs. and SS energy: 1.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -425.467048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.467048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.184219 (E_RNA)
where:
Base-Base interactions energy: -294.607
where: short stacking energy: -115.630
Base-Backbone interact. energy: 0.880
local terms energy: -132.457452
where:
bonds (distance) C4'-P energy: -31.884
bonds (distance) P-C4' energy: -24.247
flat angles C4'-P-C4' energy: -22.660
flat angles P-C4'-P energy: -20.289
tors. eta vs tors. theta energy: -33.377
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -402.577723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.577723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.560686 (E_RNA)
where:
Base-Base interactions energy: -270.722
where: short stacking energy: -105.010
Base-Backbone interact. energy: -1.414
local terms energy: -131.424501
where:
bonds (distance) C4'-P energy: -33.662
bonds (distance) P-C4' energy: -32.131
flat angles C4'-P-C4' energy: -30.964
flat angles P-C4'-P energy: -6.525
tors. eta vs tors. theta energy: -28.142
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: 1, replica: 5
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -549.105481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.105481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.169815 (E_RNA)
where:
Base-Base interactions energy: -367.270
where: short stacking energy: -146.822
Base-Backbone interact. energy: -1.089
local terms energy: -181.810652
where:
bonds (distance) C4'-P energy: -33.930
bonds (distance) P-C4' energy: -37.568
flat angles C4'-P-C4' energy: -36.083
flat angles P-C4'-P energy: -26.805
tors. eta vs tors. theta energy: -47.425
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: 2, replica: 7
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -532.927455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.927455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.353739 (E_RNA)
where:
Base-Base interactions energy: -377.518
where: short stacking energy: -138.863
Base-Backbone interact. energy: -0.444
local terms energy: -155.391889
where:
bonds (distance) C4'-P energy: -32.087
bonds (distance) P-C4' energy: -34.808
flat angles C4'-P-C4' energy: -28.951
flat angles P-C4'-P energy: -19.322
tors. eta vs tors. theta energy: -40.224
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -518.165702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.165702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.554212 (E_RNA)
where:
Base-Base interactions energy: -368.350
where: short stacking energy: -136.479
Base-Backbone interact. energy: -0.923
local terms energy: -149.281633
where:
bonds (distance) C4'-P energy: -21.205
bonds (distance) P-C4' energy: -27.477
flat angles C4'-P-C4' energy: -36.302
flat angles P-C4'-P energy: -24.948
tors. eta vs tors. theta energy: -39.349
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -496.363962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.363962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.314449 (E_RNA)
where:
Base-Base interactions energy: -351.735
where: short stacking energy: -134.104
Base-Backbone interact. energy: -0.698
local terms energy: -146.881524
where:
bonds (distance) C4'-P energy: -29.019
bonds (distance) P-C4' energy: -30.506
flat angles C4'-P-C4' energy: -34.495
flat angles P-C4'-P energy: -21.584
tors. eta vs tors. theta energy: -31.277
Dist. restrs. and SS energy: 2.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -467.092807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.092807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.807900 (E_RNA)
where:
Base-Base interactions energy: -312.274
where: short stacking energy: -129.274
Base-Backbone interact. energy: -0.828
local terms energy: -154.706155
where:
bonds (distance) C4'-P energy: -32.846
bonds (distance) P-C4' energy: -26.626
flat angles C4'-P-C4' energy: -38.240
flat angles P-C4'-P energy: -17.060
tors. eta vs tors. theta energy: -39.933
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -472.012544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.012544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.235923 (E_RNA)
where:
Base-Base interactions energy: -330.917
where: short stacking energy: -126.937
Base-Backbone interact. energy: 0.391
local terms energy: -141.709050
where:
bonds (distance) C4'-P energy: -25.885
bonds (distance) P-C4' energy: -29.339
flat angles C4'-P-C4' energy: -32.507
flat angles P-C4'-P energy: -16.988
tors. eta vs tors. theta energy: -36.990
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -445.750919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.750919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.151444 (E_RNA)
where:
Base-Base interactions energy: -313.290
where: short stacking energy: -136.294
Base-Backbone interact. energy: -0.474
local terms energy: -132.387196
where:
bonds (distance) C4'-P energy: -23.734
bonds (distance) P-C4' energy: -27.577
flat angles C4'-P-C4' energy: -31.908
flat angles P-C4'-P energy: -14.930
tors. eta vs tors. theta energy: -34.238
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -424.873934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.873934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.262000 (E_RNA)
where:
Base-Base interactions energy: -294.564
where: short stacking energy: -118.566
Base-Backbone interact. energy: -0.442
local terms energy: -130.256102
where:
bonds (distance) C4'-P energy: -28.032
bonds (distance) P-C4' energy: -28.762
flat angles C4'-P-C4' energy: -31.102
flat angles P-C4'-P energy: -12.609
tors. eta vs tors. theta energy: -29.751
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: 10
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -412.431622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.431622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.842746 (E_RNA)
where:
Base-Base interactions energy: -279.126
where: short stacking energy: -102.349
Base-Backbone interact. energy: -0.134
local terms energy: -133.583502
where:
bonds (distance) C4'-P energy: -27.612
bonds (distance) P-C4' energy: -35.219
flat angles C4'-P-C4' energy: -29.279
flat angles P-C4'-P energy: -17.251
tors. eta vs tors. theta energy: -24.221
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: 10, replica: 4
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -409.410528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.410528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.338957 (E_RNA)
where:
Base-Base interactions energy: -280.198
where: short stacking energy: -103.119
Base-Backbone interact. energy: 0.881
local terms energy: -131.021385
where:
bonds (distance) C4'-P energy: -32.434
bonds (distance) P-C4' energy: -21.965
flat angles C4'-P-C4' energy: -30.841
flat angles P-C4'-P energy: -20.901
tors. eta vs tors. theta energy: -24.880
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: 1, replica: 5
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -542.929374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.929374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.064414 (E_RNA)
where:
Base-Base interactions energy: -365.757
where: short stacking energy: -149.396
Base-Backbone interact. energy: -0.988
local terms energy: -176.319714
where:
bonds (distance) C4'-P energy: -35.481
bonds (distance) P-C4' energy: -34.079
flat angles C4'-P-C4' energy: -38.744
flat angles P-C4'-P energy: -28.022
tors. eta vs tors. theta energy: -39.994
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: 3
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -525.826104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.826104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.215909 (E_RNA)
where:
Base-Base interactions energy: -366.394
where: short stacking energy: -131.404
Base-Backbone interact. energy: -1.145
local terms energy: -158.677228
where:
bonds (distance) C4'-P energy: -32.521
bonds (distance) P-C4' energy: -37.763
flat angles C4'-P-C4' energy: -27.676
flat angles P-C4'-P energy: -28.084
tors. eta vs tors. theta energy: -32.635
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: 407
Temperature: 1.000000
Total energy: -529.242544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.242544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.671255 (E_RNA)
where:
Base-Base interactions energy: -374.340
where: short stacking energy: -127.798
Base-Backbone interact. energy: -1.530
local terms energy: -153.801059
where:
bonds (distance) C4'-P energy: -32.270
bonds (distance) P-C4' energy: -33.191
flat angles C4'-P-C4' energy: -25.071
flat angles P-C4'-P energy: -27.722
tors. eta vs tors. theta energy: -35.546
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -484.427633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.427633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.707293 (E_RNA)
where:
Base-Base interactions energy: -330.585
where: short stacking energy: -137.104
Base-Backbone interact. energy: -0.372
local terms energy: -153.750093
where:
bonds (distance) C4'-P energy: -29.417
bonds (distance) P-C4' energy: -28.385
flat angles C4'-P-C4' energy: -36.809
flat angles P-C4'-P energy: -21.559
tors. eta vs tors. theta energy: -37.580
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -487.720484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.720484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.095203 (E_RNA)
where:
Base-Base interactions energy: -344.287
where: short stacking energy: -129.512
Base-Backbone interact. energy: -0.701
local terms energy: -143.107386
where:
bonds (distance) C4'-P energy: -24.546
bonds (distance) P-C4' energy: -32.461
flat angles C4'-P-C4' energy: -35.375
flat angles P-C4'-P energy: -15.225
tors. eta vs tors. theta energy: -35.500
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: 6
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -457.841070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.841070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.967081 (E_RNA)
where:
Base-Base interactions energy: -308.408
where: short stacking energy: -126.702
Base-Backbone interact. energy: 2.067
local terms energy: -151.625132
where:
bonds (distance) C4'-P energy: -27.367
bonds (distance) P-C4' energy: -33.564
flat angles C4'-P-C4' energy: -29.701
flat angles P-C4'-P energy: -25.577
tors. eta vs tors. theta energy: -35.415
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -433.883593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.883593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.027349 (E_RNA)
where:
Base-Base interactions energy: -287.728
where: short stacking energy: -112.511
Base-Backbone interact. energy: -1.833
local terms energy: -145.467024
where:
bonds (distance) C4'-P energy: -28.223
bonds (distance) P-C4' energy: -35.699
flat angles C4'-P-C4' energy: -32.054
flat angles P-C4'-P energy: -21.191
tors. eta vs tors. theta energy: -28.300
Dist. restrs. and SS energy: 1.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -444.338939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.338939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.994556 (E_RNA)
where:
Base-Base interactions energy: -298.945
where: short stacking energy: -114.591
Base-Backbone interact. energy: -0.621
local terms energy: -145.428169
where:
bonds (distance) C4'-P energy: -31.097
bonds (distance) P-C4' energy: -33.530
flat angles C4'-P-C4' energy: -32.370
flat angles P-C4'-P energy: -15.523
tors. eta vs tors. theta energy: -32.909
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: 1
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -417.081046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.081046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.475935 (E_RNA)
where:
Base-Base interactions energy: -285.418
where: short stacking energy: -124.300
Base-Backbone interact. energy: -0.495
local terms energy: -131.563275
where:
bonds (distance) C4'-P energy: -22.644
bonds (distance) P-C4' energy: -28.594
flat angles C4'-P-C4' energy: -31.177
flat angles P-C4'-P energy: -10.229
tors. eta vs tors. theta energy: -38.919
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -399.188197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.188197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.875489 (E_RNA)
where:
Base-Base interactions energy: -279.007
where: short stacking energy: -99.816
Base-Backbone interact. energy: 1.494
local terms energy: -122.362672
where:
bonds (distance) C4'-P energy: -19.340
bonds (distance) P-C4' energy: -23.726
flat angles C4'-P-C4' energy: -32.332
flat angles P-C4'-P energy: -23.178
tors. eta vs tors. theta energy: -23.787
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: 1, replica: 5
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -536.497469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.497469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.407696 (E_RNA)
where:
Base-Base interactions energy: -360.633
where: short stacking energy: -147.702
Base-Backbone interact. energy: -0.790
local terms energy: -175.984553
where:
bonds (distance) C4'-P energy: -38.441
bonds (distance) P-C4' energy: -34.392
flat angles C4'-P-C4' energy: -37.176
flat angles P-C4'-P energy: -24.094
tors. eta vs tors. theta energy: -41.881
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -517.249311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.249311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.355178 (E_RNA)
where:
Base-Base interactions energy: -362.049
where: short stacking energy: -141.590
Base-Backbone interact. energy: 0.398
local terms energy: -156.704956
where:
bonds (distance) C4'-P energy: -36.479
bonds (distance) P-C4' energy: -34.739
flat angles C4'-P-C4' energy: -33.064
flat angles P-C4'-P energy: -19.238
tors. eta vs tors. theta energy: -33.186
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: 3, replica: 7
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -519.421095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.421095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.662065 (E_RNA)
where:
Base-Base interactions energy: -367.578
where: short stacking energy: -137.852
Base-Backbone interact. energy: -0.792
local terms energy: -151.291375
where:
bonds (distance) C4'-P energy: -30.878
bonds (distance) P-C4' energy: -27.677
flat angles C4'-P-C4' energy: -39.002
flat angles P-C4'-P energy: -21.927
tors. eta vs tors. theta energy: -31.807
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: 4, replica: 9
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -479.187373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.187373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.752290 (E_RNA)
where:
Base-Base interactions energy: -318.190
where: short stacking energy: -138.348
Base-Backbone interact. energy: -1.021
local terms energy: -160.541315
where:
bonds (distance) C4'-P energy: -26.876
bonds (distance) P-C4' energy: -32.401
flat angles C4'-P-C4' energy: -40.616
flat angles P-C4'-P energy: -23.026
tors. eta vs tors. theta energy: -37.622
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: 8
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -501.776908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.776908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.721151 (E_RNA)
where:
Base-Base interactions energy: -352.495
where: short stacking energy: -136.369
Base-Backbone interact. energy: -1.531
local terms energy: -148.694983
where:
bonds (distance) C4'-P energy: -26.184
bonds (distance) P-C4' energy: -25.243
flat angles C4'-P-C4' energy: -34.659
flat angles P-C4'-P energy: -26.586
tors. eta vs tors. theta energy: -36.023
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: 6, replica: 6
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -459.968156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.968156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.371135 (E_RNA)
where:
Base-Base interactions energy: -316.422
where: short stacking energy: -128.558
Base-Backbone interact. energy: -0.333
local terms energy: -143.616577
where:
bonds (distance) C4'-P energy: -25.958
bonds (distance) P-C4' energy: -32.095
flat angles C4'-P-C4' energy: -27.991
flat angles P-C4'-P energy: -20.760
tors. eta vs tors. theta energy: -36.812
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -463.195951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.195951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.562461 (E_RNA)
where:
Base-Base interactions energy: -317.598
where: short stacking energy: -127.139
Base-Backbone interact. energy: -1.770
local terms energy: -144.194727
where:
bonds (distance) C4'-P energy: -28.366
bonds (distance) P-C4' energy: -31.724
flat angles C4'-P-C4' energy: -30.534
flat angles P-C4'-P energy: -21.119
tors. eta vs tors. theta energy: -32.452
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: 8, replica: 2
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -426.629531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.629531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.293094 (E_RNA)
where:
Base-Base interactions energy: -284.324
where: short stacking energy: -107.366
Base-Backbone interact. energy: 1.314
local terms energy: -144.283199
where:
bonds (distance) C4'-P energy: -30.947
bonds (distance) P-C4' energy: -29.781
flat angles C4'-P-C4' energy: -33.884
flat angles P-C4'-P energy: -24.249
tors. eta vs tors. theta energy: -25.423
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: 9, replica: 1
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -390.067686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.067686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.528150 (E_RNA)
where:
Base-Base interactions energy: -270.142
where: short stacking energy: -107.018
Base-Backbone interact. energy: -0.063
local terms energy: -124.323190
where:
bonds (distance) C4'-P energy: -31.273
bonds (distance) P-C4' energy: -29.016
flat angles C4'-P-C4' energy: -25.305
flat angles P-C4'-P energy: -15.848
tors. eta vs tors. theta energy: -22.882
Dist. restrs. and SS energy: 4.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -385.429681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.429681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.807751 (E_RNA)
where:
Base-Base interactions energy: -265.601
where: short stacking energy: -109.599
Base-Backbone interact. energy: 0.108
local terms energy: -124.315150
where:
bonds (distance) C4'-P energy: -21.102
bonds (distance) P-C4' energy: -24.240
flat angles C4'-P-C4' energy: -30.938
flat angles P-C4'-P energy: -22.238
tors. eta vs tors. theta energy: -25.797
Dist. restrs. and SS energy: 4.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -530.133168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.133168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.549930 (E_RNA)
where:
Base-Base interactions energy: -362.644
where: short stacking energy: -152.545
Base-Backbone interact. energy: 0.134
local terms energy: -168.039680
where:
bonds (distance) C4'-P energy: -29.699
bonds (distance) P-C4' energy: -36.863
flat angles C4'-P-C4' energy: -36.353
flat angles P-C4'-P energy: -23.461
tors. eta vs tors. theta energy: -41.664
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: 7
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -531.133097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.133097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.974121 (E_RNA)
where:
Base-Base interactions energy: -378.757
where: short stacking energy: -137.928
Base-Backbone interact. energy: -1.010
local terms energy: -152.206991
where:
bonds (distance) C4'-P energy: -30.363
bonds (distance) P-C4' energy: -28.356
flat angles C4'-P-C4' energy: -32.826
flat angles P-C4'-P energy: -21.290
tors. eta vs tors. theta energy: -39.372
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -528.696106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.696106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.220998 (E_RNA)
where:
Base-Base interactions energy: -370.720
where: short stacking energy: -142.899
Base-Backbone interact. energy: 1.508
local terms energy: -160.009482
where:
bonds (distance) C4'-P energy: -30.943
bonds (distance) P-C4' energy: -30.163
flat angles C4'-P-C4' energy: -40.174
flat angles P-C4'-P energy: -21.224
tors. eta vs tors. theta energy: -37.505
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -498.855691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.855691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.771824 (E_RNA)
where:
Base-Base interactions energy: -343.874
where: short stacking energy: -132.906
Base-Backbone interact. energy: -0.993
local terms energy: -155.905175
where:
bonds (distance) C4'-P energy: -25.194
bonds (distance) P-C4' energy: -34.630
flat angles C4'-P-C4' energy: -36.603
flat angles P-C4'-P energy: -20.631
tors. eta vs tors. theta energy: -38.847
Dist. restrs. and SS energy: 1.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -489.678751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.678751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.055617 (E_RNA)
where:
Base-Base interactions energy: -348.126
where: short stacking energy: -134.416
Base-Backbone interact. energy: 0.358
local terms energy: -142.288030
where:
bonds (distance) C4'-P energy: -31.175
bonds (distance) P-C4' energy: -25.761
flat angles C4'-P-C4' energy: -33.247
flat angles P-C4'-P energy: -16.486
tors. eta vs tors. theta energy: -35.618
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -458.336910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.336910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.679575 (E_RNA)
where:
Base-Base interactions energy: -305.931
where: short stacking energy: -119.567
Base-Backbone interact. energy: -0.339
local terms energy: -152.409554
where:
bonds (distance) C4'-P energy: -29.049
bonds (distance) P-C4' energy: -30.647
flat angles C4'-P-C4' energy: -34.209
flat angles P-C4'-P energy: -28.008
tors. eta vs tors. theta energy: -30.496
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: 6
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -476.926607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.926607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.348951 (E_RNA)
where:
Base-Base interactions energy: -317.443
where: short stacking energy: -127.056
Base-Backbone interact. energy: -1.205
local terms energy: -158.700966
where:
bonds (distance) C4'-P energy: -37.557
bonds (distance) P-C4' energy: -28.512
flat angles C4'-P-C4' energy: -34.202
flat angles P-C4'-P energy: -18.787
tors. eta vs tors. theta energy: -39.644
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: 2
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -449.733553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.733553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.397519 (E_RNA)
where:
Base-Base interactions energy: -320.891
where: short stacking energy: -120.939
Base-Backbone interact. energy: -1.228
local terms energy: -128.278302
where:
bonds (distance) C4'-P energy: -14.331
bonds (distance) P-C4' energy: -29.844
flat angles C4'-P-C4' energy: -32.311
flat angles P-C4'-P energy: -17.657
tors. eta vs tors. theta energy: -34.135
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: 9, replica: 1
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -388.176346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.176346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.703151 (E_RNA)
where:
Base-Base interactions energy: -258.875
where: short stacking energy: -103.228
Base-Backbone interact. energy: -0.740
local terms energy: -132.087693
where:
bonds (distance) C4'-P energy: -26.903
bonds (distance) P-C4' energy: -30.410
flat angles C4'-P-C4' energy: -29.285
flat angles P-C4'-P energy: -22.471
tors. eta vs tors. theta energy: -23.018
Dist. restrs. and SS energy: 3.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -363.321138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.321138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.907531 (E_RNA)
where:
Base-Base interactions energy: -247.698
where: short stacking energy: -111.293
Base-Backbone interact. energy: 0.577
local terms energy: -121.787217
where:
bonds (distance) C4'-P energy: -29.718
bonds (distance) P-C4' energy: -23.692
flat angles C4'-P-C4' energy: -25.937
flat angles P-C4'-P energy: -16.009
tors. eta vs tors. theta energy: -26.431
Dist. restrs. and SS energy: 5.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -549.024502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.024502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.929585 (E_RNA)
where:
Base-Base interactions energy: -386.861
where: short stacking energy: -143.183
Base-Backbone interact. energy: 1.573
local terms energy: -164.641379
where:
bonds (distance) C4'-P energy: -29.302
bonds (distance) P-C4' energy: -35.915
flat angles C4'-P-C4' energy: -37.872
flat angles P-C4'-P energy: -21.308
tors. eta vs tors. theta energy: -40.244
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: 2, replica: 5
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -529.752773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.752773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.928003 (E_RNA)
where:
Base-Base interactions energy: -358.504
where: short stacking energy: -150.485
Base-Backbone interact. energy: -0.402
local terms energy: -172.022644
where:
bonds (distance) C4'-P energy: -34.943
bonds (distance) P-C4' energy: -30.136
flat angles C4'-P-C4' energy: -39.476
flat angles P-C4'-P energy: -23.423
tors. eta vs tors. theta energy: -44.044
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: 3, replica: 8
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -511.561557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.561557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.203618 (E_RNA)
where:
Base-Base interactions energy: -356.079
where: short stacking energy: -134.368
Base-Backbone interact. energy: 4.547
local terms energy: -160.671012
where:
bonds (distance) C4'-P energy: -29.929
bonds (distance) P-C4' energy: -33.801
flat angles C4'-P-C4' energy: -36.133
flat angles P-C4'-P energy: -22.928
tors. eta vs tors. theta energy: -37.880
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -517.789928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.789928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.000445 (E_RNA)
where:
Base-Base interactions energy: -350.785
where: short stacking energy: -145.246
Base-Backbone interact. energy: 1.088
local terms energy: -168.302748
where:
bonds (distance) C4'-P energy: -35.562
bonds (distance) P-C4' energy: -34.501
flat angles C4'-P-C4' energy: -35.913
flat angles P-C4'-P energy: -23.583
tors. eta vs tors. theta energy: -38.744
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: 410
Temperature: 1.100000
Total energy: -471.339932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.339932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.368411 (E_RNA)
where:
Base-Base interactions energy: -324.280
where: short stacking energy: -132.650
Base-Backbone interact. energy: -0.493
local terms energy: -147.596240
where:
bonds (distance) C4'-P energy: -26.962
bonds (distance) P-C4' energy: -33.550
flat angles C4'-P-C4' energy: -28.418
flat angles P-C4'-P energy: -22.200
tors. eta vs tors. theta energy: -36.466
Dist. restrs. and SS energy: 1.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -457.867555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.867555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.536134 (E_RNA)
where:
Base-Base interactions energy: -316.455
where: short stacking energy: -124.627
Base-Backbone interact. energy: 1.335
local terms energy: -143.416061
where:
bonds (distance) C4'-P energy: -26.582
bonds (distance) P-C4' energy: -28.894
flat angles C4'-P-C4' energy: -34.765
flat angles P-C4'-P energy: -18.046
tors. eta vs tors. theta energy: -35.129
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: 6
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -457.317363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.317363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.052994 (E_RNA)
where:
Base-Base interactions energy: -312.774
where: short stacking energy: -130.853
Base-Backbone interact. energy: 4.136
local terms energy: -149.414928
where:
bonds (distance) C4'-P energy: -29.728
bonds (distance) P-C4' energy: -29.864
flat angles C4'-P-C4' energy: -32.792
flat angles P-C4'-P energy: -21.344
tors. eta vs tors. theta energy: -35.688
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -458.720448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.720448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.232686 (E_RNA)
where:
Base-Base interactions energy: -313.478
where: short stacking energy: -124.922
Base-Backbone interact. energy: -1.766
local terms energy: -144.987939
where:
bonds (distance) C4'-P energy: -28.494
bonds (distance) P-C4' energy: -25.928
flat angles C4'-P-C4' energy: -33.776
flat angles P-C4'-P energy: -22.349
tors. eta vs tors. theta energy: -34.442
Dist. restrs. and SS energy: 1.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -410.867820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.867820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.675285 (E_RNA)
where:
Base-Base interactions energy: -286.772
where: short stacking energy: -114.793
Base-Backbone interact. energy: -0.332
local terms energy: -124.571261
where:
bonds (distance) C4'-P energy: -27.325
bonds (distance) P-C4' energy: -21.462
flat angles C4'-P-C4' energy: -25.668
flat angles P-C4'-P energy: -25.007
tors. eta vs tors. theta energy: -25.109
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -362.482461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.482461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.135379 (E_RNA)
where:
Base-Base interactions energy: -268.544
where: short stacking energy: -100.350
Base-Backbone interact. energy: 1.574
local terms energy: -96.165113
where:
bonds (distance) C4'-P energy: -25.121
bonds (distance) P-C4' energy: -13.796
flat angles C4'-P-C4' energy: -29.612
flat angles P-C4'-P energy: -7.056
tors. eta vs tors. theta energy: -20.580
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: 7
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -545.717913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.717913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.372849 (E_RNA)
where:
Base-Base interactions energy: -386.225
where: short stacking energy: -136.719
Base-Backbone interact. energy: -1.158
local terms energy: -158.990796
where:
bonds (distance) C4'-P energy: -34.595
bonds (distance) P-C4' energy: -28.058
flat angles C4'-P-C4' energy: -39.501
flat angles P-C4'-P energy: -19.356
tors. eta vs tors. theta energy: -37.480
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: 2, replica: 8
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -517.614330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.614330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.792353 (E_RNA)
where:
Base-Base interactions energy: -353.655
where: short stacking energy: -151.690
Base-Backbone interact. energy: -0.532
local terms energy: -163.605207
where:
bonds (distance) C4'-P energy: -33.946
bonds (distance) P-C4' energy: -30.613
flat angles C4'-P-C4' energy: -37.258
flat angles P-C4'-P energy: -23.437
tors. eta vs tors. theta energy: -38.352
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -524.858736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.858736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.124047 (E_RNA)
where:
Base-Base interactions energy: -366.876
where: short stacking energy: -150.902
Base-Backbone interact. energy: -0.419
local terms energy: -158.829041
where:
bonds (distance) C4'-P energy: -32.939
bonds (distance) P-C4' energy: -29.274
flat angles C4'-P-C4' energy: -35.003
flat angles P-C4'-P energy: -19.156
tors. eta vs tors. theta energy: -42.457
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: 4, replica: 3
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -514.646948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.646948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.012957 (E_RNA)
where:
Base-Base interactions energy: -351.961
where: short stacking energy: -139.710
Base-Backbone interact. energy: -0.719
local terms energy: -162.333210
where:
bonds (distance) C4'-P energy: -32.693
bonds (distance) P-C4' energy: -31.397
flat angles C4'-P-C4' energy: -35.910
flat angles P-C4'-P energy: -24.692
tors. eta vs tors. theta energy: -37.641
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -450.509522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.509522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.057763 (E_RNA)
where:
Base-Base interactions energy: -306.900
where: short stacking energy: -121.030
Base-Backbone interact. energy: -0.951
local terms energy: -143.206311
where:
bonds (distance) C4'-P energy: -28.860
bonds (distance) P-C4' energy: -31.833
flat angles C4'-P-C4' energy: -32.752
flat angles P-C4'-P energy: -19.152
tors. eta vs tors. theta energy: -30.610
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: 6, replica: 10
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -479.996127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.996127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.626645 (E_RNA)
where:
Base-Base interactions energy: -321.141
where: short stacking energy: -131.949
Base-Backbone interact. energy: -0.880
local terms energy: -158.605581
where:
bonds (distance) C4'-P energy: -28.656
bonds (distance) P-C4' energy: -33.874
flat angles C4'-P-C4' energy: -41.156
flat angles P-C4'-P energy: -18.470
tors. eta vs tors. theta energy: -36.450
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -437.945762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.945762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.992686 (E_RNA)
where:
Base-Base interactions energy: -308.137
where: short stacking energy: -132.132
Base-Backbone interact. energy: 0.076
local terms energy: -130.931379
where:
bonds (distance) C4'-P energy: -25.343
bonds (distance) P-C4' energy: -27.625
flat angles C4'-P-C4' energy: -27.364
flat angles P-C4'-P energy: -19.119
tors. eta vs tors. theta energy: -31.481
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: 2
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -446.328468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.328468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.853296 (E_RNA)
where:
Base-Base interactions energy: -308.423
where: short stacking energy: -120.398
Base-Backbone interact. energy: -1.793
local terms energy: -136.636466
where:
bonds (distance) C4'-P energy: -18.180
bonds (distance) P-C4' energy: -31.875
flat angles C4'-P-C4' energy: -32.394
flat angles P-C4'-P energy: -18.718
tors. eta vs tors. theta energy: -35.469
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: 4
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -390.629858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.629858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.489005 (E_RNA)
where:
Base-Base interactions energy: -271.822
where: short stacking energy: -111.963
Base-Backbone interact. energy: 0.832
local terms energy: -120.498924
where:
bonds (distance) C4'-P energy: -31.309
bonds (distance) P-C4' energy: -25.857
flat angles C4'-P-C4' energy: -23.186
flat angles P-C4'-P energy: -13.396
tors. eta vs tors. theta energy: -26.750
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -406.338569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.338569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.746813 (E_RNA)
where:
Base-Base interactions energy: -289.878
where: short stacking energy: -111.678
Base-Backbone interact. energy: 2.746
local terms energy: -119.614245
where:
bonds (distance) C4'-P energy: -28.163
bonds (distance) P-C4' energy: -22.699
flat angles C4'-P-C4' energy: -32.175
flat angles P-C4'-P energy: -11.572
tors. eta vs tors. theta energy: -25.006
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: 1, replica: 7
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -557.065252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.065252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.652807 (E_RNA)
where:
Base-Base interactions energy: -399.367
where: short stacking energy: -143.656
Base-Backbone interact. energy: -0.666
local terms energy: -157.619244
where:
bonds (distance) C4'-P energy: -31.493
bonds (distance) P-C4' energy: -35.238
flat angles C4'-P-C4' energy: -33.088
flat angles P-C4'-P energy: -17.122
tors. eta vs tors. theta energy: -40.679
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: 8
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -511.168802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.168802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.662168 (E_RNA)
where:
Base-Base interactions energy: -353.532
where: short stacking energy: -144.053
Base-Backbone interact. energy: -0.817
local terms energy: -157.313060
where:
bonds (distance) C4'-P energy: -31.768
bonds (distance) P-C4' energy: -27.940
flat angles C4'-P-C4' energy: -35.420
flat angles P-C4'-P energy: -14.939
tors. eta vs tors. theta energy: -47.245
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -519.118844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.118844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.703497 (E_RNA)
where:
Base-Base interactions energy: -346.610
where: short stacking energy: -155.983
Base-Backbone interact. energy: 0.306
local terms energy: -173.399405
where:
bonds (distance) C4'-P energy: -30.349
bonds (distance) P-C4' energy: -39.071
flat angles C4'-P-C4' energy: -32.566
flat angles P-C4'-P energy: -25.579
tors. eta vs tors. theta energy: -45.835
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: 3
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -501.957651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.957651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.272908 (E_RNA)
where:
Base-Base interactions energy: -353.908
where: short stacking energy: -138.977
Base-Backbone interact. energy: -0.498
local terms energy: -147.866817
where:
bonds (distance) C4'-P energy: -31.299
bonds (distance) P-C4' energy: -28.736
flat angles C4'-P-C4' energy: -33.268
flat angles P-C4'-P energy: -18.235
tors. eta vs tors. theta energy: -36.329
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -474.947018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.947018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.721940 (E_RNA)
where:
Base-Base interactions energy: -317.422
where: short stacking energy: -132.540
Base-Backbone interact. energy: -0.811
local terms energy: -157.488618
where:
bonds (distance) C4'-P energy: -31.978
bonds (distance) P-C4' energy: -31.908
flat angles C4'-P-C4' energy: -35.019
flat angles P-C4'-P energy: -22.403
tors. eta vs tors. theta energy: -36.181
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: 412
Temperature: 1.150000
Total energy: -456.847118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.847118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.089669 (E_RNA)
where:
Base-Base interactions energy: -327.249
where: short stacking energy: -122.664
Base-Backbone interact. energy: -1.322
local terms energy: -128.519117
where:
bonds (distance) C4'-P energy: -24.812
bonds (distance) P-C4' energy: -30.553
flat angles C4'-P-C4' energy: -28.520
flat angles P-C4'-P energy: -11.235
tors. eta vs tors. theta energy: -33.399
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: 7, replica: 2
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -457.614691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.614691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.497456 (E_RNA)
where:
Base-Base interactions energy: -319.348
where: short stacking energy: -127.041
Base-Backbone interact. energy: -1.167
local terms energy: -137.982523
where:
bonds (distance) C4'-P energy: -17.766
bonds (distance) P-C4' energy: -29.088
flat angles C4'-P-C4' energy: -33.104
flat angles P-C4'-P energy: -21.071
tors. eta vs tors. theta energy: -36.953
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -434.811972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.811972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.580474 (E_RNA)
where:
Base-Base interactions energy: -293.569
where: short stacking energy: -125.965
Base-Backbone interact. energy: -0.423
local terms energy: -141.588632
where:
bonds (distance) C4'-P energy: -24.195
bonds (distance) P-C4' energy: -30.357
flat angles C4'-P-C4' energy: -35.513
flat angles P-C4'-P energy: -20.675
tors. eta vs tors. theta energy: -30.848
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: 1
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -428.892500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.892500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.260547 (E_RNA)
where:
Base-Base interactions energy: -306.941
where: short stacking energy: -112.131
Base-Backbone interact. energy: 0.305
local terms energy: -122.624302
where:
bonds (distance) C4'-P energy: -20.708
bonds (distance) P-C4' energy: -29.696
flat angles C4'-P-C4' energy: -26.254
flat angles P-C4'-P energy: -16.664
tors. eta vs tors. theta energy: -29.303
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: 10, replica: 4
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -399.774825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.774825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.299080 (E_RNA)
where:
Base-Base interactions energy: -269.221
where: short stacking energy: -107.976
Base-Backbone interact. energy: -0.584
local terms energy: -130.494029
where:
bonds (distance) C4'-P energy: -24.208
bonds (distance) P-C4' energy: -30.403
flat angles C4'-P-C4' energy: -29.883
flat angles P-C4'-P energy: -17.514
tors. eta vs tors. theta energy: -28.485
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: 1, replica: 7
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -533.253525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.253525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.679123 (E_RNA)
where:
Base-Base interactions energy: -367.952
where: short stacking energy: -132.058
Base-Backbone interact. energy: -0.763
local terms energy: -164.964327
where:
bonds (distance) C4'-P energy: -30.775
bonds (distance) P-C4' energy: -32.690
flat angles C4'-P-C4' energy: -38.891
flat angles P-C4'-P energy: -26.482
tors. eta vs tors. theta energy: -36.126
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -529.084268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.084268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.721159 (E_RNA)
where:
Base-Base interactions energy: -364.054
where: short stacking energy: -154.565
Base-Backbone interact. energy: -0.752
local terms energy: -164.915366
where:
bonds (distance) C4'-P energy: -32.421
bonds (distance) P-C4' energy: -35.496
flat angles C4'-P-C4' energy: -34.190
flat angles P-C4'-P energy: -21.423
tors. eta vs tors. theta energy: -41.385
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: 8
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -519.550981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.550981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.805963 (E_RNA)
where:
Base-Base interactions energy: -356.262
where: short stacking energy: -155.379
Base-Backbone interact. energy: -0.007
local terms energy: -163.536286
where:
bonds (distance) C4'-P energy: -32.236
bonds (distance) P-C4' energy: -36.431
flat angles C4'-P-C4' energy: -34.826
flat angles P-C4'-P energy: -18.444
tors. eta vs tors. theta energy: -41.600
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: 3
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -524.025136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.025136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.087297 (E_RNA)
where:
Base-Base interactions energy: -372.972
where: short stacking energy: -139.934
Base-Backbone interact. energy: 1.627
local terms energy: -153.742665
where:
bonds (distance) C4'-P energy: -36.720
bonds (distance) P-C4' energy: -25.691
flat angles C4'-P-C4' energy: -32.175
flat angles P-C4'-P energy: -21.005
tors. eta vs tors. theta energy: -38.152
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: 5, replica: 10
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -483.013107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.013107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.130842 (E_RNA)
where:
Base-Base interactions energy: -329.740
where: short stacking energy: -143.582
Base-Backbone interact. energy: -0.663
local terms energy: -152.728211
where:
bonds (distance) C4'-P energy: -31.934
bonds (distance) P-C4' energy: -25.387
flat angles C4'-P-C4' energy: -37.221
flat angles P-C4'-P energy: -22.729
tors. eta vs tors. theta energy: -35.457
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -484.612323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.612323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.690700 (E_RNA)
where:
Base-Base interactions energy: -334.334
where: short stacking energy: -138.965
Base-Backbone interact. energy: -0.466
local terms energy: -150.890532
where:
bonds (distance) C4'-P energy: -31.980
bonds (distance) P-C4' energy: -30.204
flat angles C4'-P-C4' energy: -30.666
flat angles P-C4'-P energy: -20.745
tors. eta vs tors. theta energy: -37.296
Dist. restrs. and SS energy: 1.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -447.991678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.991678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.616826 (E_RNA)
where:
Base-Base interactions energy: -302.396
where: short stacking energy: -121.453
Base-Backbone interact. energy: -2.162
local terms energy: -144.057995
where:
bonds (distance) C4'-P energy: -33.272
bonds (distance) P-C4' energy: -27.294
flat angles C4'-P-C4' energy: -28.030
flat angles P-C4'-P energy: -20.610
tors. eta vs tors. theta energy: -34.852
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -437.050271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.050271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.820480 (E_RNA)
where:
Base-Base interactions energy: -305.823
where: short stacking energy: -117.950
Base-Backbone interact. energy: -3.046
local terms energy: -128.952142
where:
bonds (distance) C4'-P energy: -28.363
bonds (distance) P-C4' energy: -28.465
flat angles C4'-P-C4' energy: -23.834
flat angles P-C4'-P energy: -17.314
tors. eta vs tors. theta energy: -30.976
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: 6
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -412.252346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.252346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.148592 (E_RNA)
where:
Base-Base interactions energy: -274.012
where: short stacking energy: -94.292
Base-Backbone interact. energy: -2.008
local terms energy: -137.128644
where:
bonds (distance) C4'-P energy: -28.450
bonds (distance) P-C4' energy: -27.288
flat angles C4'-P-C4' energy: -30.968
flat angles P-C4'-P energy: -21.037
tors. eta vs tors. theta energy: -29.386
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -377.861600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.861600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.098880 (E_RNA)
where:
Base-Base interactions energy: -257.967
where: short stacking energy: -94.379
Base-Backbone interact. energy: -0.086
local terms energy: -120.046341
where:
bonds (distance) C4'-P energy: -28.603
bonds (distance) P-C4' energy: -28.025
flat angles C4'-P-C4' energy: -31.279
flat angles P-C4'-P energy: -13.255
tors. eta vs tors. theta energy: -18.885
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: 7
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -546.506534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.506534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.065326 (E_RNA)
where:
Base-Base interactions energy: -378.742
where: short stacking energy: -141.678
Base-Backbone interact. energy: -1.074
local terms energy: -167.249634
where:
bonds (distance) C4'-P energy: -31.627
bonds (distance) P-C4' energy: -36.795
flat angles C4'-P-C4' energy: -39.041
flat angles P-C4'-P energy: -22.346
tors. eta vs tors. theta energy: -37.441
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: 5
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -517.093937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.093937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.594711 (E_RNA)
where:
Base-Base interactions energy: -347.005
where: short stacking energy: -142.868
Base-Backbone interact. energy: -0.646
local terms energy: -169.943424
where:
bonds (distance) C4'-P energy: -34.367
bonds (distance) P-C4' energy: -34.211
flat angles C4'-P-C4' energy: -38.574
flat angles P-C4'-P energy: -19.696
tors. eta vs tors. theta energy: -43.096
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -524.859318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.859318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.225013 (E_RNA)
where:
Base-Base interactions energy: -372.309
where: short stacking energy: -147.357
Base-Backbone interact. energy: -1.199
local terms energy: -151.717267
where:
bonds (distance) C4'-P energy: -27.524
bonds (distance) P-C4' energy: -30.584
flat angles C4'-P-C4' energy: -36.245
flat angles P-C4'-P energy: -18.564
tors. eta vs tors. theta energy: -38.800
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: 8
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -505.863030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.863030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.289548 (E_RNA)
where:
Base-Base interactions energy: -353.503
where: short stacking energy: -147.633
Base-Backbone interact. energy: -1.239
local terms energy: -152.547405
where:
bonds (distance) C4'-P energy: -27.338
bonds (distance) P-C4' energy: -29.694
flat angles C4'-P-C4' energy: -31.708
flat angles P-C4'-P energy: -22.969
tors. eta vs tors. theta energy: -40.838
Dist. restrs. and SS energy: 1.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -453.993917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.993917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.226716 (E_RNA)
where:
Base-Base interactions energy: -315.462
where: short stacking energy: -123.824
Base-Backbone interact. energy: -0.365
local terms energy: -138.399640
where:
bonds (distance) C4'-P energy: -25.905
bonds (distance) P-C4' energy: -26.054
flat angles C4'-P-C4' energy: -33.712
flat angles P-C4'-P energy: -20.950
tors. eta vs tors. theta energy: -31.780
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: 6, replica: 2
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -470.823464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.823464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.921958 (E_RNA)
where:
Base-Base interactions energy: -313.928
where: short stacking energy: -130.786
Base-Backbone interact. energy: -0.446
local terms energy: -157.547464
where:
bonds (distance) C4'-P energy: -35.609
bonds (distance) P-C4' energy: -32.600
flat angles C4'-P-C4' energy: -30.041
flat angles P-C4'-P energy: -26.018
tors. eta vs tors. theta energy: -33.279
Dist. restrs. and SS energy: 1.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -445.472033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.472033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.855931 (E_RNA)
where:
Base-Base interactions energy: -289.608
where: short stacking energy: -112.522
Base-Backbone interact. energy: -0.039
local terms energy: -156.208043
where:
bonds (distance) C4'-P energy: -40.842
bonds (distance) P-C4' energy: -30.729
flat angles C4'-P-C4' energy: -29.555
flat angles P-C4'-P energy: -22.230
tors. eta vs tors. theta energy: -32.853
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: 9
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -421.691694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.691694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.402904 (E_RNA)
where:
Base-Base interactions energy: -292.614
where: short stacking energy: -109.476
Base-Backbone interact. energy: -2.058
local terms energy: -127.730687
where:
bonds (distance) C4'-P energy: -19.902
bonds (distance) P-C4' energy: -33.660
flat angles C4'-P-C4' energy: -34.899
flat angles P-C4'-P energy: -9.232
tors. eta vs tors. theta energy: -30.038
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -386.767457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.767457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.065204 (E_RNA)
where:
Base-Base interactions energy: -263.068
where: short stacking energy: -98.427
Base-Backbone interact. energy: -1.399
local terms energy: -122.598140
where:
bonds (distance) C4'-P energy: -28.878
bonds (distance) P-C4' energy: -27.710
flat angles C4'-P-C4' energy: -33.373
flat angles P-C4'-P energy: -13.812
tors. eta vs tors. theta energy: -18.825
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -386.287714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.287714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.258244 (E_RNA)
where:
Base-Base interactions energy: -257.375
where: short stacking energy: -93.583
Base-Backbone interact. energy: -0.704
local terms energy: -129.179752
where:
bonds (distance) C4'-P energy: -29.691
bonds (distance) P-C4' energy: -28.976
flat angles C4'-P-C4' energy: -26.147
flat angles P-C4'-P energy: -19.679
tors. eta vs tors. theta energy: -24.687
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: 1, replica: 7
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -550.495419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.495419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.023967 (E_RNA)
where:
Base-Base interactions energy: -388.892
where: short stacking energy: -149.482
Base-Backbone interact. energy: 1.551
local terms energy: -163.683163
where:
bonds (distance) C4'-P energy: -30.257
bonds (distance) P-C4' energy: -29.011
flat angles C4'-P-C4' energy: -41.263
flat angles P-C4'-P energy: -19.938
tors. eta vs tors. theta energy: -43.215
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -526.435320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.435320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.063132 (E_RNA)
where:
Base-Base interactions energy: -372.914
where: short stacking energy: -142.351
Base-Backbone interact. energy: -0.253
local terms energy: -153.896404
where:
bonds (distance) C4'-P energy: -27.536
bonds (distance) P-C4' energy: -30.219
flat angles C4'-P-C4' energy: -35.626
flat angles P-C4'-P energy: -18.133
tors. eta vs tors. theta energy: -42.382
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: 5
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -518.172725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.172725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.907069 (E_RNA)
where:
Base-Base interactions energy: -344.171
where: short stacking energy: -152.821
Base-Backbone interact. energy: -2.695
local terms energy: -172.041521
where:
bonds (distance) C4'-P energy: -32.344
bonds (distance) P-C4' energy: -33.124
flat angles C4'-P-C4' energy: -35.380
flat angles P-C4'-P energy: -26.963
tors. eta vs tors. theta energy: -44.231
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: 8
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -504.226204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.226204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.531034 (E_RNA)
where:
Base-Base interactions energy: -350.703
where: short stacking energy: -140.562
Base-Backbone interact. energy: -0.673
local terms energy: -153.155187
where:
bonds (distance) C4'-P energy: -27.582
bonds (distance) P-C4' energy: -29.563
flat angles C4'-P-C4' energy: -32.760
flat angles P-C4'-P energy: -21.462
tors. eta vs tors. theta energy: -41.788
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: 10
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -471.834385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.834385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.004384 (E_RNA)
where:
Base-Base interactions energy: -332.414
where: short stacking energy: -118.900
Base-Backbone interact. energy: -1.894
local terms energy: -137.696213
where:
bonds (distance) C4'-P energy: -30.922
bonds (distance) P-C4' energy: -31.268
flat angles C4'-P-C4' energy: -27.246
flat angles P-C4'-P energy: -18.902
tors. eta vs tors. theta energy: -29.358
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: 6, replica: 1
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -451.625489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.625489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.917140 (E_RNA)
where:
Base-Base interactions energy: -294.925
where: short stacking energy: -113.881
Base-Backbone interact. energy: -1.101
local terms energy: -155.890327
where:
bonds (distance) C4'-P energy: -29.135
bonds (distance) P-C4' energy: -31.282
flat angles C4'-P-C4' energy: -37.832
flat angles P-C4'-P energy: -24.007
tors. eta vs tors. theta energy: -33.635
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: 415
Temperature: 1.200000
Total energy: -457.275626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.275626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.923155 (E_RNA)
where:
Base-Base interactions energy: -311.934
where: short stacking energy: -128.561
Base-Backbone interact. energy: -0.333
local terms energy: -145.656157
where:
bonds (distance) C4'-P energy: -23.493
bonds (distance) P-C4' energy: -32.715
flat angles C4'-P-C4' energy: -30.129
flat angles P-C4'-P energy: -23.344
tors. eta vs tors. theta energy: -35.975
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -428.247532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.247532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.794647 (E_RNA)
where:
Base-Base interactions energy: -299.626
where: short stacking energy: -114.330
Base-Backbone interact. energy: -1.886
local terms energy: -128.282387
where:
bonds (distance) C4'-P energy: -23.340
bonds (distance) P-C4' energy: -26.003
flat angles C4'-P-C4' energy: -27.533
flat angles P-C4'-P energy: -20.595
tors. eta vs tors. theta energy: -30.811
Dist. restrs. and SS energy: 1.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -390.262582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.262582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.503603 (E_RNA)
where:
Base-Base interactions energy: -259.510
where: short stacking energy: -94.378
Base-Backbone interact. energy: -0.542
local terms energy: -130.451654
where:
bonds (distance) C4'-P energy: -29.607
bonds (distance) P-C4' energy: -31.324
flat angles C4'-P-C4' energy: -28.813
flat angles P-C4'-P energy: -21.591
tors. eta vs tors. theta energy: -19.116
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: 10, replica: 6
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -406.166590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.166590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.787318 (E_RNA)
where:
Base-Base interactions energy: -278.624
where: short stacking energy: -93.971
Base-Backbone interact. energy: 0.243
local terms energy: -128.405843
where:
bonds (distance) C4'-P energy: -24.155
bonds (distance) P-C4' energy: -25.818
flat angles C4'-P-C4' energy: -30.396
flat angles P-C4'-P energy: -22.184
tors. eta vs tors. theta energy: -25.853
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: 1, replica: 7
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -560.540185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.540185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.383155 (E_RNA)
where:
Base-Base interactions energy: -394.517
where: short stacking energy: -144.545
Base-Backbone interact. energy: -0.997
local terms energy: -165.869241
where:
bonds (distance) C4'-P energy: -28.679
bonds (distance) P-C4' energy: -34.731
flat angles C4'-P-C4' energy: -34.368
flat angles P-C4'-P energy: -26.787
tors. eta vs tors. theta energy: -41.304
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -533.249112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.249112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.492439 (E_RNA)
where:
Base-Base interactions energy: -373.369
where: short stacking energy: -149.089
Base-Backbone interact. energy: 0.229
local terms energy: -160.352482
where:
bonds (distance) C4'-P energy: -29.646
bonds (distance) P-C4' energy: -31.367
flat angles C4'-P-C4' energy: -35.745
flat angles P-C4'-P energy: -22.158
tors. eta vs tors. theta energy: -41.438
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: 5
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -522.878204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.878204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.757033 (E_RNA)
where:
Base-Base interactions energy: -360.595
where: short stacking energy: -144.420
Base-Backbone interact. energy: -1.030
local terms energy: -162.132768
where:
bonds (distance) C4'-P energy: -34.513
bonds (distance) P-C4' energy: -26.667
flat angles C4'-P-C4' energy: -35.589
flat angles P-C4'-P energy: -21.229
tors. eta vs tors. theta energy: -44.135
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -506.627702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.627702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.856977 (E_RNA)
where:
Base-Base interactions energy: -342.864
where: short stacking energy: -135.960
Base-Backbone interact. energy: 0.797
local terms energy: -164.789702
where:
bonds (distance) C4'-P energy: -32.811
bonds (distance) P-C4' energy: -27.415
flat angles C4'-P-C4' energy: -33.669
flat angles P-C4'-P energy: -27.864
tors. eta vs tors. theta energy: -43.031
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -462.714632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.714632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.788622 (E_RNA)
where:
Base-Base interactions energy: -309.057
where: short stacking energy: -131.630
Base-Backbone interact. energy: -0.031
local terms energy: -153.701069
where:
bonds (distance) C4'-P energy: -30.460
bonds (distance) P-C4' energy: -38.389
flat angles C4'-P-C4' energy: -32.752
flat angles P-C4'-P energy: -17.163
tors. eta vs tors. theta energy: -34.937
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: 6, replica: 10
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -459.219206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.219206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.338642 (E_RNA)
where:
Base-Base interactions energy: -315.067
where: short stacking energy: -123.955
Base-Backbone interact. energy: -1.060
local terms energy: -143.211692
where:
bonds (distance) C4'-P energy: -30.195
bonds (distance) P-C4' energy: -29.340
flat angles C4'-P-C4' energy: -33.503
flat angles P-C4'-P energy: -22.640
tors. eta vs tors. theta energy: -27.534
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: 7, replica: 9
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -438.255504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.255504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.160576 (E_RNA)
where:
Base-Base interactions energy: -302.173
where: short stacking energy: -119.303
Base-Backbone interact. energy: -0.851
local terms energy: -136.136872
where:
bonds (distance) C4'-P energy: -27.169
bonds (distance) P-C4' energy: -33.336
flat angles C4'-P-C4' energy: -31.332
flat angles P-C4'-P energy: -14.832
tors. eta vs tors. theta energy: -29.468
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -451.511040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.511040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.843161 (E_RNA)
where:
Base-Base interactions energy: -307.437
where: short stacking energy: -128.826
Base-Backbone interact. energy: -2.147
local terms energy: -142.258394
where:
bonds (distance) C4'-P energy: -23.159
bonds (distance) P-C4' energy: -38.953
flat angles C4'-P-C4' energy: -32.365
flat angles P-C4'-P energy: -15.738
tors. eta vs tors. theta energy: -32.043
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -399.005438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.005438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.130348 (E_RNA)
where:
Base-Base interactions energy: -272.138
where: short stacking energy: -96.867
Base-Backbone interact. energy: -1.532
local terms energy: -125.460337
where:
bonds (distance) C4'-P energy: -31.035
bonds (distance) P-C4' energy: -26.993
flat angles C4'-P-C4' energy: -31.912
flat angles P-C4'-P energy: -9.113
tors. eta vs tors. theta energy: -26.407
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: 10, replica: 6
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -405.707208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.707208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.117936 (E_RNA)
where:
Base-Base interactions energy: -288.186
where: short stacking energy: -101.177
Base-Backbone interact. energy: -1.461
local terms energy: -116.471713
where:
bonds (distance) C4'-P energy: -25.810
bonds (distance) P-C4' energy: -31.582
flat angles C4'-P-C4' energy: -27.558
flat angles P-C4'-P energy: -4.519
tors. eta vs tors. theta energy: -27.003
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: 1, replica: 7
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -562.979950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.979950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.492216 (E_RNA)
where:
Base-Base interactions energy: -397.168
where: short stacking energy: -153.680
Base-Backbone interact. energy: 0.044
local terms energy: -166.367827
where:
bonds (distance) C4'-P energy: -31.524
bonds (distance) P-C4' energy: -31.953
flat angles C4'-P-C4' energy: -37.475
flat angles P-C4'-P energy: -25.901
tors. eta vs tors. theta energy: -39.514
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -538.797150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.797150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.618032 (E_RNA)
where:
Base-Base interactions energy: -361.953
where: short stacking energy: -148.029
Base-Backbone interact. energy: 2.053
local terms energy: -180.717860
where:
bonds (distance) C4'-P energy: -35.018
bonds (distance) P-C4' energy: -36.395
flat angles C4'-P-C4' energy: -36.098
flat angles P-C4'-P energy: -29.222
tors. eta vs tors. theta energy: -43.985
Dist. restrs. and SS energy: 1.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -514.226547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.226547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.401873 (E_RNA)
where:
Base-Base interactions energy: -358.351
where: short stacking energy: -151.785
Base-Backbone interact. energy: 0.713
local terms energy: -156.763964
where:
bonds (distance) C4'-P energy: -33.528
bonds (distance) P-C4' energy: -30.259
flat angles C4'-P-C4' energy: -29.165
flat angles P-C4'-P energy: -22.775
tors. eta vs tors. theta energy: -41.037
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: 8
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -494.042506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.042506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.646952 (E_RNA)
where:
Base-Base interactions energy: -336.110
where: short stacking energy: -139.389
Base-Backbone interact. energy: -1.751
local terms energy: -156.786076
where:
bonds (distance) C4'-P energy: -26.029
bonds (distance) P-C4' energy: -34.269
flat angles C4'-P-C4' energy: -36.735
flat angles P-C4'-P energy: -16.915
tors. eta vs tors. theta energy: -42.838
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: 1
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -444.937616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.937616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.114734 (E_RNA)
where:
Base-Base interactions energy: -305.046
where: short stacking energy: -113.067
Base-Backbone interact. energy: -0.302
local terms energy: -139.766749
where:
bonds (distance) C4'-P energy: -22.381
bonds (distance) P-C4' energy: -32.743
flat angles C4'-P-C4' energy: -32.473
flat angles P-C4'-P energy: -19.300
tors. eta vs tors. theta energy: -32.869
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -457.147235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.147235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.954411 (E_RNA)
where:
Base-Base interactions energy: -313.966
where: short stacking energy: -130.298
Base-Backbone interact. energy: -0.872
local terms energy: -143.116667
where:
bonds (distance) C4'-P energy: -24.015
bonds (distance) P-C4' energy: -31.987
flat angles C4'-P-C4' energy: -33.065
flat angles P-C4'-P energy: -18.381
tors. eta vs tors. theta energy: -35.669
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -444.344387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.344387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.517529 (E_RNA)
where:
Base-Base interactions energy: -308.449
where: short stacking energy: -129.669
Base-Backbone interact. energy: 0.082
local terms energy: -136.151122
where:
bonds (distance) C4'-P energy: -26.580
bonds (distance) P-C4' energy: -25.657
flat angles C4'-P-C4' energy: -34.696
flat angles P-C4'-P energy: -17.027
tors. eta vs tors. theta energy: -32.191
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: 8, replica: 2
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -438.734634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.734634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.169842 (E_RNA)
where:
Base-Base interactions energy: -318.710
where: short stacking energy: -123.139
Base-Backbone interact. energy: -0.976
local terms energy: -119.483992
where:
bonds (distance) C4'-P energy: -27.830
bonds (distance) P-C4' energy: -28.881
flat angles C4'-P-C4' energy: -31.268
flat angles P-C4'-P energy: -4.751
tors. eta vs tors. theta energy: -26.754
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -412.100711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.100711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.134908 (E_RNA)
where:
Base-Base interactions energy: -277.972
where: short stacking energy: -108.434
Base-Backbone interact. energy: -0.651
local terms energy: -134.511963
where:
bonds (distance) C4'-P energy: -26.691
bonds (distance) P-C4' energy: -34.468
flat angles C4'-P-C4' energy: -29.330
flat angles P-C4'-P energy: -14.760
tors. eta vs tors. theta energy: -29.263
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: 6
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -412.740793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.740793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.113401 (E_RNA)
where:
Base-Base interactions energy: -284.310
where: short stacking energy: -101.296
Base-Backbone interact. energy: -1.071
local terms energy: -127.732998
where:
bonds (distance) C4'-P energy: -17.820
bonds (distance) P-C4' energy: -32.498
flat angles C4'-P-C4' energy: -30.433
flat angles P-C4'-P energy: -18.615
tors. eta vs tors. theta energy: -28.366
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: 1, replica: 7
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -562.087161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.087161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.398627 (E_RNA)
where:
Base-Base interactions energy: -403.337
where: short stacking energy: -153.928
Base-Backbone interact. energy: -1.281
local terms energy: -157.780918
where:
bonds (distance) C4'-P energy: -25.606
bonds (distance) P-C4' energy: -34.857
flat angles C4'-P-C4' energy: -37.030
flat angles P-C4'-P energy: -20.448
tors. eta vs tors. theta energy: -39.840
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -530.832906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.832906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.130209 (E_RNA)
where:
Base-Base interactions energy: -355.512
where: short stacking energy: -144.884
Base-Backbone interact. energy: -0.744
local terms energy: -174.874334
where:
bonds (distance) C4'-P energy: -31.610
bonds (distance) P-C4' energy: -29.014
flat angles C4'-P-C4' energy: -39.374
flat angles P-C4'-P energy: -27.592
tors. eta vs tors. theta energy: -47.284
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: 3
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -520.485560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.485560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.874817 (E_RNA)
where:
Base-Base interactions energy: -354.556
where: short stacking energy: -136.391
Base-Backbone interact. energy: -0.216
local terms energy: -166.102127
where:
bonds (distance) C4'-P energy: -31.914
bonds (distance) P-C4' energy: -31.624
flat angles C4'-P-C4' energy: -32.933
flat angles P-C4'-P energy: -25.747
tors. eta vs tors. theta energy: -43.885
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -491.382721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.382721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.230904 (E_RNA)
where:
Base-Base interactions energy: -336.609
where: short stacking energy: -133.245
Base-Backbone interact. energy: -0.557
local terms energy: -155.065460
where:
bonds (distance) C4'-P energy: -29.504
bonds (distance) P-C4' energy: -25.555
flat angles C4'-P-C4' energy: -36.129
flat angles P-C4'-P energy: -26.687
tors. eta vs tors. theta energy: -37.190
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: 5, replica: 9
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -449.212788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.212788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.046829 (E_RNA)
where:
Base-Base interactions energy: -301.081
where: short stacking energy: -120.472
Base-Backbone interact. energy: -0.644
local terms energy: -148.321539
where:
bonds (distance) C4'-P energy: -30.905
bonds (distance) P-C4' energy: -28.440
flat angles C4'-P-C4' energy: -30.878
flat angles P-C4'-P energy: -26.217
tors. eta vs tors. theta energy: -31.882
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: 6, replica: 1
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -446.394825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.394825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.442249 (E_RNA)
where:
Base-Base interactions energy: -305.364
where: short stacking energy: -124.509
Base-Backbone interact. energy: 0.043
local terms energy: -141.121566
where:
bonds (distance) C4'-P energy: -26.758
bonds (distance) P-C4' energy: -28.393
flat angles C4'-P-C4' energy: -37.179
flat angles P-C4'-P energy: -18.657
tors. eta vs tors. theta energy: -30.135
Dist. restrs. and SS energy: 0.047 (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: 2
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -468.645251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.645251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.848980 (E_RNA)
where:
Base-Base interactions energy: -325.448
where: short stacking energy: -127.727
Base-Backbone interact. energy: -0.185
local terms energy: -143.216135
where:
bonds (distance) C4'-P energy: -26.188
bonds (distance) P-C4' energy: -33.726
flat angles C4'-P-C4' energy: -30.217
flat angles P-C4'-P energy: -12.938
tors. eta vs tors. theta energy: -40.147
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -431.387367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.387367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.538599 (E_RNA)
where:
Base-Base interactions energy: -299.045
where: short stacking energy: -101.015
Base-Backbone interact. energy: -0.704
local terms energy: -131.790129
where:
bonds (distance) C4'-P energy: -33.535
bonds (distance) P-C4' energy: -30.789
flat angles C4'-P-C4' energy: -28.375
flat angles P-C4'-P energy: -10.995
tors. eta vs tors. theta energy: -28.096
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: 9, replica: 6
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -435.879368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.879368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.577782 (E_RNA)
where:
Base-Base interactions energy: -300.595
where: short stacking energy: -123.594
Base-Backbone interact. energy: -0.654
local terms energy: -137.329194
where:
bonds (distance) C4'-P energy: -33.613
bonds (distance) P-C4' energy: -20.047
flat angles C4'-P-C4' energy: -27.831
flat angles P-C4'-P energy: -14.307
tors. eta vs tors. theta energy: -41.531
Dist. restrs. and SS energy: 2.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -373.734321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.734321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.927601 (E_RNA)
where:
Base-Base interactions energy: -261.162
where: short stacking energy: -95.901
Base-Backbone interact. energy: -0.668
local terms energy: -112.097750
where:
bonds (distance) C4'-P energy: -29.286
bonds (distance) P-C4' energy: -22.291
flat angles C4'-P-C4' energy: -28.406
flat angles P-C4'-P energy: -14.561
tors. eta vs tors. theta energy: -17.553
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: 1, replica: 7
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -560.959354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.959354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.327534 (E_RNA)
where:
Base-Base interactions energy: -402.198
where: short stacking energy: -147.502
Base-Backbone interact. energy: 3.041
local terms energy: -162.169709
where:
bonds (distance) C4'-P energy: -28.601
bonds (distance) P-C4' energy: -35.683
flat angles C4'-P-C4' energy: -36.430
flat angles P-C4'-P energy: -20.806
tors. eta vs tors. theta energy: -40.650
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: 5
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -519.998519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.998519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.254423 (E_RNA)
where:
Base-Base interactions energy: -357.623
where: short stacking energy: -147.879
Base-Backbone interact. energy: -0.578
local terms energy: -162.053581
where:
bonds (distance) C4'-P energy: -28.808
bonds (distance) P-C4' energy: -35.037
flat angles C4'-P-C4' energy: -33.775
flat angles P-C4'-P energy: -21.086
tors. eta vs tors. theta energy: -43.348
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -503.512864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.512864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.953078 (E_RNA)
where:
Base-Base interactions energy: -346.284
where: short stacking energy: -143.740
Base-Backbone interact. energy: -0.444
local terms energy: -157.224431
where:
bonds (distance) C4'-P energy: -26.909
bonds (distance) P-C4' energy: -34.133
flat angles C4'-P-C4' energy: -35.557
flat angles P-C4'-P energy: -22.710
tors. eta vs tors. theta energy: -37.916
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -503.991795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.991795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.483880 (E_RNA)
where:
Base-Base interactions energy: -348.386
where: short stacking energy: -144.023
Base-Backbone interact. energy: 2.290
local terms energy: -159.387791
where:
bonds (distance) C4'-P energy: -30.819
bonds (distance) P-C4' energy: -33.614
flat angles C4'-P-C4' energy: -36.348
flat angles P-C4'-P energy: -21.145
tors. eta vs tors. theta energy: -37.462
Dist. restrs. and SS energy: 1.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -458.452167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.452167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.403585 (E_RNA)
where:
Base-Base interactions energy: -312.214
where: short stacking energy: -116.991
Base-Backbone interact. energy: -1.793
local terms energy: -146.396991
where:
bonds (distance) C4'-P energy: -30.882
bonds (distance) P-C4' energy: -31.625
flat angles C4'-P-C4' energy: -37.920
flat angles P-C4'-P energy: -20.509
tors. eta vs tors. theta energy: -25.460
Dist. restrs. and SS energy: 1.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -470.416184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.416184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.650543 (E_RNA)
where:
Base-Base interactions energy: -318.468
where: short stacking energy: -129.991
Base-Backbone interact. energy: -1.681
local terms energy: -150.502168
where:
bonds (distance) C4'-P energy: -36.645
bonds (distance) P-C4' energy: -23.767
flat angles C4'-P-C4' energy: -34.831
flat angles P-C4'-P energy: -17.192
tors. eta vs tors. theta energy: -38.067
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: 1
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -446.426746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.426746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.642665 (E_RNA)
where:
Base-Base interactions energy: -300.149
where: short stacking energy: -120.932
Base-Backbone interact. energy: -0.100
local terms energy: -146.393459
where:
bonds (distance) C4'-P energy: -29.083
bonds (distance) P-C4' energy: -33.709
flat angles C4'-P-C4' energy: -34.178
flat angles P-C4'-P energy: -20.370
tors. eta vs tors. theta energy: -29.054
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: 6
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -418.498793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.498793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.505724 (E_RNA)
where:
Base-Base interactions energy: -296.047
where: short stacking energy: -121.373
Base-Backbone interact. energy: 0.229
local terms energy: -125.688115
where:
bonds (distance) C4'-P energy: -21.223
bonds (distance) P-C4' energy: -19.268
flat angles C4'-P-C4' energy: -30.253
flat angles P-C4'-P energy: -21.091
tors. eta vs tors. theta energy: -33.852
Dist. restrs. and SS energy: 3.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -413.600946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.600946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.347985 (E_RNA)
where:
Base-Base interactions energy: -275.055
where: short stacking energy: -98.840
Base-Backbone interact. energy: -0.631
local terms energy: -139.661605
where:
bonds (distance) C4'-P energy: -32.400
bonds (distance) P-C4' energy: -28.139
flat angles C4'-P-C4' energy: -33.961
flat angles P-C4'-P energy: -17.535
tors. eta vs tors. theta energy: -27.627
Dist. restrs. and SS energy: 1.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -380.923618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.923618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.293682 (E_RNA)
where:
Base-Base interactions energy: -265.589
where: short stacking energy: -107.022
Base-Backbone interact. energy: -0.963
local terms energy: -115.740949
where:
bonds (distance) C4'-P energy: -19.457
bonds (distance) P-C4' energy: -28.746
flat angles C4'-P-C4' energy: -29.165
flat angles P-C4'-P energy: -18.019
tors. eta vs tors. theta energy: -20.354
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: 1, replica: 7
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -562.254388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.254388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.524696 (E_RNA)
where:
Base-Base interactions energy: -389.217
where: short stacking energy: -148.809
Base-Backbone interact. energy: -0.412
local terms energy: -172.896110
where:
bonds (distance) C4'-P energy: -37.833
bonds (distance) P-C4' energy: -34.229
flat angles C4'-P-C4' energy: -40.081
flat angles P-C4'-P energy: -22.215
tors. eta vs tors. theta energy: -38.538
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: 5
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -543.524270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.524270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.808837 (E_RNA)
where:
Base-Base interactions energy: -365.460
where: short stacking energy: -145.683
Base-Backbone interact. energy: -0.746
local terms energy: -177.602898
where:
bonds (distance) C4'-P energy: -32.920
bonds (distance) P-C4' energy: -39.647
flat angles C4'-P-C4' energy: -34.344
flat angles P-C4'-P energy: -24.071
tors. eta vs tors. theta energy: -46.621
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: 8
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -515.238766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.238766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.816118 (E_RNA)
where:
Base-Base interactions energy: -349.793
where: short stacking energy: -141.561
Base-Backbone interact. energy: -1.112
local terms energy: -164.911574
where:
bonds (distance) C4'-P energy: -33.887
bonds (distance) P-C4' energy: -34.248
flat angles C4'-P-C4' energy: -32.911
flat angles P-C4'-P energy: -19.176
tors. eta vs tors. theta energy: -44.691
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -493.344857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.344857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.577898 (E_RNA)
where:
Base-Base interactions energy: -339.565
where: short stacking energy: -134.898
Base-Backbone interact. energy: 0.621
local terms energy: -154.633014
where:
bonds (distance) C4'-P energy: -29.165
bonds (distance) P-C4' energy: -29.811
flat angles C4'-P-C4' energy: -36.986
flat angles P-C4'-P energy: -23.741
tors. eta vs tors. theta energy: -34.931
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -476.170132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.170132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.353699 (E_RNA)
where:
Base-Base interactions energy: -324.072
where: short stacking energy: -119.611
Base-Backbone interact. energy: -0.994
local terms energy: -152.288187
where:
bonds (distance) C4'-P energy: -35.258
bonds (distance) P-C4' energy: -34.178
flat angles C4'-P-C4' energy: -29.654
flat angles P-C4'-P energy: -21.697
tors. eta vs tors. theta energy: -31.501
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: 6, replica: 9
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -450.165459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.165459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.683874 (E_RNA)
where:
Base-Base interactions energy: -315.110
where: short stacking energy: -128.548
Base-Backbone interact. energy: -0.092
local terms energy: -135.482294
where:
bonds (distance) C4'-P energy: -27.780
bonds (distance) P-C4' energy: -27.419
flat angles C4'-P-C4' energy: -35.073
flat angles P-C4'-P energy: -16.334
tors. eta vs tors. theta energy: -28.876
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -468.505047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.505047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.115402 (E_RNA)
where:
Base-Base interactions energy: -316.735
where: short stacking energy: -125.493
Base-Backbone interact. energy: -0.680
local terms energy: -151.700719
where:
bonds (distance) C4'-P energy: -28.280
bonds (distance) P-C4' energy: -28.781
flat angles C4'-P-C4' energy: -35.954
flat angles P-C4'-P energy: -20.730
tors. eta vs tors. theta energy: -37.956
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: 1
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -418.599029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.599029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.686265 (E_RNA)
where:
Base-Base interactions energy: -283.348
where: short stacking energy: -108.528
Base-Backbone interact. energy: 1.820
local terms energy: -137.158006
where:
bonds (distance) C4'-P energy: -28.799
bonds (distance) P-C4' energy: -25.164
flat angles C4'-P-C4' energy: -33.895
flat angles P-C4'-P energy: -22.303
tors. eta vs tors. theta energy: -26.997
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 420
Temperature: 1.300000
Total energy: -437.710401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.710401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.010069 (E_RNA)
where:
Base-Base interactions energy: -296.913
where: short stacking energy: -113.790
Base-Backbone interact. energy: -1.587
local terms energy: -139.510494
where:
bonds (distance) C4'-P energy: -29.388
bonds (distance) P-C4' energy: -29.174
flat angles C4'-P-C4' energy: -30.089
flat angles P-C4'-P energy: -16.858
tors. eta vs tors. theta energy: -34.002
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -386.915455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.915455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.391613 (E_RNA)
where:
Base-Base interactions energy: -272.974
where: short stacking energy: -101.065
Base-Backbone interact. energy: 2.566
local terms energy: -116.983635
where:
bonds (distance) C4'-P energy: -32.836
bonds (distance) P-C4' energy: -31.350
flat angles C4'-P-C4' energy: -26.039
flat angles P-C4'-P energy: -7.247
tors. eta vs tors. theta energy: -19.512
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: 7
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -554.941335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.941335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.450598 (E_RNA)
where:
Base-Base interactions energy: -400.385
where: short stacking energy: -160.539
Base-Backbone interact. energy: -0.693
local terms energy: -154.371871
where:
bonds (distance) C4'-P energy: -23.861
bonds (distance) P-C4' energy: -28.782
flat angles C4'-P-C4' energy: -37.242
flat angles P-C4'-P energy: -22.865
tors. eta vs tors. theta energy: -41.623
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: 8
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -535.001887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.001887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.568617 (E_RNA)
where:
Base-Base interactions energy: -363.978
where: short stacking energy: -154.139
Base-Backbone interact. energy: -0.307
local terms energy: -171.283090
where:
bonds (distance) C4'-P energy: -33.385
bonds (distance) P-C4' energy: -39.822
flat angles C4'-P-C4' energy: -37.761
flat angles P-C4'-P energy: -16.593
tors. eta vs tors. theta energy: -43.722
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: 5
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -537.387702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.387702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.715275 (E_RNA)
where:
Base-Base interactions energy: -372.158
where: short stacking energy: -158.891
Base-Backbone interact. energy: -0.550
local terms energy: -165.006592
where:
bonds (distance) C4'-P energy: -25.738
bonds (distance) P-C4' energy: -28.641
flat angles C4'-P-C4' energy: -38.434
flat angles P-C4'-P energy: -22.782
tors. eta vs tors. theta energy: -49.411
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: 3
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -517.983648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.983648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.263540 (E_RNA)
where:
Base-Base interactions energy: -359.598
where: short stacking energy: -147.242
Base-Backbone interact. energy: 0.580
local terms energy: -160.244907
where:
bonds (distance) C4'-P energy: -31.860
bonds (distance) P-C4' energy: -36.994
flat angles C4'-P-C4' energy: -33.942
flat angles P-C4'-P energy: -17.341
tors. eta vs tors. theta energy: -40.108
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: 5, replica: 2
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -482.473728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.473728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.900566 (E_RNA)
where:
Base-Base interactions energy: -339.505
where: short stacking energy: -129.959
Base-Backbone interact. energy: -0.688
local terms energy: -142.708219
where:
bonds (distance) C4'-P energy: -24.423
bonds (distance) P-C4' energy: -28.316
flat angles C4'-P-C4' energy: -33.162
flat angles P-C4'-P energy: -24.093
tors. eta vs tors. theta energy: -32.714
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -472.015721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.015721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.879198 (E_RNA)
where:
Base-Base interactions energy: -317.504
where: short stacking energy: -128.875
Base-Backbone interact. energy: -0.667
local terms energy: -154.708435
where:
bonds (distance) C4'-P energy: -33.705
bonds (distance) P-C4' energy: -31.892
flat angles C4'-P-C4' energy: -30.810
flat angles P-C4'-P energy: -24.439
tors. eta vs tors. theta energy: -33.863
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -429.615090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.615090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.196800 (E_RNA)
where:
Base-Base interactions energy: -297.600
where: short stacking energy: -116.468
Base-Backbone interact. energy: -0.278
local terms energy: -132.319086
where:
bonds (distance) C4'-P energy: -27.883
bonds (distance) P-C4' energy: -34.598
flat angles C4'-P-C4' energy: -26.420
flat angles P-C4'-P energy: -13.859
tors. eta vs tors. theta energy: -29.559
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: 10
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -442.094443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.094443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.370611 (E_RNA)
where:
Base-Base interactions energy: -295.034
where: short stacking energy: -117.623
Base-Backbone interact. energy: 0.541
local terms energy: -147.876903
where:
bonds (distance) C4'-P energy: -22.648
bonds (distance) P-C4' energy: -32.496
flat angles C4'-P-C4' energy: -38.346
flat angles P-C4'-P energy: -22.662
tors. eta vs tors. theta energy: -31.725
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -387.643354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.643354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.839046 (E_RNA)
where:
Base-Base interactions energy: -271.062
where: short stacking energy: -116.358
Base-Backbone interact. energy: 1.228
local terms energy: -118.004888
where:
bonds (distance) C4'-P energy: -20.181
bonds (distance) P-C4' energy: -25.773
flat angles C4'-P-C4' energy: -26.533
flat angles P-C4'-P energy: -18.521
tors. eta vs tors. theta energy: -26.996
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: 10, replica: 4
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -381.904001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.904001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.660318 (E_RNA)
where:
Base-Base interactions energy: -259.617
where: short stacking energy: -105.166
Base-Backbone interact. energy: -0.541
local terms energy: -122.502604
where:
bonds (distance) C4'-P energy: -31.429
bonds (distance) P-C4' energy: -32.858
flat angles C4'-P-C4' energy: -22.906
flat angles P-C4'-P energy: -14.448
tors. eta vs tors. theta energy: -20.861
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: 1, replica: 7
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -560.366292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.366292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.768223 (E_RNA)
where:
Base-Base interactions energy: -386.928
where: short stacking energy: -163.563
Base-Backbone interact. energy: -0.965
local terms energy: -172.875398
where:
bonds (distance) C4'-P energy: -36.745
bonds (distance) P-C4' energy: -34.547
flat angles C4'-P-C4' energy: -39.535
flat angles P-C4'-P energy: -20.635
tors. eta vs tors. theta energy: -41.415
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -527.605197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.605197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.360622 (E_RNA)
where:
Base-Base interactions energy: -350.920
where: short stacking energy: -144.949
Base-Backbone interact. energy: -2.209
local terms energy: -175.231321
where:
bonds (distance) C4'-P energy: -31.041
bonds (distance) P-C4' energy: -36.796
flat angles C4'-P-C4' energy: -37.259
flat angles P-C4'-P energy: -23.488
tors. eta vs tors. theta energy: -46.646
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: 3, replica: 5
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -534.716327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.716327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.428763 (E_RNA)
where:
Base-Base interactions energy: -359.669
where: short stacking energy: -154.660
Base-Backbone interact. energy: -1.553
local terms energy: -174.206396
where:
bonds (distance) C4'-P energy: -31.983
bonds (distance) P-C4' energy: -36.445
flat angles C4'-P-C4' energy: -38.572
flat angles P-C4'-P energy: -22.663
tors. eta vs tors. theta energy: -44.543
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: 4, replica: 3
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -500.232778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.232778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.128409 (E_RNA)
where:
Base-Base interactions energy: -349.577
where: short stacking energy: -140.696
Base-Backbone interact. energy: -1.582
local terms energy: -149.969133
where:
bonds (distance) C4'-P energy: -29.266
bonds (distance) P-C4' energy: -26.946
flat angles C4'-P-C4' energy: -35.797
flat angles P-C4'-P energy: -21.745
tors. eta vs tors. theta energy: -36.215
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -488.851424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.851424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.469202 (E_RNA)
where:
Base-Base interactions energy: -335.486
where: short stacking energy: -135.658
Base-Backbone interact. energy: -0.066
local terms energy: -153.917653
where:
bonds (distance) C4'-P energy: -35.187
bonds (distance) P-C4' energy: -23.037
flat angles C4'-P-C4' energy: -31.868
flat angles P-C4'-P energy: -24.939
tors. eta vs tors. theta energy: -38.887
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -478.065640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.065640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.380460 (E_RNA)
where:
Base-Base interactions energy: -333.874
where: short stacking energy: -129.720
Base-Backbone interact. energy: -1.006
local terms energy: -143.500469
where:
bonds (distance) C4'-P energy: -19.347
bonds (distance) P-C4' energy: -36.724
flat angles C4'-P-C4' energy: -35.892
flat angles P-C4'-P energy: -16.226
tors. eta vs tors. theta energy: -35.312
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: 422
Temperature: 1.200000
Total energy: -457.216862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.216862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.658918 (E_RNA)
where:
Base-Base interactions energy: -318.995
where: short stacking energy: -127.512
Base-Backbone interact. energy: -0.625
local terms energy: -138.038921
where:
bonds (distance) C4'-P energy: -30.494
bonds (distance) P-C4' energy: -25.294
flat angles C4'-P-C4' energy: -34.903
flat angles P-C4'-P energy: -20.366
tors. eta vs tors. theta energy: -26.982
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -454.194010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.194010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.658667 (E_RNA)
where:
Base-Base interactions energy: -306.316
where: short stacking energy: -123.743
Base-Backbone interact. energy: -1.699
local terms energy: -147.644407
where:
bonds (distance) C4'-P energy: -29.438
bonds (distance) P-C4' energy: -32.434
flat angles C4'-P-C4' energy: -34.115
flat angles P-C4'-P energy: -13.300
tors. eta vs tors. theta energy: -38.356
Dist. restrs. and SS energy: 1.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -401.165086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.165086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.363647 (E_RNA)
where:
Base-Base interactions energy: -273.754
where: short stacking energy: -113.796
Base-Backbone interact. energy: -0.686
local terms energy: -126.923311
where:
bonds (distance) C4'-P energy: -30.261
bonds (distance) P-C4' energy: -20.518
flat angles C4'-P-C4' energy: -31.233
flat angles P-C4'-P energy: -14.311
tors. eta vs tors. theta energy: -30.600
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -397.816804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.816804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.076381 (E_RNA)
where:
Base-Base interactions energy: -275.429
where: short stacking energy: -109.527
Base-Backbone interact. energy: -0.376
local terms energy: -122.271568
where:
bonds (distance) C4'-P energy: -27.334
bonds (distance) P-C4' energy: -26.856
flat angles C4'-P-C4' energy: -25.654
flat angles P-C4'-P energy: -19.359
tors. eta vs tors. theta energy: -23.069
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: 1, replica: 7
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -564.755446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.755446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.414214 (E_RNA)
where:
Base-Base interactions energy: -408.375
where: short stacking energy: -156.319
Base-Backbone interact. energy: 5.077
local terms energy: -162.115549
where:
bonds (distance) C4'-P energy: -25.494
bonds (distance) P-C4' energy: -33.997
flat angles C4'-P-C4' energy: -41.030
flat angles P-C4'-P energy: -18.742
tors. eta vs tors. theta energy: -42.852
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: 2, replica: 8
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -538.861266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.861266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.197092 (E_RNA)
where:
Base-Base interactions energy: -371.967
where: short stacking energy: -150.477
Base-Backbone interact. energy: 0.206
local terms energy: -167.436144
where:
bonds (distance) C4'-P energy: -31.353
bonds (distance) P-C4' energy: -35.189
flat angles C4'-P-C4' energy: -32.367
flat angles P-C4'-P energy: -22.443
tors. eta vs tors. theta energy: -46.084
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -520.497335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.497335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.929563 (E_RNA)
where:
Base-Base interactions energy: -352.475
where: short stacking energy: -144.444
Base-Backbone interact. energy: 1.479
local terms energy: -169.934184
where:
bonds (distance) C4'-P energy: -29.949
bonds (distance) P-C4' energy: -35.069
flat angles C4'-P-C4' energy: -34.975
flat angles P-C4'-P energy: -27.378
tors. eta vs tors. theta energy: -42.563
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: 6
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -495.591875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.591875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.689326 (E_RNA)
where:
Base-Base interactions energy: -346.699
where: short stacking energy: -136.240
Base-Backbone interact. energy: 0.119
local terms energy: -151.109420
where:
bonds (distance) C4'-P energy: -32.144
bonds (distance) P-C4' energy: -29.419
flat angles C4'-P-C4' energy: -32.998
flat angles P-C4'-P energy: -16.743
tors. eta vs tors. theta energy: -39.805
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: 5, replica: 3
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -476.362932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.362932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.320155 (E_RNA)
where:
Base-Base interactions energy: -329.005
where: short stacking energy: -137.588
Base-Backbone interact. energy: -0.479
local terms energy: -147.836634
where:
bonds (distance) C4'-P energy: -34.500
bonds (distance) P-C4' energy: -27.560
flat angles C4'-P-C4' energy: -33.026
flat angles P-C4'-P energy: -19.030
tors. eta vs tors. theta energy: -33.721
Dist. restrs. and SS energy: 0.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -462.742983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.742983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.788306 (E_RNA)
where:
Base-Base interactions energy: -309.005
where: short stacking energy: -129.794
Base-Backbone interact. energy: 1.206
local terms energy: -154.989414
where:
bonds (distance) C4'-P energy: -27.671
bonds (distance) P-C4' energy: -35.533
flat angles C4'-P-C4' energy: -30.189
flat angles P-C4'-P energy: -21.208
tors. eta vs tors. theta energy: -40.388
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -459.427990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.427990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.463293 (E_RNA)
where:
Base-Base interactions energy: -311.951
where: short stacking energy: -117.902
Base-Backbone interact. energy: 0.169
local terms energy: -147.680870
where:
bonds (distance) C4'-P energy: -26.746
bonds (distance) P-C4' energy: -30.430
flat angles C4'-P-C4' energy: -32.642
flat angles P-C4'-P energy: -19.810
tors. eta vs tors. theta energy: -38.054
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: 8, replica: 4
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -411.155267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.155267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.997375 (E_RNA)
where:
Base-Base interactions energy: -262.512
where: short stacking energy: -100.896
Base-Backbone interact. energy: 0.982
local terms energy: -150.467375
where:
bonds (distance) C4'-P energy: -31.412
bonds (distance) P-C4' energy: -35.714
flat angles C4'-P-C4' energy: -26.643
flat angles P-C4'-P energy: -28.734
tors. eta vs tors. theta energy: -27.964
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: 9, replica: 9
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -415.762035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.762035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.655418 (E_RNA)
where:
Base-Base interactions energy: -302.498
where: short stacking energy: -121.241
Base-Backbone interact. energy: 0.107
local terms energy: -114.263794
where:
bonds (distance) C4'-P energy: -21.372
bonds (distance) P-C4' energy: -23.493
flat angles C4'-P-C4' energy: -26.153
flat angles P-C4'-P energy: -13.063
tors. eta vs tors. theta energy: -30.183
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -407.770646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.770646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.594542 (E_RNA)
where:
Base-Base interactions energy: -282.208
where: short stacking energy: -117.204
Base-Backbone interact. energy: -0.989
local terms energy: -126.397232
where:
bonds (distance) C4'-P energy: -31.952
bonds (distance) P-C4' energy: -23.547
flat angles C4'-P-C4' energy: -24.853
flat angles P-C4'-P energy: -16.035
tors. eta vs tors. theta energy: -30.010
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: 7
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -564.814976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.814976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.200783 (E_RNA)
where:
Base-Base interactions energy: -401.529
where: short stacking energy: -150.630
Base-Backbone interact. energy: -0.644
local terms energy: -163.027362
where:
bonds (distance) C4'-P energy: -30.782
bonds (distance) P-C4' energy: -25.461
flat angles C4'-P-C4' energy: -34.596
flat angles P-C4'-P energy: -29.407
tors. eta vs tors. theta energy: -42.780
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: 8
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -528.469113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.469113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.905122 (E_RNA)
where:
Base-Base interactions energy: -355.302
where: short stacking energy: -152.360
Base-Backbone interact. energy: -0.571
local terms energy: -174.032001
where:
bonds (distance) C4'-P energy: -28.850
bonds (distance) P-C4' energy: -35.108
flat angles C4'-P-C4' energy: -39.557
flat angles P-C4'-P energy: -26.717
tors. eta vs tors. theta energy: -43.801
Dist. restrs. and SS energy: 1.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -527.919026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.919026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.218333 (E_RNA)
where:
Base-Base interactions energy: -353.806
where: short stacking energy: -143.746
Base-Backbone interact. energy: -0.970
local terms energy: -173.442640
where:
bonds (distance) C4'-P energy: -28.856
bonds (distance) P-C4' energy: -38.129
flat angles C4'-P-C4' energy: -40.218
flat angles P-C4'-P energy: -20.974
tors. eta vs tors. theta energy: -45.266
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -501.801172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.801172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.719654 (E_RNA)
where:
Base-Base interactions energy: -337.745
where: short stacking energy: -146.466
Base-Backbone interact. energy: 1.753
local terms energy: -166.727645
where:
bonds (distance) C4'-P energy: -29.047
bonds (distance) P-C4' energy: -35.029
flat angles C4'-P-C4' energy: -35.979
flat angles P-C4'-P energy: -22.459
tors. eta vs tors. theta energy: -44.213
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: 5, replica: 3
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -475.000221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.000221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.292495 (E_RNA)
where:
Base-Base interactions energy: -323.749
where: short stacking energy: -130.538
Base-Backbone interact. energy: 0.597
local terms energy: -152.140086
where:
bonds (distance) C4'-P energy: -34.791
bonds (distance) P-C4' energy: -33.090
flat angles C4'-P-C4' energy: -35.122
flat angles P-C4'-P energy: -20.172
tors. eta vs tors. theta energy: -28.964
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: 424
Temperature: 1.150000
Total energy: -454.510934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.510934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.783300 (E_RNA)
where:
Base-Base interactions energy: -315.036
where: short stacking energy: -122.958
Base-Backbone interact. energy: -2.580
local terms energy: -137.167275
where:
bonds (distance) C4'-P energy: -30.279
bonds (distance) P-C4' energy: -28.984
flat angles C4'-P-C4' energy: -31.439
flat angles P-C4'-P energy: -19.099
tors. eta vs tors. theta energy: -27.366
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -461.763706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.763706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.430766 (E_RNA)
where:
Base-Base interactions energy: -316.617
where: short stacking energy: -122.394
Base-Backbone interact. energy: -2.383
local terms energy: -143.431091
where:
bonds (distance) C4'-P energy: -29.862
bonds (distance) P-C4' energy: -31.622
flat angles C4'-P-C4' energy: -30.291
flat angles P-C4'-P energy: -17.559
tors. eta vs tors. theta energy: -34.097
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -422.406283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.406283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.863972 (E_RNA)
where:
Base-Base interactions energy: -286.173
where: short stacking energy: -113.631
Base-Backbone interact. energy: -0.496
local terms energy: -136.195181
where:
bonds (distance) C4'-P energy: -26.444
bonds (distance) P-C4' energy: -32.270
flat angles C4'-P-C4' energy: -27.261
flat angles P-C4'-P energy: -21.632
tors. eta vs tors. theta energy: -28.587
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -431.318134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.318134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.534596 (E_RNA)
where:
Base-Base interactions energy: -294.690
where: short stacking energy: -110.313
Base-Backbone interact. energy: -0.062
local terms energy: -137.782650
where:
bonds (distance) C4'-P energy: -36.064
bonds (distance) P-C4' energy: -31.942
flat angles C4'-P-C4' energy: -29.356
flat angles P-C4'-P energy: -12.119
tors. eta vs tors. theta energy: -28.302
Dist. restrs. and SS energy: 1.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -401.022763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.022763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.200042 (E_RNA)
where:
Base-Base interactions energy: -272.952
where: short stacking energy: -107.788
Base-Backbone interact. energy: -0.587
local terms energy: -127.661236
where:
bonds (distance) C4'-P energy: -28.760
bonds (distance) P-C4' energy: -29.096
flat angles C4'-P-C4' energy: -32.576
flat angles P-C4'-P energy: -14.582
tors. eta vs tors. theta energy: -22.648
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: 1, replica: 7
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -561.004467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.004467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.160173 (E_RNA)
where:
Base-Base interactions energy: -401.979
where: short stacking energy: -154.126
Base-Backbone interact. energy: -0.209
local terms energy: -159.972567
where:
bonds (distance) C4'-P energy: -33.261
bonds (distance) P-C4' energy: -30.509
flat angles C4'-P-C4' energy: -35.513
flat angles P-C4'-P energy: -21.533
tors. eta vs tors. theta energy: -39.155
Dist. restrs. and SS energy: 1.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -528.331228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.331228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.752027 (E_RNA)
where:
Base-Base interactions energy: -366.915
where: short stacking energy: -154.031
Base-Backbone interact. energy: -0.232
local terms energy: -161.604840
where:
bonds (distance) C4'-P energy: -25.888
bonds (distance) P-C4' energy: -30.594
flat angles C4'-P-C4' energy: -35.993
flat angles P-C4'-P energy: -25.173
tors. eta vs tors. theta energy: -43.956
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: 6
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -530.942793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.942793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.262423 (E_RNA)
where:
Base-Base interactions energy: -371.816
where: short stacking energy: -161.609
Base-Backbone interact. energy: -1.047
local terms energy: -158.399376
where:
bonds (distance) C4'-P energy: -21.555
bonds (distance) P-C4' energy: -31.637
flat angles C4'-P-C4' energy: -35.681
flat angles P-C4'-P energy: -24.200
tors. eta vs tors. theta energy: -45.327
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -492.801299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.801299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.482363 (E_RNA)
where:
Base-Base interactions energy: -344.665
where: short stacking energy: -125.722
Base-Backbone interact. energy: -0.191
local terms energy: -148.626457
where:
bonds (distance) C4'-P energy: -27.085
bonds (distance) P-C4' energy: -32.445
flat angles C4'-P-C4' energy: -34.491
flat angles P-C4'-P energy: -20.984
tors. eta vs tors. theta energy: -33.622
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -484.216789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.216789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.008350 (E_RNA)
where:
Base-Base interactions energy: -331.888
where: short stacking energy: -135.212
Base-Backbone interact. energy: -1.381
local terms energy: -151.739149
where:
bonds (distance) C4'-P energy: -27.171
bonds (distance) P-C4' energy: -31.477
flat angles C4'-P-C4' energy: -36.806
flat angles P-C4'-P energy: -17.346
tors. eta vs tors. theta energy: -38.939
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: 2
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -465.201633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.201633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.608195 (E_RNA)
where:
Base-Base interactions energy: -329.560
where: short stacking energy: -127.893
Base-Backbone interact. energy: -1.152
local terms energy: -134.896595
where:
bonds (distance) C4'-P energy: -18.792
bonds (distance) P-C4' energy: -24.939
flat angles C4'-P-C4' energy: -34.714
flat angles P-C4'-P energy: -20.517
tors. eta vs tors. theta energy: -35.934
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -430.921676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.921676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.292587 (E_RNA)
where:
Base-Base interactions energy: -306.584
where: short stacking energy: -121.667
Base-Backbone interact. energy: 1.968
local terms energy: -126.676548
where:
bonds (distance) C4'-P energy: -22.946
bonds (distance) P-C4' energy: -26.047
flat angles C4'-P-C4' energy: -27.004
flat angles P-C4'-P energy: -19.372
tors. eta vs tors. theta energy: -31.307
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -402.603373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.603373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.539034 (E_RNA)
where:
Base-Base interactions energy: -273.477
where: short stacking energy: -111.820
Base-Backbone interact. energy: -0.681
local terms energy: -133.381665
where:
bonds (distance) C4'-P energy: -30.825
bonds (distance) P-C4' energy: -29.719
flat angles C4'-P-C4' energy: -31.668
flat angles P-C4'-P energy: -19.886
tors. eta vs tors. theta energy: -21.285
Dist. restrs. and SS energy: 4.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -434.284831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.284831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.122318 (E_RNA)
where:
Base-Base interactions energy: -298.302
where: short stacking energy: -116.278
Base-Backbone interact. energy: -0.727
local terms energy: -137.093448
where:
bonds (distance) C4'-P energy: -25.611
bonds (distance) P-C4' energy: -29.565
flat angles C4'-P-C4' energy: -27.413
flat angles P-C4'-P energy: -18.573
tors. eta vs tors. theta energy: -35.931
Dist. restrs. and SS energy: 1.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -380.344473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.344473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.105101 (E_RNA)
where:
Base-Base interactions energy: -263.153
where: short stacking energy: -99.771
Base-Backbone interact. energy: 1.206
local terms energy: -119.158936
where:
bonds (distance) C4'-P energy: -22.801
bonds (distance) P-C4' energy: -27.014
flat angles C4'-P-C4' energy: -28.520
flat angles P-C4'-P energy: -17.295
tors. eta vs tors. theta energy: -23.529
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: 1, replica: 7
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -553.373938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.373938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.681625 (E_RNA)
where:
Base-Base interactions energy: -388.297
where: short stacking energy: -155.737
Base-Backbone interact. energy: -1.261
local terms energy: -164.124391
where:
bonds (distance) C4'-P energy: -34.033
bonds (distance) P-C4' energy: -29.886
flat angles C4'-P-C4' energy: -35.863
flat angles P-C4'-P energy: -26.913
tors. eta vs tors. theta energy: -37.429
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: 8
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -525.447961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.447961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.896311 (E_RNA)
where:
Base-Base interactions energy: -343.236
where: short stacking energy: -143.845
Base-Backbone interact. energy: -0.976
local terms energy: -181.684854
where:
bonds (distance) C4'-P energy: -40.042
bonds (distance) P-C4' energy: -35.370
flat angles C4'-P-C4' energy: -37.050
flat angles P-C4'-P energy: -28.096
tors. eta vs tors. theta energy: -41.127
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -506.961451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.961451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.561753 (E_RNA)
where:
Base-Base interactions energy: -331.332
where: short stacking energy: -143.408
Base-Backbone interact. energy: -0.358
local terms energy: -176.872214
where:
bonds (distance) C4'-P energy: -38.818
bonds (distance) P-C4' energy: -31.540
flat angles C4'-P-C4' energy: -35.659
flat angles P-C4'-P energy: -26.501
tors. eta vs tors. theta energy: -44.354
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: 4, replica: 3
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -482.349631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.349631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.480765 (E_RNA)
where:
Base-Base interactions energy: -325.307
where: short stacking energy: -142.870
Base-Backbone interact. energy: -0.827
local terms energy: -159.347323
where:
bonds (distance) C4'-P energy: -25.416
bonds (distance) P-C4' energy: -35.617
flat angles C4'-P-C4' energy: -32.948
flat angles P-C4'-P energy: -22.594
tors. eta vs tors. theta energy: -42.772
Dist. restrs. and SS energy: 3.131 (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: 2
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -478.970114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.970114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.470458 (E_RNA)
where:
Base-Base interactions energy: -332.663
where: short stacking energy: -125.560
Base-Backbone interact. energy: -0.679
local terms energy: -146.128762
where:
bonds (distance) C4'-P energy: -31.942
bonds (distance) P-C4' energy: -26.670
flat angles C4'-P-C4' energy: -32.504
flat angles P-C4'-P energy: -21.281
tors. eta vs tors. theta energy: -33.733
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -459.803117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.803117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.487721 (E_RNA)
where:
Base-Base interactions energy: -324.938
where: short stacking energy: -121.867
Base-Backbone interact. energy: -0.511
local terms energy: -135.039055
where:
bonds (distance) C4'-P energy: -30.112
bonds (distance) P-C4' energy: -29.953
flat angles C4'-P-C4' energy: -32.201
flat angles P-C4'-P energy: -9.595
tors. eta vs tors. theta energy: -33.178
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: 426
Temperature: 1.200000
Total energy: -408.161626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.161626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.690195 (E_RNA)
where:
Base-Base interactions energy: -276.517
where: short stacking energy: -101.605
Base-Backbone interact. energy: 2.135
local terms energy: -134.308252
where:
bonds (distance) C4'-P energy: -24.023
bonds (distance) P-C4' energy: -31.734
flat angles C4'-P-C4' energy: -37.959
flat angles P-C4'-P energy: -22.520
tors. eta vs tors. theta energy: -18.072
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -422.746703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.746703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.174222 (E_RNA)
where:
Base-Base interactions energy: -288.691
where: short stacking energy: -104.910
Base-Backbone interact. energy: -1.814
local terms energy: -132.669079
where:
bonds (distance) C4'-P energy: -28.859
bonds (distance) P-C4' energy: -37.363
flat angles C4'-P-C4' energy: -32.478
flat angles P-C4'-P energy: -16.028
tors. eta vs tors. theta energy: -17.941
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -426.501679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.501679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.791625 (E_RNA)
where:
Base-Base interactions energy: -292.720
where: short stacking energy: -106.495
Base-Backbone interact. energy: -1.411
local terms energy: -132.660901
where:
bonds (distance) C4'-P energy: -28.977
bonds (distance) P-C4' energy: -26.025
flat angles C4'-P-C4' energy: -30.301
flat angles P-C4'-P energy: -17.252
tors. eta vs tors. theta energy: -30.106
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: 10, replica: 1
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -395.741449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.741449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.200277 (E_RNA)
where:
Base-Base interactions energy: -271.407
where: short stacking energy: -98.223
Base-Backbone interact. energy: -0.458
local terms energy: -124.334939
where:
bonds (distance) C4'-P energy: -25.990
bonds (distance) P-C4' energy: -29.986
flat angles C4'-P-C4' energy: -23.726
flat angles P-C4'-P energy: -18.395
tors. eta vs tors. theta energy: -26.238
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: 7
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -556.692681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.692681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.869035 (E_RNA)
where:
Base-Base interactions energy: -390.053
where: short stacking energy: -151.029
Base-Backbone interact. energy: -1.657
local terms energy: -166.159759
where:
bonds (distance) C4'-P energy: -30.748
bonds (distance) P-C4' energy: -30.826
flat angles C4'-P-C4' energy: -39.197
flat angles P-C4'-P energy: -22.717
tors. eta vs tors. theta energy: -42.672
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: 2, replica: 6
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -525.964841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.964841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.582801 (E_RNA)
where:
Base-Base interactions energy: -357.845
where: short stacking energy: -154.396
Base-Backbone interact. energy: -0.467
local terms energy: -168.270790
where:
bonds (distance) C4'-P energy: -32.848
bonds (distance) P-C4' energy: -35.733
flat angles C4'-P-C4' energy: -37.439
flat angles P-C4'-P energy: -17.259
tors. eta vs tors. theta energy: -44.992
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: 427
Temperature: 1.000000
Total energy: -516.198902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.198902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.595768 (E_RNA)
where:
Base-Base interactions energy: -352.019
where: short stacking energy: -134.778
Base-Backbone interact. energy: -0.882
local terms energy: -163.694414
where:
bonds (distance) C4'-P energy: -32.616
bonds (distance) P-C4' energy: -33.810
flat angles C4'-P-C4' energy: -38.445
flat angles P-C4'-P energy: -20.784
tors. eta vs tors. theta energy: -38.039
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: 3
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -484.380698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.380698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.026151 (E_RNA)
where:
Base-Base interactions energy: -347.740
where: short stacking energy: -131.617
Base-Backbone interact. energy: -0.482
local terms energy: -137.803714
where:
bonds (distance) C4'-P energy: -22.349
bonds (distance) P-C4' energy: -34.154
flat angles C4'-P-C4' energy: -34.466
flat angles P-C4'-P energy: -15.068
tors. eta vs tors. theta energy: -31.767
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: 5, replica: 2
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -468.157497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.157497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.558209 (E_RNA)
where:
Base-Base interactions energy: -315.724
where: short stacking energy: -125.325
Base-Backbone interact. energy: -0.848
local terms energy: -151.986490
where:
bonds (distance) C4'-P energy: -32.224
bonds (distance) P-C4' energy: -32.045
flat angles C4'-P-C4' energy: -36.373
flat angles P-C4'-P energy: -18.138
tors. eta vs tors. theta energy: -33.206
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: 5
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -458.861386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.861386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.584594 (E_RNA)
where:
Base-Base interactions energy: -317.994
where: short stacking energy: -124.619
Base-Backbone interact. energy: -0.057
local terms energy: -142.533398
where:
bonds (distance) C4'-P energy: -23.986
bonds (distance) P-C4' energy: -35.310
flat angles C4'-P-C4' energy: -31.014
flat angles P-C4'-P energy: -20.742
tors. eta vs tors. theta energy: -31.482
Dist. restrs. and SS energy: 1.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -432.870755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.870755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.411940 (E_RNA)
where:
Base-Base interactions energy: -285.582
where: short stacking energy: -125.946
Base-Backbone interact. energy: -0.092
local terms energy: -147.737900
where:
bonds (distance) C4'-P energy: -31.445
bonds (distance) P-C4' energy: -35.464
flat angles C4'-P-C4' energy: -28.271
flat angles P-C4'-P energy: -20.448
tors. eta vs tors. theta energy: -32.109
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: 8, replica: 10
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -402.853870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.853870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.106678 (E_RNA)
where:
Base-Base interactions energy: -280.094
where: short stacking energy: -111.558
Base-Backbone interact. energy: -0.600
local terms energy: -122.413017
where:
bonds (distance) C4'-P energy: -30.396
bonds (distance) P-C4' energy: -30.575
flat angles C4'-P-C4' energy: -22.331
flat angles P-C4'-P energy: -11.480
tors. eta vs tors. theta energy: -27.632
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: 9
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -418.458365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.458365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.016732 (E_RNA)
where:
Base-Base interactions energy: -289.672
where: short stacking energy: -110.672
Base-Backbone interact. energy: 0.349
local terms energy: -129.693639
where:
bonds (distance) C4'-P energy: -20.677
bonds (distance) P-C4' energy: -30.826
flat angles C4'-P-C4' energy: -27.147
flat angles P-C4'-P energy: -27.863
tors. eta vs tors. theta energy: -23.180
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: 1
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -400.869293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.869293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.129723 (E_RNA)
where:
Base-Base interactions energy: -270.120
where: short stacking energy: -108.636
Base-Backbone interact. energy: 0.389
local terms energy: -131.398983
where:
bonds (distance) C4'-P energy: -30.552
bonds (distance) P-C4' energy: -27.360
flat angles C4'-P-C4' energy: -25.581
flat angles P-C4'-P energy: -21.170
tors. eta vs tors. theta energy: -26.736
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: 1, replica: 6
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -540.329970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.329970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.545567 (E_RNA)
where:
Base-Base interactions energy: -364.740
where: short stacking energy: -154.923
Base-Backbone interact. energy: 0.463
local terms energy: -176.268936
where:
bonds (distance) C4'-P energy: -30.776
bonds (distance) P-C4' energy: -32.634
flat angles C4'-P-C4' energy: -38.962
flat angles P-C4'-P energy: -24.638
tors. eta vs tors. theta energy: -49.259
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -544.876334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.876334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.676812 (E_RNA)
where:
Base-Base interactions energy: -393.405
where: short stacking energy: -153.326
Base-Backbone interact. energy: 1.174
local terms energy: -153.446387
where:
bonds (distance) C4'-P energy: -27.794
bonds (distance) P-C4' energy: -33.007
flat angles C4'-P-C4' energy: -35.626
flat angles P-C4'-P energy: -20.343
tors. eta vs tors. theta energy: -36.677
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: 3, replica: 8
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -517.808833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.808833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.118201 (E_RNA)
where:
Base-Base interactions energy: -359.042
where: short stacking energy: -136.294
Base-Backbone interact. energy: 2.857
local terms energy: -161.933208
where:
bonds (distance) C4'-P energy: -29.898
bonds (distance) P-C4' energy: -30.138
flat angles C4'-P-C4' energy: -35.520
flat angles P-C4'-P energy: -24.480
tors. eta vs tors. theta energy: -41.898
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: 3
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -510.741183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.741183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.901861 (E_RNA)
where:
Base-Base interactions energy: -344.648
where: short stacking energy: -139.148
Base-Backbone interact. energy: -1.072
local terms energy: -165.181814
where:
bonds (distance) C4'-P energy: -34.146
bonds (distance) P-C4' energy: -36.240
flat angles C4'-P-C4' energy: -35.070
flat angles P-C4'-P energy: -23.080
tors. eta vs tors. theta energy: -36.646
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -470.000995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.000995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.362161 (E_RNA)
where:
Base-Base interactions energy: -329.596
where: short stacking energy: -135.419
Base-Backbone interact. energy: -1.069
local terms energy: -139.697462
where:
bonds (distance) C4'-P energy: -27.328
bonds (distance) P-C4' energy: -32.968
flat angles C4'-P-C4' energy: -33.869
flat angles P-C4'-P energy: -8.094
tors. eta vs tors. theta energy: -37.439
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: 6, replica: 2
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -454.906411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.906411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.379917 (E_RNA)
where:
Base-Base interactions energy: -304.754
where: short stacking energy: -119.391
Base-Backbone interact. energy: -1.037
local terms energy: -150.588854
where:
bonds (distance) C4'-P energy: -28.269
bonds (distance) P-C4' energy: -28.900
flat angles C4'-P-C4' energy: -31.363
flat angles P-C4'-P energy: -31.709
tors. eta vs tors. theta energy: -30.347
Dist. restrs. and SS energy: 1.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -434.726072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.726072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.870094 (E_RNA)
where:
Base-Base interactions energy: -301.049
where: short stacking energy: -121.767
Base-Backbone interact. energy: -1.582
local terms energy: -132.239205
where:
bonds (distance) C4'-P energy: -30.633
bonds (distance) P-C4' energy: -26.638
flat angles C4'-P-C4' energy: -30.345
flat angles P-C4'-P energy: -19.984
tors. eta vs tors. theta energy: -24.638
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -400.502316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.502316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.472314 (E_RNA)
where:
Base-Base interactions energy: -266.297
where: short stacking energy: -110.904
Base-Backbone interact. energy: -0.192
local terms energy: -137.983282
where:
bonds (distance) C4'-P energy: -33.391
bonds (distance) P-C4' energy: -26.673
flat angles C4'-P-C4' energy: -28.535
flat angles P-C4'-P energy: -22.237
tors. eta vs tors. theta energy: -27.148
Dist. restrs. and SS energy: 3.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -411.821423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.821423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.145673 (E_RNA)
where:
Base-Base interactions energy: -282.715
where: short stacking energy: -111.109
Base-Backbone interact. energy: 2.134
local terms energy: -131.564956
where:
bonds (distance) C4'-P energy: -31.376
bonds (distance) P-C4' energy: -29.281
flat angles C4'-P-C4' energy: -22.241
flat angles P-C4'-P energy: -18.923
tors. eta vs tors. theta energy: -29.743
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: 10, replica: 9
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -380.334422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.334422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.895081 (E_RNA)
where:
Base-Base interactions energy: -254.452
where: short stacking energy: -103.368
Base-Backbone interact. energy: 0.622
local terms energy: -127.064334
where:
bonds (distance) C4'-P energy: -8.215
bonds (distance) P-C4' energy: -28.035
flat angles C4'-P-C4' energy: -31.464
flat angles P-C4'-P energy: -21.401
tors. eta vs tors. theta energy: -37.949
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -547.286163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.286163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.814566 (E_RNA)
where:
Base-Base interactions energy: -383.907
where: short stacking energy: -157.426
Base-Backbone interact. energy: -1.724
local terms energy: -162.183693
where:
bonds (distance) C4'-P energy: -32.065
bonds (distance) P-C4' energy: -27.341
flat angles C4'-P-C4' energy: -38.109
flat angles P-C4'-P energy: -17.904
tors. eta vs tors. theta energy: -46.764
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: 7
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -559.559455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.559455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.150869 (E_RNA)
where:
Base-Base interactions energy: -393.311
where: short stacking energy: -156.865
Base-Backbone interact. energy: -0.656
local terms energy: -166.183825
where:
bonds (distance) C4'-P energy: -38.830
bonds (distance) P-C4' energy: -34.979
flat angles C4'-P-C4' energy: -31.181
flat angles P-C4'-P energy: -24.174
tors. eta vs tors. theta energy: -37.020
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: 8
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -517.429073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.429073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.876444 (E_RNA)
where:
Base-Base interactions energy: -356.262
where: short stacking energy: -143.608
Base-Backbone interact. energy: -1.397
local terms energy: -160.217021
where:
bonds (distance) C4'-P energy: -20.160
bonds (distance) P-C4' energy: -30.832
flat angles C4'-P-C4' energy: -36.362
flat angles P-C4'-P energy: -23.744
tors. eta vs tors. theta energy: -49.119
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -479.107417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.107417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.407459 (E_RNA)
where:
Base-Base interactions energy: -315.464
where: short stacking energy: -130.579
Base-Backbone interact. energy: -0.628
local terms energy: -163.314752
where:
bonds (distance) C4'-P energy: -34.760
bonds (distance) P-C4' energy: -36.783
flat angles C4'-P-C4' energy: -29.606
flat angles P-C4'-P energy: -25.421
tors. eta vs tors. theta energy: -36.745
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: 3
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -460.885663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.885663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.388821 (E_RNA)
where:
Base-Base interactions energy: -323.860
where: short stacking energy: -132.817
Base-Backbone interact. energy: 0.709
local terms energy: -138.238364
where:
bonds (distance) C4'-P energy: -28.448
bonds (distance) P-C4' energy: -25.277
flat angles C4'-P-C4' energy: -24.691
flat angles P-C4'-P energy: -26.798
tors. eta vs tors. theta energy: -33.024
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -494.144896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.144896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.329896 (E_RNA)
where:
Base-Base interactions energy: -339.769
where: short stacking energy: -135.805
Base-Backbone interact. energy: -0.368
local terms energy: -154.193671
where:
bonds (distance) C4'-P energy: -28.478
bonds (distance) P-C4' energy: -31.709
flat angles C4'-P-C4' energy: -30.833
flat angles P-C4'-P energy: -26.958
tors. eta vs tors. theta energy: -36.216
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -422.647995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.647995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.401489 (E_RNA)
where:
Base-Base interactions energy: -287.557
where: short stacking energy: -108.917
Base-Backbone interact. energy: -1.312
local terms energy: -134.532240
where:
bonds (distance) C4'-P energy: -27.600
bonds (distance) P-C4' energy: -31.660
flat angles C4'-P-C4' energy: -31.978
flat angles P-C4'-P energy: -13.811
tors. eta vs tors. theta energy: -29.483
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -438.509582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.509582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.697504 (E_RNA)
where:
Base-Base interactions energy: -304.717
where: short stacking energy: -115.032
Base-Backbone interact. energy: -0.730
local terms energy: -134.251150
where:
bonds (distance) C4'-P energy: -29.899
bonds (distance) P-C4' energy: -28.155
flat angles C4'-P-C4' energy: -33.833
flat angles P-C4'-P energy: -14.679
tors. eta vs tors. theta energy: -27.684
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: 429
Temperature: 1.300000
Total energy: -410.134142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.134142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.335513 (E_RNA)
where:
Base-Base interactions energy: -276.600
where: short stacking energy: -113.187
Base-Backbone interact. energy: -1.817
local terms energy: -131.918190
where:
bonds (distance) C4'-P energy: -25.862
bonds (distance) P-C4' energy: -29.331
flat angles C4'-P-C4' energy: -21.749
flat angles P-C4'-P energy: -21.834
tors. eta vs tors. theta energy: -33.142
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -377.818196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.818196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.039436 (E_RNA)
where:
Base-Base interactions energy: -275.626
where: short stacking energy: -99.263
Base-Backbone interact. energy: 0.187
local terms energy: -102.599732
where:
bonds (distance) C4'-P energy: -27.498
bonds (distance) P-C4' energy: -23.979
flat angles C4'-P-C4' energy: -23.048
flat angles P-C4'-P energy: -9.718
tors. eta vs tors. theta energy: -18.358
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: 1, replica: 7
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -553.622714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.622714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.884579 (E_RNA)
where:
Base-Base interactions energy: -378.467
where: short stacking energy: -154.776
Base-Backbone interact. energy: -0.019
local terms energy: -175.398596
where:
bonds (distance) C4'-P energy: -31.653
bonds (distance) P-C4' energy: -34.620
flat angles C4'-P-C4' energy: -39.282
flat angles P-C4'-P energy: -25.287
tors. eta vs tors. theta energy: -44.557
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: 6
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -537.464291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.464291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.893722 (E_RNA)
where:
Base-Base interactions energy: -361.658
where: short stacking energy: -150.336
Base-Backbone interact. energy: 0.100
local terms energy: -176.335937
where:
bonds (distance) C4'-P energy: -37.969
bonds (distance) P-C4' energy: -28.835
flat angles C4'-P-C4' energy: -37.461
flat angles P-C4'-P energy: -29.055
tors. eta vs tors. theta energy: -43.016
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -538.594869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.594869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.840859 (E_RNA)
where:
Base-Base interactions energy: -369.323
where: short stacking energy: -158.395
Base-Backbone interact. energy: 3.106
local terms energy: -172.623663
where:
bonds (distance) C4'-P energy: -30.939
bonds (distance) P-C4' energy: -32.540
flat angles C4'-P-C4' energy: -39.193
flat angles P-C4'-P energy: -24.809
tors. eta vs tors. theta energy: -45.143
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: 4, replica: 5
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -489.209163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.209163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.872304 (E_RNA)
where:
Base-Base interactions energy: -342.435
where: short stacking energy: -130.482
Base-Backbone interact. energy: -0.302
local terms energy: -147.135071
where:
bonds (distance) C4'-P energy: -22.439
bonds (distance) P-C4' energy: -32.285
flat angles C4'-P-C4' energy: -38.873
flat angles P-C4'-P energy: -20.109
tors. eta vs tors. theta energy: -33.429
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: 5, replica: 2
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -478.345496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.345496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.610688 (E_RNA)
where:
Base-Base interactions energy: -316.231
where: short stacking energy: -120.756
Base-Backbone interact. energy: 0.041
local terms energy: -162.421119
where:
bonds (distance) C4'-P energy: -36.285
bonds (distance) P-C4' energy: -35.154
flat angles C4'-P-C4' energy: -28.537
flat angles P-C4'-P energy: -22.725
tors. eta vs tors. theta energy: -39.721
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -444.444737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.444737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.673150 (E_RNA)
where:
Base-Base interactions energy: -313.717
where: short stacking energy: -124.484
Base-Backbone interact. energy: 2.459
local terms energy: -133.415481
where:
bonds (distance) C4'-P energy: -26.164
bonds (distance) P-C4' energy: -24.318
flat angles C4'-P-C4' energy: -31.428
flat angles P-C4'-P energy: -22.514
tors. eta vs tors. theta energy: -28.992
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -461.609946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.609946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.187270 (E_RNA)
where:
Base-Base interactions energy: -313.601
where: short stacking energy: -120.802
Base-Backbone interact. energy: -1.315
local terms energy: -147.271331
where:
bonds (distance) C4'-P energy: -29.183
bonds (distance) P-C4' energy: -24.604
flat angles C4'-P-C4' energy: -32.837
flat angles P-C4'-P energy: -23.473
tors. eta vs tors. theta energy: -37.174
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -431.152747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.152747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.021181 (E_RNA)
where:
Base-Base interactions energy: -294.210
where: short stacking energy: -118.657
Base-Backbone interact. energy: -0.234
local terms energy: -137.577342
where:
bonds (distance) C4'-P energy: -28.863
bonds (distance) P-C4' energy: -29.103
flat angles C4'-P-C4' energy: -30.274
flat angles P-C4'-P energy: -19.247
tors. eta vs tors. theta energy: -30.090
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: 9, replica: 1
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -417.587812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.587812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.489239 (E_RNA)
where:
Base-Base interactions energy: -280.900
where: short stacking energy: -115.584
Base-Backbone interact. energy: 0.349
local terms energy: -137.938627
where:
bonds (distance) C4'-P energy: -27.358
bonds (distance) P-C4' energy: -30.987
flat angles C4'-P-C4' energy: -27.352
flat angles P-C4'-P energy: -19.408
tors. eta vs tors. theta energy: -32.834
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: 9
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -378.038216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.038216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.495570 (E_RNA)
where:
Base-Base interactions energy: -268.098
where: short stacking energy: -100.821
Base-Backbone interact. energy: 0.540
local terms energy: -110.937982
where:
bonds (distance) C4'-P energy: -17.378
bonds (distance) P-C4' energy: -33.660
flat angles C4'-P-C4' energy: -18.708
flat angles P-C4'-P energy: -15.372
tors. eta vs tors. theta energy: -25.820
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -555.217101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.217101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.355781 (E_RNA)
where:
Base-Base interactions energy: -385.616
where: short stacking energy: -153.756
Base-Backbone interact. energy: -1.485
local terms energy: -168.254483
where:
bonds (distance) C4'-P energy: -32.942
bonds (distance) P-C4' energy: -33.564
flat angles C4'-P-C4' energy: -36.065
flat angles P-C4'-P energy: -21.806
tors. eta vs tors. theta energy: -43.877
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: 431
Temperature: 0.950000
Total energy: -515.586003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.586003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.728013 (E_RNA)
where:
Base-Base interactions energy: -347.812
where: short stacking energy: -151.209
Base-Backbone interact. energy: -1.523
local terms energy: -166.392846
where:
bonds (distance) C4'-P energy: -32.058
bonds (distance) P-C4' energy: -30.683
flat angles C4'-P-C4' energy: -38.177
flat angles P-C4'-P energy: -20.385
tors. eta vs tors. theta energy: -45.090
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: 3, replica: 6
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -517.797832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.797832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.207887 (E_RNA)
where:
Base-Base interactions energy: -360.805
where: short stacking energy: -144.527
Base-Backbone interact. energy: -0.631
local terms energy: -156.772016
where:
bonds (distance) C4'-P energy: -26.154
bonds (distance) P-C4' energy: -32.618
flat angles C4'-P-C4' energy: -40.004
flat angles P-C4'-P energy: -16.781
tors. eta vs tors. theta energy: -41.215
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: 4, replica: 2
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -493.880735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.880735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.293234 (E_RNA)
where:
Base-Base interactions energy: -330.621
where: short stacking energy: -137.455
Base-Backbone interact. energy: -2.157
local terms energy: -164.515182
where:
bonds (distance) C4'-P energy: -31.479
bonds (distance) P-C4' energy: -32.769
flat angles C4'-P-C4' energy: -35.857
flat angles P-C4'-P energy: -23.026
tors. eta vs tors. theta energy: -41.384
Dist. restrs. and SS energy: 3.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -479.843726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.843726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.102669 (E_RNA)
where:
Base-Base interactions energy: -339.942
where: short stacking energy: -123.312
Base-Backbone interact. energy: -0.958
local terms energy: -139.201972
where:
bonds (distance) C4'-P energy: -33.204
bonds (distance) P-C4' energy: -23.020
flat angles C4'-P-C4' energy: -29.113
flat angles P-C4'-P energy: -15.443
tors. eta vs tors. theta energy: -38.422
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: 10
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -466.041287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.041287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.877677 (E_RNA)
where:
Base-Base interactions energy: -323.621
where: short stacking energy: -123.337
Base-Backbone interact. energy: -2.094
local terms energy: -141.163372
where:
bonds (distance) C4'-P energy: -22.859
bonds (distance) P-C4' energy: -32.715
flat angles C4'-P-C4' energy: -31.476
flat angles P-C4'-P energy: -17.973
tors. eta vs tors. theta energy: -36.140
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: 7, replica: 3
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -446.002353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.002353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.703050 (E_RNA)
where:
Base-Base interactions energy: -314.709
where: short stacking energy: -125.013
Base-Backbone interact. energy: -0.490
local terms energy: -131.504391
where:
bonds (distance) C4'-P energy: -22.686
bonds (distance) P-C4' energy: -21.014
flat angles C4'-P-C4' energy: -30.234
flat angles P-C4'-P energy: -20.980
tors. eta vs tors. theta energy: -36.590
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: 8, replica: 1
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -427.708261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.708261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.022221 (E_RNA)
where:
Base-Base interactions energy: -305.967
where: short stacking energy: -129.466
Base-Backbone interact. energy: -0.631
local terms energy: -121.423821
where:
bonds (distance) C4'-P energy: -24.250
bonds (distance) P-C4' energy: -19.354
flat angles C4'-P-C4' energy: -28.969
flat angles P-C4'-P energy: -13.304
tors. eta vs tors. theta energy: -35.546
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: 9, replica: 4
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -406.086733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.086733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.905287 (E_RNA)
where:
Base-Base interactions energy: -272.272
where: short stacking energy: -95.156
Base-Backbone interact. energy: -1.726
local terms energy: -132.907332
where:
bonds (distance) C4'-P energy: -29.944
bonds (distance) P-C4' energy: -31.468
flat angles C4'-P-C4' energy: -28.805
flat angles P-C4'-P energy: -16.373
tors. eta vs tors. theta energy: -26.318
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: 9
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -405.574025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.574025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.905000 (E_RNA)
where:
Base-Base interactions energy: -271.913
where: short stacking energy: -103.824
Base-Backbone interact. energy: -0.392
local terms energy: -134.599870
where:
bonds (distance) C4'-P energy: -32.736
bonds (distance) P-C4' energy: -32.158
flat angles C4'-P-C4' energy: -30.139
flat angles P-C4'-P energy: -17.758
tors. eta vs tors. theta energy: -21.809
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: 1, replica: 7
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -556.101737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.101737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.393107 (E_RNA)
where:
Base-Base interactions energy: -390.829
where: short stacking energy: -151.423
Base-Backbone interact. energy: -0.832
local terms energy: -164.731660
where:
bonds (distance) C4'-P energy: -35.422
bonds (distance) P-C4' energy: -35.372
flat angles C4'-P-C4' energy: -32.997
flat angles P-C4'-P energy: -15.409
tors. eta vs tors. theta energy: -45.532
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -522.560771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.560771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.008879 (E_RNA)
where:
Base-Base interactions energy: -360.684
where: short stacking energy: -151.715
Base-Backbone interact. energy: -0.080
local terms energy: -162.244807
where:
bonds (distance) C4'-P energy: -26.687
bonds (distance) P-C4' energy: -34.225
flat angles C4'-P-C4' energy: -34.666
flat angles P-C4'-P energy: -25.092
tors. eta vs tors. theta energy: -41.575
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -511.594714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.594714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.236675 (E_RNA)
where:
Base-Base interactions energy: -353.202
where: short stacking energy: -154.572
Base-Backbone interact. energy: -0.331
local terms energy: -158.703664
where:
bonds (distance) C4'-P energy: -34.141
bonds (distance) P-C4' energy: -24.451
flat angles C4'-P-C4' energy: -30.961
flat angles P-C4'-P energy: -23.796
tors. eta vs tors. theta energy: -45.355
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -512.754007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.754007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.036650 (E_RNA)
where:
Base-Base interactions energy: -352.370
where: short stacking energy: -146.066
Base-Backbone interact. energy: -1.933
local terms energy: -160.734356
where:
bonds (distance) C4'-P energy: -30.551
bonds (distance) P-C4' energy: -32.267
flat angles C4'-P-C4' energy: -33.707
flat angles P-C4'-P energy: -25.116
tors. eta vs tors. theta energy: -39.093
Dist. restrs. and SS energy: 2.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -476.151569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.151569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.033255 (E_RNA)
where:
Base-Base interactions energy: -327.002
where: short stacking energy: -118.950
Base-Backbone interact. energy: -2.188
local terms energy: -147.842543
where:
bonds (distance) C4'-P energy: -29.498
bonds (distance) P-C4' energy: -28.452
flat angles C4'-P-C4' energy: -29.489
flat angles P-C4'-P energy: -22.155
tors. eta vs tors. theta energy: -38.248
Dist. restrs. and SS energy: 0.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -454.660050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.660050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.068360 (E_RNA)
where:
Base-Base interactions energy: -311.833
where: short stacking energy: -120.231
Base-Backbone interact. energy: 0.175
local terms energy: -143.410663
where:
bonds (distance) C4'-P energy: -20.353
bonds (distance) P-C4' energy: -31.129
flat angles C4'-P-C4' energy: -38.001
flat angles P-C4'-P energy: -16.413
tors. eta vs tors. theta energy: -37.515
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -433.838065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.838065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.366631 (E_RNA)
where:
Base-Base interactions energy: -302.681
where: short stacking energy: -113.870
Base-Backbone interact. energy: 0.047
local terms energy: -131.733062
where:
bonds (distance) C4'-P energy: -28.455
bonds (distance) P-C4' energy: -34.668
flat angles C4'-P-C4' energy: -28.601
flat angles P-C4'-P energy: -18.056
tors. eta vs tors. theta energy: -21.953
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -442.572360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.572360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.977119 (E_RNA)
where:
Base-Base interactions energy: -301.825
where: short stacking energy: -113.491
Base-Backbone interact. energy: -1.045
local terms energy: -140.107112
where:
bonds (distance) C4'-P energy: -26.477
bonds (distance) P-C4' energy: -25.466
flat angles C4'-P-C4' energy: -31.668
flat angles P-C4'-P energy: -17.583
tors. eta vs tors. theta energy: -38.913
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: 9
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -423.196961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.196961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.596847 (E_RNA)
where:
Base-Base interactions energy: -281.413
where: short stacking energy: -104.349
Base-Backbone interact. energy: -1.037
local terms energy: -141.146227
where:
bonds (distance) C4'-P energy: -30.818
bonds (distance) P-C4' energy: -32.332
flat angles C4'-P-C4' energy: -26.670
flat angles P-C4'-P energy: -20.257
tors. eta vs tors. theta energy: -31.070
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: 10, replica: 4
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -395.951574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.951574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.793210 (E_RNA)
where:
Base-Base interactions energy: -272.496
where: short stacking energy: -100.197
Base-Backbone interact. energy: -1.223
local terms energy: -125.073515
where:
bonds (distance) C4'-P energy: -19.701
bonds (distance) P-C4' energy: -31.422
flat angles C4'-P-C4' energy: -28.237
flat angles P-C4'-P energy: -19.134
tors. eta vs tors. theta energy: -26.580
Dist. restrs. and SS energy: 2.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -552.292801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.292801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.734695 (E_RNA)
where:
Base-Base interactions energy: -383.250
where: short stacking energy: -147.375
Base-Backbone interact. energy: -1.057
local terms energy: -168.426992
where:
bonds (distance) C4'-P energy: -32.651
bonds (distance) P-C4' energy: -34.129
flat angles C4'-P-C4' energy: -37.392
flat angles P-C4'-P energy: -21.590
tors. eta vs tors. theta energy: -42.666
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -536.122379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.122379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.380016 (E_RNA)
where:
Base-Base interactions energy: -363.044
where: short stacking energy: -146.333
Base-Backbone interact. energy: -0.542
local terms energy: -173.794433
where:
bonds (distance) C4'-P energy: -29.601
bonds (distance) P-C4' energy: -37.004
flat angles C4'-P-C4' energy: -33.968
flat angles P-C4'-P energy: -26.353
tors. eta vs tors. theta energy: -46.868
Dist. restrs. and SS energy: 1.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -513.247657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.247657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.706147 (E_RNA)
where:
Base-Base interactions energy: -358.988
where: short stacking energy: -148.847
Base-Backbone interact. energy: 0.106
local terms energy: -154.824419
where:
bonds (distance) C4'-P energy: -28.742
bonds (distance) P-C4' energy: -32.464
flat angles C4'-P-C4' energy: -38.647
flat angles P-C4'-P energy: -13.359
tors. eta vs tors. theta energy: -41.612
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -503.774215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.774215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.684400 (E_RNA)
where:
Base-Base interactions energy: -347.601
where: short stacking energy: -135.693
Base-Backbone interact. energy: -1.880
local terms energy: -158.202609
where:
bonds (distance) C4'-P energy: -30.851
bonds (distance) P-C4' energy: -31.779
flat angles C4'-P-C4' energy: -36.478
flat angles P-C4'-P energy: -18.844
tors. eta vs tors. theta energy: -40.251
Dist. restrs. and SS energy: 3.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -466.139973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.139973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.466757 (E_RNA)
where:
Base-Base interactions energy: -309.517
where: short stacking energy: -122.044
Base-Backbone interact. energy: 1.390
local terms energy: -158.339705
where:
bonds (distance) C4'-P energy: -34.032
bonds (distance) P-C4' energy: -31.743
flat angles C4'-P-C4' energy: -33.777
flat angles P-C4'-P energy: -27.748
tors. eta vs tors. theta energy: -31.040
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -447.039668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.039668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.136025 (E_RNA)
where:
Base-Base interactions energy: -301.987
where: short stacking energy: -132.714
Base-Backbone interact. energy: -0.432
local terms energy: -145.716771
where:
bonds (distance) C4'-P energy: -23.846
bonds (distance) P-C4' energy: -32.092
flat angles C4'-P-C4' energy: -37.432
flat angles P-C4'-P energy: -17.248
tors. eta vs tors. theta energy: -35.099
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: 1
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -426.795957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.795957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.606491 (E_RNA)
where:
Base-Base interactions energy: -297.005
where: short stacking energy: -110.563
Base-Backbone interact. energy: 1.731
local terms energy: -135.332576
where:
bonds (distance) C4'-P energy: -30.250
bonds (distance) P-C4' energy: -28.778
flat angles C4'-P-C4' energy: -31.949
flat angles P-C4'-P energy: -17.519
tors. eta vs tors. theta energy: -26.837
Dist. restrs. and SS energy: 3.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -422.889768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.889768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.110743 (E_RNA)
where:
Base-Base interactions energy: -288.827
where: short stacking energy: -114.221
Base-Backbone interact. energy: -0.801
local terms energy: -133.483153
where:
bonds (distance) C4'-P energy: -23.548
bonds (distance) P-C4' energy: -34.629
flat angles C4'-P-C4' energy: -26.891
flat angles P-C4'-P energy: -19.039
tors. eta vs tors. theta energy: -29.376
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -408.760131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.760131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.906432 (E_RNA)
where:
Base-Base interactions energy: -277.533
where: short stacking energy: -121.544
Base-Backbone interact. energy: -0.143
local terms energy: -131.230060
where:
bonds (distance) C4'-P energy: -30.529
bonds (distance) P-C4' energy: -23.947
flat angles C4'-P-C4' energy: -25.243
flat angles P-C4'-P energy: -18.058
tors. eta vs tors. theta energy: -33.453
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: 10, replica: 4
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -407.443070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.443070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.413165 (E_RNA)
where:
Base-Base interactions energy: -290.955
where: short stacking energy: -111.876
Base-Backbone interact. energy: -0.567
local terms energy: -116.890915
where:
bonds (distance) C4'-P energy: -23.371
bonds (distance) P-C4' energy: -31.365
flat angles C4'-P-C4' energy: -23.558
flat angles P-C4'-P energy: -11.208
tors. eta vs tors. theta energy: -27.389
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: 7
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -560.155410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.155410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.598914 (E_RNA)
where:
Base-Base interactions energy: -391.390
where: short stacking energy: -151.180
Base-Backbone interact. energy: 0.812
local terms energy: -170.020606
where:
bonds (distance) C4'-P energy: -32.560
bonds (distance) P-C4' energy: -33.133
flat angles C4'-P-C4' energy: -38.680
flat angles P-C4'-P energy: -27.051
tors. eta vs tors. theta energy: -38.597
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: 6
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -523.863701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.863701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.929941 (E_RNA)
where:
Base-Base interactions energy: -369.291
where: short stacking energy: -160.487
Base-Backbone interact. energy: -0.401
local terms energy: -155.238048
where:
bonds (distance) C4'-P energy: -23.531
bonds (distance) P-C4' energy: -29.686
flat angles C4'-P-C4' energy: -36.672
flat angles P-C4'-P energy: -18.009
tors. eta vs tors. theta energy: -47.341
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -512.433306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.433306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.645624 (E_RNA)
where:
Base-Base interactions energy: -350.495
where: short stacking energy: -145.210
Base-Backbone interact. energy: 0.144
local terms energy: -162.294316
where:
bonds (distance) C4'-P energy: -30.474
bonds (distance) P-C4' energy: -31.908
flat angles C4'-P-C4' energy: -34.393
flat angles P-C4'-P energy: -25.636
tors. eta vs tors. theta energy: -39.883
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: 2
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -496.049336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.049336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.247572 (E_RNA)
where:
Base-Base interactions energy: -329.494
where: short stacking energy: -137.608
Base-Backbone interact. energy: -2.271
local terms energy: -167.482436
where:
bonds (distance) C4'-P energy: -33.361
bonds (distance) P-C4' energy: -37.692
flat angles C4'-P-C4' energy: -35.560
flat angles P-C4'-P energy: -24.887
tors. eta vs tors. theta energy: -35.982
Dist. restrs. and SS energy: 3.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -461.240583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.240583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.543654 (E_RNA)
where:
Base-Base interactions energy: -310.040
where: short stacking energy: -122.183
Base-Backbone interact. energy: -0.869
local terms energy: -150.634792
where:
bonds (distance) C4'-P energy: -25.421
bonds (distance) P-C4' energy: -32.493
flat angles C4'-P-C4' energy: -31.325
flat angles P-C4'-P energy: -23.356
tors. eta vs tors. theta energy: -38.040
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: 10
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -460.694770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.694770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.905986 (E_RNA)
where:
Base-Base interactions energy: -319.241
where: short stacking energy: -112.873
Base-Backbone interact. energy: -0.616
local terms energy: -142.048985
where:
bonds (distance) C4'-P energy: -26.344
bonds (distance) P-C4' energy: -29.411
flat angles C4'-P-C4' energy: -37.846
flat angles P-C4'-P energy: -16.997
tors. eta vs tors. theta energy: -31.450
Dist. restrs. and SS energy: 1.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -441.299007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.299007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.238893 (E_RNA)
where:
Base-Base interactions energy: -295.959
where: short stacking energy: -112.651
Base-Backbone interact. energy: -1.190
local terms energy: -145.089455
where:
bonds (distance) C4'-P energy: -26.940
bonds (distance) P-C4' energy: -30.261
flat angles C4'-P-C4' energy: -33.735
flat angles P-C4'-P energy: -26.047
tors. eta vs tors. theta energy: -28.108
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: 8, replica: 1
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -419.551447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.551447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.135404 (E_RNA)
where:
Base-Base interactions energy: -289.767
where: short stacking energy: -119.956
Base-Backbone interact. energy: 1.796
local terms energy: -132.164086
where:
bonds (distance) C4'-P energy: -26.299
bonds (distance) P-C4' energy: -29.349
flat angles C4'-P-C4' energy: -24.936
flat angles P-C4'-P energy: -23.422
tors. eta vs tors. theta energy: -28.158
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -415.295671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.295671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.017662 (E_RNA)
where:
Base-Base interactions energy: -282.558
where: short stacking energy: -111.055
Base-Backbone interact. energy: 1.017
local terms energy: -134.476496
where:
bonds (distance) C4'-P energy: -29.984
bonds (distance) P-C4' energy: -33.611
flat angles C4'-P-C4' energy: -25.702
flat angles P-C4'-P energy: -20.767
tors. eta vs tors. theta energy: -24.412
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -414.060133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.060133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.363315 (E_RNA)
where:
Base-Base interactions energy: -287.446
where: short stacking energy: -104.776
Base-Backbone interact. energy: 1.708
local terms energy: -128.625181
where:
bonds (distance) C4'-P energy: -27.699
bonds (distance) P-C4' energy: -29.574
flat angles C4'-P-C4' energy: -23.241
flat angles P-C4'-P energy: -19.860
tors. eta vs tors. theta energy: -28.250
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: 1, replica: 7
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -562.153174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.153174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.801918 (E_RNA)
where:
Base-Base interactions energy: -389.240
where: short stacking energy: -159.291
Base-Backbone interact. energy: -1.828
local terms energy: -171.734673
where:
bonds (distance) C4'-P energy: -36.300
bonds (distance) P-C4' energy: -33.490
flat angles C4'-P-C4' energy: -37.218
flat angles P-C4'-P energy: -21.380
tors. eta vs tors. theta energy: -43.347
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: 8
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -533.642129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.642129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.027685 (E_RNA)
where:
Base-Base interactions energy: -358.349
where: short stacking energy: -147.918
Base-Backbone interact. energy: 0.101
local terms energy: -175.780484
where:
bonds (distance) C4'-P energy: -37.067
bonds (distance) P-C4' energy: -31.703
flat angles C4'-P-C4' energy: -38.327
flat angles P-C4'-P energy: -24.695
tors. eta vs tors. theta energy: -43.987
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: 435
Temperature: 1.000000
Total energy: -521.269134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.269134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.749620 (E_RNA)
where:
Base-Base interactions energy: -363.087
where: short stacking energy: -137.956
Base-Backbone interact. energy: -0.312
local terms energy: -159.350852
where:
bonds (distance) C4'-P energy: -30.067
bonds (distance) P-C4' energy: -31.632
flat angles C4'-P-C4' energy: -33.796
flat angles P-C4'-P energy: -20.659
tors. eta vs tors. theta energy: -43.197
Dist. restrs. and SS energy: 1.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -505.299415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.299415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.852652 (E_RNA)
where:
Base-Base interactions energy: -336.605
where: short stacking energy: -126.529
Base-Backbone interact. energy: -1.346
local terms energy: -167.901560
where:
bonds (distance) C4'-P energy: -31.134
bonds (distance) P-C4' energy: -33.520
flat angles C4'-P-C4' energy: -40.706
flat angles P-C4'-P energy: -23.732
tors. eta vs tors. theta energy: -38.810
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -464.067639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.067639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.614540 (E_RNA)
where:
Base-Base interactions energy: -328.364
where: short stacking energy: -131.370
Base-Backbone interact. energy: -2.082
local terms energy: -134.168377
where:
bonds (distance) C4'-P energy: -25.251
bonds (distance) P-C4' energy: -21.241
flat angles C4'-P-C4' energy: -32.516
flat angles P-C4'-P energy: -19.795
tors. eta vs tors. theta energy: -35.365
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: 9
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -458.735487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.735487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.056257 (E_RNA)
where:
Base-Base interactions energy: -317.228
where: short stacking energy: -125.913
Base-Backbone interact. energy: -1.113
local terms energy: -140.715101
where:
bonds (distance) C4'-P energy: -27.198
bonds (distance) P-C4' energy: -34.420
flat angles C4'-P-C4' energy: -33.758
flat angles P-C4'-P energy: -15.987
tors. eta vs tors. theta energy: -29.351
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -443.058246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.058246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.344899 (E_RNA)
where:
Base-Base interactions energy: -310.419
where: short stacking energy: -119.161
Base-Backbone interact. energy: -1.246
local terms energy: -132.679887
where:
bonds (distance) C4'-P energy: -28.909
bonds (distance) P-C4' energy: -19.798
flat angles C4'-P-C4' energy: -28.822
flat angles P-C4'-P energy: -22.290
tors. eta vs tors. theta energy: -32.861
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: 4
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -446.739227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.739227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.094635 (E_RNA)
where:
Base-Base interactions energy: -303.709
where: short stacking energy: -120.665
Base-Backbone interact. energy: -1.403
local terms energy: -141.982818
where:
bonds (distance) C4'-P energy: -22.845
bonds (distance) P-C4' energy: -30.510
flat angles C4'-P-C4' energy: -32.458
flat angles P-C4'-P energy: -23.134
tors. eta vs tors. theta energy: -33.036
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: 9, replica: 1
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -414.273482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.273482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.895510 (E_RNA)
where:
Base-Base interactions energy: -283.578
where: short stacking energy: -105.899
Base-Backbone interact. energy: -1.028
local terms energy: -130.289452
where:
bonds (distance) C4'-P energy: -26.997
bonds (distance) P-C4' energy: -23.135
flat angles C4'-P-C4' energy: -27.444
flat angles P-C4'-P energy: -22.698
tors. eta vs tors. theta energy: -30.015
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: 10, replica: 3
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -406.514240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.514240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.997053 (E_RNA)
where:
Base-Base interactions energy: -277.699
where: short stacking energy: -113.806
Base-Backbone interact. energy: -0.477
local terms energy: -128.820834
where:
bonds (distance) C4'-P energy: -24.872
bonds (distance) P-C4' energy: -31.271
flat angles C4'-P-C4' energy: -34.372
flat angles P-C4'-P energy: -16.847
tors. eta vs tors. theta energy: -21.460
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: 7
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -550.224121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.224121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.440307 (E_RNA)
where:
Base-Base interactions energy: -386.208
where: short stacking energy: -142.892
Base-Backbone interact. energy: -0.514
local terms energy: -163.718221
where:
bonds (distance) C4'-P energy: -34.493
bonds (distance) P-C4' energy: -36.488
flat angles C4'-P-C4' energy: -32.763
flat angles P-C4'-P energy: -16.734
tors. eta vs tors. theta energy: -43.240
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -538.713294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.713294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.385544 (E_RNA)
where:
Base-Base interactions energy: -371.052
where: short stacking energy: -152.941
Base-Backbone interact. energy: -0.283
local terms energy: -168.050470
where:
bonds (distance) C4'-P energy: -34.369
bonds (distance) P-C4' energy: -31.686
flat angles C4'-P-C4' energy: -33.778
flat angles P-C4'-P energy: -24.722
tors. eta vs tors. theta energy: -43.495
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: 3, replica: 2
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -525.028772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.028772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.603912 (E_RNA)
where:
Base-Base interactions energy: -361.064
where: short stacking energy: -147.942
Base-Backbone interact. energy: -0.200
local terms energy: -164.339901
where:
bonds (distance) C4'-P energy: -31.744
bonds (distance) P-C4' energy: -37.008
flat angles C4'-P-C4' energy: -36.562
flat angles P-C4'-P energy: -14.958
tors. eta vs tors. theta energy: -44.068
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: 6
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -506.410680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.410680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.056027 (E_RNA)
where:
Base-Base interactions energy: -347.763
where: short stacking energy: -140.962
Base-Backbone interact. energy: -0.111
local terms energy: -159.182646
where:
bonds (distance) C4'-P energy: -29.623
bonds (distance) P-C4' energy: -35.645
flat angles C4'-P-C4' energy: -35.588
flat angles P-C4'-P energy: -23.282
tors. eta vs tors. theta energy: -35.045
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -468.706033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.706033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.214524 (E_RNA)
where:
Base-Base interactions energy: -327.688
where: short stacking energy: -124.132
Base-Backbone interact. energy: -3.108
local terms energy: -138.418459
where:
bonds (distance) C4'-P energy: -32.138
bonds (distance) P-C4' energy: -22.780
flat angles C4'-P-C4' energy: -30.141
flat angles P-C4'-P energy: -19.990
tors. eta vs tors. theta energy: -33.369
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: 9
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -450.808367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.808367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.453078 (E_RNA)
where:
Base-Base interactions energy: -311.200
where: short stacking energy: -120.235
Base-Backbone interact. energy: -1.586
local terms energy: -138.667499
where:
bonds (distance) C4'-P energy: -25.962
bonds (distance) P-C4' energy: -24.172
flat angles C4'-P-C4' energy: -32.446
flat angles P-C4'-P energy: -17.586
tors. eta vs tors. theta energy: -38.501
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: 10
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -433.286102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.286102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.290433 (E_RNA)
where:
Base-Base interactions energy: -298.365
where: short stacking energy: -115.162
Base-Backbone interact. energy: -0.422
local terms energy: -135.503574
where:
bonds (distance) C4'-P energy: -25.798
bonds (distance) P-C4' energy: -28.088
flat angles C4'-P-C4' energy: -40.761
flat angles P-C4'-P energy: -19.632
tors. eta vs tors. theta energy: -21.225
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: 4
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -429.610963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.610963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.402046 (E_RNA)
where:
Base-Base interactions energy: -294.364
where: short stacking energy: -119.321
Base-Backbone interact. energy: -0.297
local terms energy: -137.740789
where:
bonds (distance) C4'-P energy: -31.966
bonds (distance) P-C4' energy: -28.502
flat angles C4'-P-C4' energy: -26.320
flat angles P-C4'-P energy: -16.683
tors. eta vs tors. theta energy: -34.269
Dist. restrs. and SS energy: 2.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -410.987442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.987442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.174268 (E_RNA)
where:
Base-Base interactions energy: -293.630
where: short stacking energy: -112.490
Base-Backbone interact. energy: -0.920
local terms energy: -116.623842
where:
bonds (distance) C4'-P energy: -22.312
bonds (distance) P-C4' energy: -32.727
flat angles C4'-P-C4' energy: -25.049
flat angles P-C4'-P energy: -13.108
tors. eta vs tors. theta energy: -23.428
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: 10, replica: 1
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -402.554948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.554948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.466231 (E_RNA)
where:
Base-Base interactions energy: -284.331
where: short stacking energy: -97.794
Base-Backbone interact. energy: 1.115
local terms energy: -120.250095
where:
bonds (distance) C4'-P energy: -15.808
bonds (distance) P-C4' energy: -30.750
flat angles C4'-P-C4' energy: -35.467
flat angles P-C4'-P energy: -17.584
tors. eta vs tors. theta energy: -20.641
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: 7
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -555.529141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.529141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.630837 (E_RNA)
where:
Base-Base interactions energy: -390.727
where: short stacking energy: -160.723
Base-Backbone interact. energy: 2.800
local terms energy: -167.703712
where:
bonds (distance) C4'-P energy: -29.071
bonds (distance) P-C4' energy: -33.251
flat angles C4'-P-C4' energy: -33.494
flat angles P-C4'-P energy: -27.368
tors. eta vs tors. theta energy: -44.520
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -533.796324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.796324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.073101 (E_RNA)
where:
Base-Base interactions energy: -365.705
where: short stacking energy: -152.759
Base-Backbone interact. energy: 0.889
local terms energy: -169.257919
where:
bonds (distance) C4'-P energy: -28.541
bonds (distance) P-C4' energy: -36.798
flat angles C4'-P-C4' energy: -38.217
flat angles P-C4'-P energy: -24.686
tors. eta vs tors. theta energy: -41.016
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: 8
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -523.082869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.082869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.457511 (E_RNA)
where:
Base-Base interactions energy: -352.923
where: short stacking energy: -147.090
Base-Backbone interact. energy: -0.253
local terms energy: -170.281798
where:
bonds (distance) C4'-P energy: -34.918
bonds (distance) P-C4' energy: -34.082
flat angles C4'-P-C4' energy: -35.340
flat angles P-C4'-P energy: -23.200
tors. eta vs tors. theta energy: -42.741
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -473.175943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.175943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.587169 (E_RNA)
where:
Base-Base interactions energy: -321.212
where: short stacking energy: -123.024
Base-Backbone interact. energy: -0.366
local terms energy: -152.009464
where:
bonds (distance) C4'-P energy: -31.221
bonds (distance) P-C4' energy: -27.964
flat angles C4'-P-C4' energy: -34.511
flat angles P-C4'-P energy: -21.621
tors. eta vs tors. theta energy: -36.693
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: 6
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -496.158364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.158364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.801935 (E_RNA)
where:
Base-Base interactions energy: -339.277
where: short stacking energy: -134.985
Base-Backbone interact. energy: -0.919
local terms energy: -156.606082
where:
bonds (distance) C4'-P energy: -26.116
bonds (distance) P-C4' energy: -35.941
flat angles C4'-P-C4' energy: -35.687
flat angles P-C4'-P energy: -19.486
tors. eta vs tors. theta energy: -39.377
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -449.141557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.141557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.283601 (E_RNA)
where:
Base-Base interactions energy: -307.792
where: short stacking energy: -109.472
Base-Backbone interact. energy: -0.684
local terms energy: -141.807675
where:
bonds (distance) C4'-P energy: -27.264
bonds (distance) P-C4' energy: -28.825
flat angles C4'-P-C4' energy: -32.160
flat angles P-C4'-P energy: -22.987
tors. eta vs tors. theta energy: -30.572
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: 7, replica: 9
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -461.332893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.332893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.771563 (E_RNA)
where:
Base-Base interactions energy: -320.112
where: short stacking energy: -138.351
Base-Backbone interact. energy: -0.435
local terms energy: -141.224913
where:
bonds (distance) C4'-P energy: -25.375
bonds (distance) P-C4' energy: -31.524
flat angles C4'-P-C4' energy: -30.437
flat angles P-C4'-P energy: -19.845
tors. eta vs tors. theta energy: -34.044
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: 437
Temperature: 1.250000
Total energy: -426.688990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.688990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.262094 (E_RNA)
where:
Base-Base interactions energy: -284.777
where: short stacking energy: -123.119
Base-Backbone interact. energy: 0.998
local terms energy: -144.482956
where:
bonds (distance) C4'-P energy: -31.538
bonds (distance) P-C4' energy: -33.420
flat angles C4'-P-C4' energy: -32.350
flat angles P-C4'-P energy: -23.522
tors. eta vs tors. theta energy: -23.653
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: 9, replica: 4
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -423.504182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.504182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.745267 (E_RNA)
where:
Base-Base interactions energy: -302.441
where: short stacking energy: -115.734
Base-Backbone interact. energy: -1.744
local terms energy: -119.560257
where:
bonds (distance) C4'-P energy: -17.996
bonds (distance) P-C4' energy: -24.165
flat angles C4'-P-C4' energy: -28.972
flat angles P-C4'-P energy: -16.906
tors. eta vs tors. theta energy: -31.521
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: 10, replica: 1
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -412.321824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.321824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.018621 (E_RNA)
where:
Base-Base interactions energy: -287.730
where: short stacking energy: -109.955
Base-Backbone interact. energy: 0.214
local terms energy: -125.502255
where:
bonds (distance) C4'-P energy: -23.677
bonds (distance) P-C4' energy: -27.678
flat angles C4'-P-C4' energy: -29.664
flat angles P-C4'-P energy: -19.359
tors. eta vs tors. theta energy: -25.125
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -562.706199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.706199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.879329 (E_RNA)
where:
Base-Base interactions energy: -398.456
where: short stacking energy: -156.230
Base-Backbone interact. energy: -0.336
local terms energy: -164.087002
where:
bonds (distance) C4'-P energy: -34.157
bonds (distance) P-C4' energy: -32.853
flat angles C4'-P-C4' energy: -34.978
flat angles P-C4'-P energy: -18.358
tors. eta vs tors. theta energy: -43.741
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: 2
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -515.627008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.627008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.006732 (E_RNA)
where:
Base-Base interactions energy: -342.850
where: short stacking energy: -136.630
Base-Backbone interact. energy: 0.962
local terms energy: -174.119172
where:
bonds (distance) C4'-P energy: -32.418
bonds (distance) P-C4' energy: -34.330
flat angles C4'-P-C4' energy: -33.879
flat angles P-C4'-P energy: -28.000
tors. eta vs tors. theta energy: -45.492
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: 8
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -498.781131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.781131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.040201 (E_RNA)
where:
Base-Base interactions energy: -339.217
where: short stacking energy: -142.395
Base-Backbone interact. energy: -0.523
local terms energy: -159.300442
where:
bonds (distance) C4'-P energy: -28.668
bonds (distance) P-C4' energy: -28.993
flat angles C4'-P-C4' energy: -35.646
flat angles P-C4'-P energy: -24.694
tors. eta vs tors. theta energy: -41.299
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: 5
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -516.494539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.494539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.975188 (E_RNA)
where:
Base-Base interactions energy: -356.749
where: short stacking energy: -150.051
Base-Backbone interact. energy: -0.499
local terms energy: -159.727737
where:
bonds (distance) C4'-P energy: -30.592
bonds (distance) P-C4' energy: -33.562
flat angles C4'-P-C4' energy: -31.824
flat angles P-C4'-P energy: -19.478
tors. eta vs tors. theta energy: -44.273
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -490.496033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.496033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.382713 (E_RNA)
where:
Base-Base interactions energy: -341.640
where: short stacking energy: -134.144
Base-Backbone interact. energy: -0.797
local terms energy: -148.945731
where:
bonds (distance) C4'-P energy: -31.730
bonds (distance) P-C4' energy: -29.110
flat angles C4'-P-C4' energy: -31.844
flat angles P-C4'-P energy: -17.623
tors. eta vs tors. theta energy: -38.637
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: 438
Temperature: 1.150000
Total energy: -450.675191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.675191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.173408 (E_RNA)
where:
Base-Base interactions energy: -303.728
where: short stacking energy: -115.500
Base-Backbone interact. energy: -0.508
local terms energy: -146.937657
where:
bonds (distance) C4'-P energy: -37.035
bonds (distance) P-C4' energy: -29.548
flat angles C4'-P-C4' energy: -27.184
flat angles P-C4'-P energy: -19.585
tors. eta vs tors. theta energy: -33.586
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -451.961282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.961282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.639538 (E_RNA)
where:
Base-Base interactions energy: -305.989
where: short stacking energy: -119.125
Base-Backbone interact. energy: -1.358
local terms energy: -145.292288
where:
bonds (distance) C4'-P energy: -33.907
bonds (distance) P-C4' energy: -30.733
flat angles C4'-P-C4' energy: -32.104
flat angles P-C4'-P energy: -18.945
tors. eta vs tors. theta energy: -29.603
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: 9
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -459.560277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.560277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.638264 (E_RNA)
where:
Base-Base interactions energy: -322.222
where: short stacking energy: -125.664
Base-Backbone interact. energy: -1.204
local terms energy: -137.212788
where:
bonds (distance) C4'-P energy: -27.280
bonds (distance) P-C4' energy: -37.070
flat angles C4'-P-C4' energy: -35.504
flat angles P-C4'-P energy: -4.563
tors. eta vs tors. theta energy: -32.795
Dist. restrs. and SS energy: 1.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -418.859054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.859054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.291260 (E_RNA)
where:
Base-Base interactions energy: -287.946
where: short stacking energy: -109.507
Base-Backbone interact. energy: -0.981
local terms energy: -130.365109
where:
bonds (distance) C4'-P energy: -21.573
bonds (distance) P-C4' energy: -33.597
flat angles C4'-P-C4' energy: -27.918
flat angles P-C4'-P energy: -17.899
tors. eta vs tors. theta energy: -29.378
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -411.186373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.186373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.580089 (E_RNA)
where:
Base-Base interactions energy: -288.140
where: short stacking energy: -113.093
Base-Backbone interact. energy: -0.888
local terms energy: -122.552255
where:
bonds (distance) C4'-P energy: -33.210
bonds (distance) P-C4' energy: -23.427
flat angles C4'-P-C4' energy: -27.039
flat angles P-C4'-P energy: -12.580
tors. eta vs tors. theta energy: -26.296
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: 439
Temperature: 0.900000
Total energy: -539.150987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.150987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.404071 (E_RNA)
where:
Base-Base interactions energy: -358.989
where: short stacking energy: -143.550
Base-Backbone interact. energy: -1.566
local terms energy: -178.849086
where:
bonds (distance) C4'-P energy: -31.910
bonds (distance) P-C4' energy: -35.725
flat angles C4'-P-C4' energy: -38.052
flat angles P-C4'-P energy: -29.566
tors. eta vs tors. theta energy: -43.596
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: 439
Temperature: 0.950000
Total energy: -517.908795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.908795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.689649 (E_RNA)
where:
Base-Base interactions energy: -362.820
where: short stacking energy: -150.278
Base-Backbone interact. energy: -0.653
local terms energy: -155.216205
where:
bonds (distance) C4'-P energy: -27.797
bonds (distance) P-C4' energy: -24.630
flat angles C4'-P-C4' energy: -39.191
flat angles P-C4'-P energy: -27.696
tors. eta vs tors. theta energy: -35.902
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: 3, replica: 8
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -524.973796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.973796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.641184 (E_RNA)
where:
Base-Base interactions energy: -364.255
where: short stacking energy: -154.856
Base-Backbone interact. energy: -0.454
local terms energy: -160.932643
where:
bonds (distance) C4'-P energy: -33.121
bonds (distance) P-C4' energy: -30.742
flat angles C4'-P-C4' energy: -38.282
flat angles P-C4'-P energy: -16.692
tors. eta vs tors. theta energy: -42.094
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: 4, replica: 6
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -495.934031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.934031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.260787 (E_RNA)
where:
Base-Base interactions energy: -349.088
where: short stacking energy: -135.605
Base-Backbone interact. energy: -0.625
local terms energy: -146.548161
where:
bonds (distance) C4'-P energy: -30.622
bonds (distance) P-C4' energy: -28.865
flat angles C4'-P-C4' energy: -35.788
flat angles P-C4'-P energy: -17.446
tors. eta vs tors. theta energy: -33.826
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -476.640787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.640787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.220721 (E_RNA)
where:
Base-Base interactions energy: -315.277
where: short stacking energy: -136.566
Base-Backbone interact. energy: -0.419
local terms energy: -161.524331
where:
bonds (distance) C4'-P energy: -26.044
bonds (distance) P-C4' energy: -34.949
flat angles C4'-P-C4' energy: -38.064
flat angles P-C4'-P energy: -21.782
tors. eta vs tors. theta energy: -40.685
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: 6, replica: 3
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -471.682957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.682957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.205086 (E_RNA)
where:
Base-Base interactions energy: -342.863
where: short stacking energy: -135.496
Base-Backbone interact. energy: 0.958
local terms energy: -130.300766
where:
bonds (distance) C4'-P energy: -15.796
bonds (distance) P-C4' energy: -30.754
flat angles C4'-P-C4' energy: -33.274
flat angles P-C4'-P energy: -15.785
tors. eta vs tors. theta energy: -34.692
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: 10
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -454.220827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.220827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.780543 (E_RNA)
where:
Base-Base interactions energy: -308.814
where: short stacking energy: -133.072
Base-Backbone interact. energy: -0.962
local terms energy: -145.004050
where:
bonds (distance) C4'-P energy: -29.532
bonds (distance) P-C4' energy: -32.558
flat angles C4'-P-C4' energy: -35.671
flat angles P-C4'-P energy: -21.761
tors. eta vs tors. theta energy: -25.483
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: 4
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -416.386856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.386856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.709994 (E_RNA)
where:
Base-Base interactions energy: -282.618
where: short stacking energy: -102.918
Base-Backbone interact. energy: -1.507
local terms energy: -132.585360
where:
bonds (distance) C4'-P energy: -22.106
bonds (distance) P-C4' energy: -37.024
flat angles C4'-P-C4' energy: -27.639
flat angles P-C4'-P energy: -22.078
tors. eta vs tors. theta energy: -23.737
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -425.700135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.700135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.337816 (E_RNA)
where:
Base-Base interactions energy: -301.074
where: short stacking energy: -113.155
Base-Backbone interact. energy: -0.351
local terms energy: -124.912788
where:
bonds (distance) C4'-P energy: -18.488
bonds (distance) P-C4' energy: -28.345
flat angles C4'-P-C4' energy: -24.911
flat angles P-C4'-P energy: -21.288
tors. eta vs tors. theta energy: -31.880
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: 1
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -405.940543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.940543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.380833 (E_RNA)
where:
Base-Base interactions energy: -292.071
where: short stacking energy: -112.327
Base-Backbone interact. energy: -0.476
local terms energy: -113.833251
where:
bonds (distance) C4'-P energy: -28.854
bonds (distance) P-C4' energy: -28.831
flat angles C4'-P-C4' energy: -18.459
flat angles P-C4'-P energy: -18.202
tors. eta vs tors. theta energy: -19.487
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -547.327397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.327397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.645650 (E_RNA)
where:
Base-Base interactions energy: -373.362
where: short stacking energy: -150.019
Base-Backbone interact. energy: -1.721
local terms energy: -172.562415
where:
bonds (distance) C4'-P energy: -34.899
bonds (distance) P-C4' energy: -32.406
flat angles C4'-P-C4' energy: -36.975
flat angles P-C4'-P energy: -25.361
tors. eta vs tors. theta energy: -42.921
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -512.970565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.970565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.296502 (E_RNA)
where:
Base-Base interactions energy: -356.709
where: short stacking energy: -147.225
Base-Backbone interact. energy: -0.319
local terms energy: -156.268413
where:
bonds (distance) C4'-P energy: -20.745
bonds (distance) P-C4' energy: -28.770
flat angles C4'-P-C4' energy: -35.674
flat angles P-C4'-P energy: -28.349
tors. eta vs tors. theta energy: -42.731
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -518.811292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.811292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.140996 (E_RNA)
where:
Base-Base interactions energy: -352.465
where: short stacking energy: -137.341
Base-Backbone interact. energy: -0.550
local terms energy: -166.125631
where:
bonds (distance) C4'-P energy: -33.867
bonds (distance) P-C4' energy: -30.768
flat angles C4'-P-C4' energy: -38.768
flat angles P-C4'-P energy: -19.503
tors. eta vs tors. theta energy: -43.218
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: 6
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -496.074337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.074337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.411961 (E_RNA)
where:
Base-Base interactions energy: -332.836
where: short stacking energy: -129.741
Base-Backbone interact. energy: -0.738
local terms energy: -162.838213
where:
bonds (distance) C4'-P energy: -29.682
bonds (distance) P-C4' energy: -33.506
flat angles C4'-P-C4' energy: -36.778
flat angles P-C4'-P energy: -25.916
tors. eta vs tors. theta energy: -36.956
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: 5, replica: 3
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -469.247619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.247619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.638186 (E_RNA)
where:
Base-Base interactions energy: -320.654
where: short stacking energy: -130.324
Base-Backbone interact. energy: -0.139
local terms energy: -148.844909
where:
bonds (distance) C4'-P energy: -26.029
bonds (distance) P-C4' energy: -32.920
flat angles C4'-P-C4' energy: -33.498
flat angles P-C4'-P energy: -16.794
tors. eta vs tors. theta energy: -39.604
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -448.595789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.595789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.609177 (E_RNA)
where:
Base-Base interactions energy: -307.235
where: short stacking energy: -133.244
Base-Backbone interact. energy: 0.331
local terms energy: -142.705728
where:
bonds (distance) C4'-P energy: -28.016
bonds (distance) P-C4' energy: -31.639
flat angles C4'-P-C4' energy: -28.769
flat angles P-C4'-P energy: -21.241
tors. eta vs tors. theta energy: -33.040
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -447.950772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.950772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.465754 (E_RNA)
where:
Base-Base interactions energy: -307.176
where: short stacking energy: -130.443
Base-Backbone interact. energy: -0.581
local terms energy: -140.708433
where:
bonds (distance) C4'-P energy: -23.845
bonds (distance) P-C4' energy: -26.920
flat angles C4'-P-C4' energy: -30.271
flat angles P-C4'-P energy: -19.788
tors. eta vs tors. theta energy: -39.884
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -437.719454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.719454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.082250 (E_RNA)
where:
Base-Base interactions energy: -299.701
where: short stacking energy: -116.367
Base-Backbone interact. energy: 0.554
local terms energy: -139.935545
where:
bonds (distance) C4'-P energy: -29.437
bonds (distance) P-C4' energy: -30.211
flat angles C4'-P-C4' energy: -28.453
flat angles P-C4'-P energy: -14.239
tors. eta vs tors. theta energy: -37.596
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: 9, replica: 9
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -427.542289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.542289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.932899 (E_RNA)
where:
Base-Base interactions energy: -301.563
where: short stacking energy: -110.652
Base-Backbone interact. energy: -0.393
local terms energy: -125.977032
where:
bonds (distance) C4'-P energy: -24.225
bonds (distance) P-C4' energy: -27.512
flat angles C4'-P-C4' energy: -27.108
flat angles P-C4'-P energy: -15.607
tors. eta vs tors. theta energy: -31.526
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: 10, replica: 1
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -400.034716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.034716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.040604 (E_RNA)
where:
Base-Base interactions energy: -278.369
where: short stacking energy: -103.529
Base-Backbone interact. energy: -1.172
local terms energy: -121.500495
where:
bonds (distance) C4'-P energy: -20.594
bonds (distance) P-C4' energy: -28.342
flat angles C4'-P-C4' energy: -35.857
flat angles P-C4'-P energy: -10.240
tors. eta vs tors. theta energy: -26.467
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -560.168024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.168024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.399936 (E_RNA)
where:
Base-Base interactions energy: -390.175
where: short stacking energy: -158.344
Base-Backbone interact. energy: 2.251
local terms energy: -172.475950
where:
bonds (distance) C4'-P energy: -33.830
bonds (distance) P-C4' energy: -39.376
flat angles C4'-P-C4' energy: -39.838
flat angles P-C4'-P energy: -15.247
tors. eta vs tors. theta energy: -44.184
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: 2
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -526.227457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.227457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.887612 (E_RNA)
where:
Base-Base interactions energy: -367.836
where: short stacking energy: -154.645
Base-Backbone interact. energy: 1.614
local terms energy: -160.665293
where:
bonds (distance) C4'-P energy: -25.240
bonds (distance) P-C4' energy: -33.506
flat angles C4'-P-C4' energy: -35.875
flat angles P-C4'-P energy: -24.836
tors. eta vs tors. theta energy: -41.208
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: 8
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -536.563392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.563392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.069630 (E_RNA)
where:
Base-Base interactions energy: -367.404
where: short stacking energy: -146.617
Base-Backbone interact. energy: -0.577
local terms energy: -169.089163
where:
bonds (distance) C4'-P energy: -35.452
bonds (distance) P-C4' energy: -36.189
flat angles C4'-P-C4' energy: -37.568
flat angles P-C4'-P energy: -18.149
tors. eta vs tors. theta energy: -41.730
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: 4, replica: 6
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -497.891342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.891342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.921534 (E_RNA)
where:
Base-Base interactions energy: -344.146
where: short stacking energy: -142.012
Base-Backbone interact. energy: -0.905
local terms energy: -153.870527
where:
bonds (distance) C4'-P energy: -29.679
bonds (distance) P-C4' energy: -21.563
flat angles C4'-P-C4' energy: -38.242
flat angles P-C4'-P energy: -20.858
tors. eta vs tors. theta energy: -43.529
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: 3
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -478.586770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.586770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.840624 (E_RNA)
where:
Base-Base interactions energy: -333.938
where: short stacking energy: -129.185
Base-Backbone interact. energy: -1.243
local terms energy: -143.660077
where:
bonds (distance) C4'-P energy: -29.792
bonds (distance) P-C4' energy: -21.645
flat angles C4'-P-C4' energy: -35.751
flat angles P-C4'-P energy: -20.392
tors. eta vs tors. theta energy: -36.080
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -483.197514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.197514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.009609 (E_RNA)
where:
Base-Base interactions energy: -328.288
where: short stacking energy: -121.586
Base-Backbone interact. energy: -1.254
local terms energy: -155.467921
where:
bonds (distance) C4'-P energy: -31.361
bonds (distance) P-C4' energy: -28.701
flat angles C4'-P-C4' energy: -39.832
flat angles P-C4'-P energy: -21.058
tors. eta vs tors. theta energy: -34.515
Dist. restrs. and SS energy: 1.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -441.437833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.437833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.954916 (E_RNA)
where:
Base-Base interactions energy: -308.595
where: short stacking energy: -109.358
Base-Backbone interact. energy: 0.696
local terms energy: -134.056502
where:
bonds (distance) C4'-P energy: -22.854
bonds (distance) P-C4' energy: -29.271
flat angles C4'-P-C4' energy: -31.249
flat angles P-C4'-P energy: -22.907
tors. eta vs tors. theta energy: -27.776
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: 8, replica: 9
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -435.931611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.931611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.502990 (E_RNA)
where:
Base-Base interactions energy: -299.721
where: short stacking energy: -115.487
Base-Backbone interact. energy: 1.297
local terms energy: -138.079165
where:
bonds (distance) C4'-P energy: -27.624
bonds (distance) P-C4' energy: -33.773
flat angles C4'-P-C4' energy: -27.833
flat angles P-C4'-P energy: -17.915
tors. eta vs tors. theta energy: -30.933
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: 10
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -430.184740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.184740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.531280 (E_RNA)
where:
Base-Base interactions energy: -301.184
where: short stacking energy: -112.680
Base-Backbone interact. energy: -0.591
local terms energy: -128.755905
where:
bonds (distance) C4'-P energy: -23.977
bonds (distance) P-C4' energy: -25.951
flat angles C4'-P-C4' energy: -22.560
flat angles P-C4'-P energy: -24.358
tors. eta vs tors. theta energy: -31.909
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: 1
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -400.564909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.564909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.939447 (E_RNA)
where:
Base-Base interactions energy: -270.603
where: short stacking energy: -96.306
Base-Backbone interact. energy: -0.498
local terms energy: -129.838386
where:
bonds (distance) C4'-P energy: -34.322
bonds (distance) P-C4' energy: -27.377
flat angles C4'-P-C4' energy: -30.833
flat angles P-C4'-P energy: -14.250
tors. eta vs tors. theta energy: -23.057
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: 7
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -553.077435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.077435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.480546 (E_RNA)
where:
Base-Base interactions energy: -388.020
where: short stacking energy: -151.897
Base-Backbone interact. energy: -0.185
local terms energy: -165.276351
where:
bonds (distance) C4'-P energy: -33.171
bonds (distance) P-C4' energy: -36.276
flat angles C4'-P-C4' energy: -31.141
flat angles P-C4'-P energy: -20.846
tors. eta vs tors. theta energy: -43.842
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: 2
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -526.204373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.204373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.451304 (E_RNA)
where:
Base-Base interactions energy: -373.555
where: short stacking energy: -148.056
Base-Backbone interact. energy: -0.421
local terms energy: -152.474823
where:
bonds (distance) C4'-P energy: -24.861
bonds (distance) P-C4' energy: -31.456
flat angles C4'-P-C4' energy: -34.262
flat angles P-C4'-P energy: -21.581
tors. eta vs tors. theta energy: -40.315
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -516.386502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.386502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.304026 (E_RNA)
where:
Base-Base interactions energy: -351.392
where: short stacking energy: -144.642
Base-Backbone interact. energy: 0.491
local terms energy: -166.403464
where:
bonds (distance) C4'-P energy: -32.994
bonds (distance) P-C4' energy: -29.838
flat angles C4'-P-C4' energy: -38.136
flat angles P-C4'-P energy: -21.847
tors. eta vs tors. theta energy: -43.589
Dist. restrs. and SS energy: 0.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -500.508056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.508056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.967103 (E_RNA)
where:
Base-Base interactions energy: -351.689
where: short stacking energy: -141.810
Base-Backbone interact. energy: 1.486
local terms energy: -150.764469
where:
bonds (distance) C4'-P energy: -30.782
bonds (distance) P-C4' energy: -29.594
flat angles C4'-P-C4' energy: -35.598
flat angles P-C4'-P energy: -16.585
tors. eta vs tors. theta energy: -38.206
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: 3
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -487.266134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.266134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.770310 (E_RNA)
where:
Base-Base interactions energy: -351.072
where: short stacking energy: -130.275
Base-Backbone interact. energy: -1.088
local terms energy: -135.610625
where:
bonds (distance) C4'-P energy: -27.238
bonds (distance) P-C4' energy: -25.202
flat angles C4'-P-C4' energy: -29.701
flat angles P-C4'-P energy: -22.277
tors. eta vs tors. theta energy: -31.194
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: 4
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -481.357254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.357254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.739247 (E_RNA)
where:
Base-Base interactions energy: -330.502
where: short stacking energy: -133.629
Base-Backbone interact. energy: -0.673
local terms energy: -150.563605
where:
bonds (distance) C4'-P energy: -28.560
bonds (distance) P-C4' energy: -33.141
flat angles C4'-P-C4' energy: -29.759
flat angles P-C4'-P energy: -16.590
tors. eta vs tors. theta energy: -42.513
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: 7, replica: 9
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -446.111256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.111256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.419305 (E_RNA)
where:
Base-Base interactions energy: -304.083
where: short stacking energy: -112.404
Base-Backbone interact. energy: -0.646
local terms energy: -142.690651
where:
bonds (distance) C4'-P energy: -30.184
bonds (distance) P-C4' energy: -29.923
flat angles C4'-P-C4' energy: -31.789
flat angles P-C4'-P energy: -23.398
tors. eta vs tors. theta energy: -27.397
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: 8, replica: 5
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -430.251284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.251284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.904903 (E_RNA)
where:
Base-Base interactions energy: -304.589
where: short stacking energy: -116.419
Base-Backbone interact. energy: -0.655
local terms energy: -125.660569
where:
bonds (distance) C4'-P energy: -29.009
bonds (distance) P-C4' energy: -27.812
flat angles C4'-P-C4' energy: -26.713
flat angles P-C4'-P energy: -11.610
tors. eta vs tors. theta energy: -30.516
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: 1
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -415.084606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.084606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.885675 (E_RNA)
where:
Base-Base interactions energy: -285.874
where: short stacking energy: -112.075
Base-Backbone interact. energy: -0.346
local terms energy: -129.665555
where:
bonds (distance) C4'-P energy: -29.823
bonds (distance) P-C4' energy: -29.890
flat angles C4'-P-C4' energy: -29.750
flat angles P-C4'-P energy: -15.079
tors. eta vs tors. theta energy: -25.124
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: 10, replica: 10
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -436.807176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.807176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.206463 (E_RNA)
where:
Base-Base interactions energy: -319.894
where: short stacking energy: -108.144
Base-Backbone interact. energy: -0.460
local terms energy: -116.852260
where:
bonds (distance) C4'-P energy: -23.188
bonds (distance) P-C4' energy: -18.866
flat angles C4'-P-C4' energy: -29.946
flat angles P-C4'-P energy: -11.339
tors. eta vs tors. theta energy: -33.512
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -527.979175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.979175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.341818 (E_RNA)
where:
Base-Base interactions energy: -367.923
where: short stacking energy: -148.572
Base-Backbone interact. energy: -0.783
local terms energy: -159.635658
where:
bonds (distance) C4'-P energy: -31.784
bonds (distance) P-C4' energy: -30.140
flat angles C4'-P-C4' energy: -32.589
flat angles P-C4'-P energy: -27.580
tors. eta vs tors. theta energy: -37.543
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: 2
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -533.815000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.815000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.189553 (E_RNA)
where:
Base-Base interactions energy: -357.704
where: short stacking energy: -154.473
Base-Backbone interact. energy: -1.208
local terms energy: -175.276925
where:
bonds (distance) C4'-P energy: -34.749
bonds (distance) P-C4' energy: -32.929
flat angles C4'-P-C4' energy: -37.356
flat angles P-C4'-P energy: -26.109
tors. eta vs tors. theta energy: -44.134
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: 8
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -521.489532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.489532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.064342 (E_RNA)
where:
Base-Base interactions energy: -358.716
where: short stacking energy: -137.312
Base-Backbone interact. energy: -0.541
local terms energy: -162.807238
where:
bonds (distance) C4'-P energy: -35.118
bonds (distance) P-C4' energy: -29.277
flat angles C4'-P-C4' energy: -32.252
flat angles P-C4'-P energy: -24.688
tors. eta vs tors. theta energy: -41.472
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -489.673138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.673138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.075045 (E_RNA)
where:
Base-Base interactions energy: -336.566
where: short stacking energy: -147.808
Base-Backbone interact. energy: -0.345
local terms energy: -153.163201
where:
bonds (distance) C4'-P energy: -32.801
bonds (distance) P-C4' energy: -30.362
flat angles C4'-P-C4' energy: -36.001
flat angles P-C4'-P energy: -16.315
tors. eta vs tors. theta energy: -37.684
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -508.534662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.534662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.874994 (E_RNA)
where:
Base-Base interactions energy: -347.861
where: short stacking energy: -150.922
Base-Backbone interact. energy: -1.376
local terms energy: -159.638126
where:
bonds (distance) C4'-P energy: -32.851
bonds (distance) P-C4' energy: -31.811
flat angles C4'-P-C4' energy: -33.954
flat angles P-C4'-P energy: -16.030
tors. eta vs tors. theta energy: -44.993
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -461.484412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.484412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.808588 (E_RNA)
where:
Base-Base interactions energy: -322.357
where: short stacking energy: -116.802
Base-Backbone interact. energy: -1.330
local terms energy: -138.122451
where:
bonds (distance) C4'-P energy: -36.058
bonds (distance) P-C4' energy: -28.098
flat angles C4'-P-C4' energy: -28.884
flat angles P-C4'-P energy: -17.645
tors. eta vs tors. theta energy: -27.438
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: 9
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -464.706814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.706814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.038982 (E_RNA)
where:
Base-Base interactions energy: -336.086
where: short stacking energy: -131.643
Base-Backbone interact. energy: -0.557
local terms energy: -129.396177
where:
bonds (distance) C4'-P energy: -26.109
bonds (distance) P-C4' energy: -26.132
flat angles C4'-P-C4' energy: -27.167
flat angles P-C4'-P energy: -15.930
tors. eta vs tors. theta energy: -34.058
Dist. restrs. and SS energy: 1.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -437.706769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.706769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.168449 (E_RNA)
where:
Base-Base interactions energy: -303.539
where: short stacking energy: -129.124
Base-Backbone interact. energy: -0.235
local terms energy: -134.394694
where:
bonds (distance) C4'-P energy: -30.079
bonds (distance) P-C4' energy: -26.479
flat angles C4'-P-C4' energy: -27.433
flat angles P-C4'-P energy: -16.583
tors. eta vs tors. theta energy: -33.820
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -420.347111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.347111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.718321 (E_RNA)
where:
Base-Base interactions energy: -296.269
where: short stacking energy: -120.356
Base-Backbone interact. energy: -2.239
local terms energy: -122.210043
where:
bonds (distance) C4'-P energy: -27.267
bonds (distance) P-C4' energy: -23.209
flat angles C4'-P-C4' energy: -25.933
flat angles P-C4'-P energy: -19.081
tors. eta vs tors. theta energy: -26.721
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: 10, replica: 10
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -412.109132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.109132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.657177 (E_RNA)
where:
Base-Base interactions energy: -284.233
where: short stacking energy: -100.385
Base-Backbone interact. energy: 0.707
local terms energy: -129.130901
where:
bonds (distance) C4'-P energy: -22.620
bonds (distance) P-C4' energy: -33.904
flat angles C4'-P-C4' energy: -27.034
flat angles P-C4'-P energy: -11.233
tors. eta vs tors. theta energy: -34.339
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: 2
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -541.954532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.954532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.319602 (E_RNA)
where:
Base-Base interactions energy: -360.840
where: short stacking energy: -144.778
Base-Backbone interact. energy: -1.263
local terms energy: -180.216638
where:
bonds (distance) C4'-P energy: -36.939
bonds (distance) P-C4' energy: -35.763
flat angles C4'-P-C4' energy: -37.171
flat angles P-C4'-P energy: -25.975
tors. eta vs tors. theta energy: -44.369
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -532.268171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.268171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.372487 (E_RNA)
where:
Base-Base interactions energy: -370.899
where: short stacking energy: -151.951
Base-Backbone interact. energy: 1.537
local terms energy: -163.010637
where:
bonds (distance) C4'-P energy: -35.488
bonds (distance) P-C4' energy: -33.661
flat angles C4'-P-C4' energy: -35.586
flat angles P-C4'-P energy: -19.681
tors. eta vs tors. theta energy: -38.595
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -511.040578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.040578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.399956 (E_RNA)
where:
Base-Base interactions energy: -352.847
where: short stacking energy: -139.016
Base-Backbone interact. energy: -1.576
local terms energy: -156.976838
where:
bonds (distance) C4'-P energy: -29.176
bonds (distance) P-C4' energy: -31.418
flat angles C4'-P-C4' energy: -35.358
flat angles P-C4'-P energy: -22.184
tors. eta vs tors. theta energy: -38.842
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: 4, replica: 3
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -486.588815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.588815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.901777 (E_RNA)
where:
Base-Base interactions energy: -341.429
where: short stacking energy: -137.429
Base-Backbone interact. energy: 0.277
local terms energy: -145.749303
where:
bonds (distance) C4'-P energy: -21.215
bonds (distance) P-C4' energy: -30.671
flat angles C4'-P-C4' energy: -31.740
flat angles P-C4'-P energy: -24.258
tors. eta vs tors. theta energy: -37.865
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -492.713348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.713348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.408388 (E_RNA)
where:
Base-Base interactions energy: -337.520
where: short stacking energy: -145.812
Base-Backbone interact. energy: 2.007
local terms energy: -157.894490
where:
bonds (distance) C4'-P energy: -24.642
bonds (distance) P-C4' energy: -32.075
flat angles C4'-P-C4' energy: -41.113
flat angles P-C4'-P energy: -20.571
tors. eta vs tors. theta energy: -39.493
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -469.126854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.126854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.415615 (E_RNA)
where:
Base-Base interactions energy: -322.356
where: short stacking energy: -132.499
Base-Backbone interact. energy: -0.350
local terms energy: -147.709672
where:
bonds (distance) C4'-P energy: -26.801
bonds (distance) P-C4' energy: -29.077
flat angles C4'-P-C4' energy: -31.700
flat angles P-C4'-P energy: -20.337
tors. eta vs tors. theta energy: -39.795
Dist. restrs. and SS energy: 1.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -425.911551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.911551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.381283 (E_RNA)
where:
Base-Base interactions energy: -297.718
where: short stacking energy: -110.696
Base-Backbone interact. energy: -0.556
local terms energy: -128.107511
where:
bonds (distance) C4'-P energy: -22.066
bonds (distance) P-C4' energy: -34.430
flat angles C4'-P-C4' energy: -30.360
flat angles P-C4'-P energy: -12.732
tors. eta vs tors. theta energy: -28.518
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -423.016590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.016590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.607593 (E_RNA)
where:
Base-Base interactions energy: -300.768
where: short stacking energy: -115.795
Base-Backbone interact. energy: -1.092
local terms energy: -121.748412
where:
bonds (distance) C4'-P energy: -22.673
bonds (distance) P-C4' energy: -32.435
flat angles C4'-P-C4' energy: -27.062
flat angles P-C4'-P energy: -13.605
tors. eta vs tors. theta energy: -25.973
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: 5
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -416.465602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.465602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.091236 (E_RNA)
where:
Base-Base interactions energy: -292.451
where: short stacking energy: -123.628
Base-Backbone interact. energy: 0.042
local terms energy: -124.681477
where:
bonds (distance) C4'-P energy: -18.344
bonds (distance) P-C4' energy: -27.849
flat angles C4'-P-C4' energy: -28.849
flat angles P-C4'-P energy: -20.538
tors. eta vs tors. theta energy: -29.101
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: 10
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -399.615840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.615840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.227909 (E_RNA)
where:
Base-Base interactions energy: -289.423
where: short stacking energy: -95.715
Base-Backbone interact. energy: 0.630
local terms energy: -111.434488
where:
bonds (distance) C4'-P energy: -26.491
bonds (distance) P-C4' energy: -23.145
flat angles C4'-P-C4' energy: -23.762
flat angles P-C4'-P energy: -19.139
tors. eta vs tors. theta energy: -18.898
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: 1, replica: 2
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -536.672658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.672658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.851010 (E_RNA)
where:
Base-Base interactions energy: -369.010
where: short stacking energy: -150.829
Base-Backbone interact. energy: -0.381
local terms energy: -167.460398
where:
bonds (distance) C4'-P energy: -35.756
bonds (distance) P-C4' energy: -29.835
flat angles C4'-P-C4' energy: -31.312
flat angles P-C4'-P energy: -30.007
tors. eta vs tors. theta energy: -40.551
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: 8
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -526.632784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.632784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.139311 (E_RNA)
where:
Base-Base interactions energy: -374.046
where: short stacking energy: -155.688
Base-Backbone interact. energy: -0.942
local terms energy: -153.151601
where:
bonds (distance) C4'-P energy: -34.574
bonds (distance) P-C4' energy: -29.072
flat angles C4'-P-C4' energy: -36.824
flat angles P-C4'-P energy: -13.846
tors. eta vs tors. theta energy: -38.836
Dist. restrs. and SS energy: 1.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -528.235866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.235866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.808140 (E_RNA)
where:
Base-Base interactions energy: -366.070
where: short stacking energy: -158.531
Base-Backbone interact. energy: -0.775
local terms energy: -161.963580
where:
bonds (distance) C4'-P energy: -26.656
bonds (distance) P-C4' energy: -36.994
flat angles C4'-P-C4' energy: -34.969
flat angles P-C4'-P energy: -23.685
tors. eta vs tors. theta energy: -39.659
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -506.554115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.554115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.087829 (E_RNA)
where:
Base-Base interactions energy: -354.900
where: short stacking energy: -146.079
Base-Backbone interact. energy: -0.705
local terms energy: -152.483495
where:
bonds (distance) C4'-P energy: -32.545
bonds (distance) P-C4' energy: -28.050
flat angles C4'-P-C4' energy: -31.360
flat angles P-C4'-P energy: -20.882
tors. eta vs tors. theta energy: -39.647
Dist. restrs. and SS energy: 1.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -490.141264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.141264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.902619 (E_RNA)
where:
Base-Base interactions energy: -336.387
where: short stacking energy: -140.377
Base-Backbone interact. energy: 0.655
local terms energy: -155.170067
where:
bonds (distance) C4'-P energy: -28.224
bonds (distance) P-C4' energy: -37.862
flat angles C4'-P-C4' energy: -35.074
flat angles P-C4'-P energy: -18.768
tors. eta vs tors. theta energy: -35.242
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: 4
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -477.317500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.317500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.909307 (E_RNA)
where:
Base-Base interactions energy: -340.196
where: short stacking energy: -130.147
Base-Backbone interact. energy: -0.205
local terms energy: -137.509006
where:
bonds (distance) C4'-P energy: -25.350
bonds (distance) P-C4' energy: -28.430
flat angles C4'-P-C4' energy: -30.653
flat angles P-C4'-P energy: -15.980
tors. eta vs tors. theta energy: -37.096
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: 9
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -448.440733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.440733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.351499 (E_RNA)
where:
Base-Base interactions energy: -301.078
where: short stacking energy: -110.511
Base-Backbone interact. energy: -1.480
local terms energy: -147.793593
where:
bonds (distance) C4'-P energy: -33.260
bonds (distance) P-C4' energy: -25.322
flat angles C4'-P-C4' energy: -38.804
flat angles P-C4'-P energy: -20.662
tors. eta vs tors. theta energy: -29.744
Dist. restrs. and SS energy: 1.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -406.837590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.837590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.515049 (E_RNA)
where:
Base-Base interactions energy: -271.678
where: short stacking energy: -106.750
Base-Backbone interact. energy: -0.039
local terms energy: -135.798537
where:
bonds (distance) C4'-P energy: -23.758
bonds (distance) P-C4' energy: -30.558
flat angles C4'-P-C4' energy: -38.749
flat angles P-C4'-P energy: -13.117
tors. eta vs tors. theta energy: -29.617
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -410.494963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.494963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.036260 (E_RNA)
where:
Base-Base interactions energy: -274.417
where: short stacking energy: -102.192
Base-Backbone interact. energy: -0.957
local terms energy: -136.662681
where:
bonds (distance) C4'-P energy: -31.258
bonds (distance) P-C4' energy: -30.328
flat angles C4'-P-C4' energy: -36.782
flat angles P-C4'-P energy: -20.614
tors. eta vs tors. theta energy: -17.681
Dist. restrs. and SS energy: 1.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -410.571967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.571967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.072431 (E_RNA)
where:
Base-Base interactions energy: -284.645
where: short stacking energy: -104.277
Base-Backbone interact. energy: 0.247
local terms energy: -126.674888
where:
bonds (distance) C4'-P energy: -25.995
bonds (distance) P-C4' energy: -23.280
flat angles C4'-P-C4' energy: -29.012
flat angles P-C4'-P energy: -21.886
tors. eta vs tors. theta energy: -26.502
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -531.733480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.733480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.193986 (E_RNA)
where:
Base-Base interactions energy: -364.039
where: short stacking energy: -148.806
Base-Backbone interact. energy: -0.966
local terms energy: -167.188804
where:
bonds (distance) C4'-P energy: -29.547
bonds (distance) P-C4' energy: -34.573
flat angles C4'-P-C4' energy: -33.684
flat angles P-C4'-P energy: -23.602
tors. eta vs tors. theta energy: -45.784
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: 2
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -535.376726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.376726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.167891 (E_RNA)
where:
Base-Base interactions energy: -373.092
where: short stacking energy: -145.765
Base-Backbone interact. energy: -0.240
local terms energy: -162.835890
where:
bonds (distance) C4'-P energy: -33.897
bonds (distance) P-C4' energy: -25.527
flat angles C4'-P-C4' energy: -35.801
flat angles P-C4'-P energy: -27.234
tors. eta vs tors. theta energy: -40.377
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: 3, replica: 3
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -522.498777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.498777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.936169 (E_RNA)
where:
Base-Base interactions energy: -368.563
where: short stacking energy: -148.251
Base-Backbone interact. energy: 0.531
local terms energy: -154.904116
where:
bonds (distance) C4'-P energy: -27.380
bonds (distance) P-C4' energy: -32.057
flat angles C4'-P-C4' energy: -35.977
flat angles P-C4'-P energy: -20.246
tors. eta vs tors. theta energy: -39.244
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -486.399688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.399688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.006719 (E_RNA)
where:
Base-Base interactions energy: -335.080
where: short stacking energy: -133.088
Base-Backbone interact. energy: -0.233
local terms energy: -151.693469
where:
bonds (distance) C4'-P energy: -31.632
bonds (distance) P-C4' energy: -31.586
flat angles C4'-P-C4' energy: -36.898
flat angles P-C4'-P energy: -13.805
tors. eta vs tors. theta energy: -37.771
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: 5, replica: 6
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -500.786490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.786490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.237202 (E_RNA)
where:
Base-Base interactions energy: -344.715
where: short stacking energy: -146.499
Base-Backbone interact. energy: -2.224
local terms energy: -154.297461
where:
bonds (distance) C4'-P energy: -29.018
bonds (distance) P-C4' energy: -31.627
flat angles C4'-P-C4' energy: -33.294
flat angles P-C4'-P energy: -17.822
tors. eta vs tors. theta energy: -42.536
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -484.629671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.629671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.990679 (E_RNA)
where:
Base-Base interactions energy: -340.445
where: short stacking energy: -148.427
Base-Backbone interact. energy: -0.274
local terms energy: -144.272275
where:
bonds (distance) C4'-P energy: -26.340
bonds (distance) P-C4' energy: -23.998
flat angles C4'-P-C4' energy: -26.876
flat angles P-C4'-P energy: -23.376
tors. eta vs tors. theta energy: -43.682
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -452.042692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.042692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.729726 (E_RNA)
where:
Base-Base interactions energy: -309.861
where: short stacking energy: -118.379
Base-Backbone interact. energy: 1.211
local terms energy: -144.079814
where:
bonds (distance) C4'-P energy: -28.795
bonds (distance) P-C4' energy: -33.228
flat angles C4'-P-C4' energy: -31.398
flat angles P-C4'-P energy: -21.127
tors. eta vs tors. theta energy: -29.533
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 446
Temperature: 1.250000
Total energy: -417.584905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.584905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.379673 (E_RNA)
where:
Base-Base interactions energy: -295.917
where: short stacking energy: -103.209
Base-Backbone interact. energy: 4.053
local terms energy: -126.515628
where:
bonds (distance) C4'-P energy: -28.632
bonds (distance) P-C4' energy: -28.327
flat angles C4'-P-C4' energy: -29.382
flat angles P-C4'-P energy: -17.844
tors. eta vs tors. theta energy: -22.330
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: 10
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -435.611337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.611337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.266142 (E_RNA)
where:
Base-Base interactions energy: -305.360
where: short stacking energy: -124.303
Base-Backbone interact. energy: -0.699
local terms energy: -130.207552
where:
bonds (distance) C4'-P energy: -30.545
bonds (distance) P-C4' energy: -29.536
flat angles C4'-P-C4' energy: -25.619
flat angles P-C4'-P energy: -17.561
tors. eta vs tors. theta energy: -26.947
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -364.035154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.035154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.758336 (E_RNA)
where:
Base-Base interactions energy: -246.208
where: short stacking energy: -90.079
Base-Backbone interact. energy: 0.144
local terms energy: -118.694590
where:
bonds (distance) C4'-P energy: -32.253
bonds (distance) P-C4' energy: -28.818
flat angles C4'-P-C4' energy: -27.038
flat angles P-C4'-P energy: -11.239
tors. eta vs tors. theta energy: -19.346
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: 447
Temperature: 0.900000
Total energy: -539.351588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.351588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.136057 (E_RNA)
where:
Base-Base interactions energy: -365.792
where: short stacking energy: -155.905
Base-Backbone interact. energy: 0.590
local terms energy: -174.934633
where:
bonds (distance) C4'-P energy: -34.145
bonds (distance) P-C4' energy: -35.942
flat angles C4'-P-C4' energy: -35.286
flat angles P-C4'-P energy: -26.373
tors. eta vs tors. theta energy: -43.188
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: 2, replica: 2
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -525.194252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.194252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.326074 (E_RNA)
where:
Base-Base interactions energy: -355.075
where: short stacking energy: -138.439
Base-Backbone interact. energy: -1.275
local terms energy: -169.975760
where:
bonds (distance) C4'-P energy: -32.547
bonds (distance) P-C4' energy: -36.381
flat angles C4'-P-C4' energy: -33.894
flat angles P-C4'-P energy: -25.574
tors. eta vs tors. theta energy: -41.580
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: 3, replica: 3
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -513.936356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.936356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.540190 (E_RNA)
where:
Base-Base interactions energy: -370.471
where: short stacking energy: -143.261
Base-Backbone interact. energy: -0.992
local terms energy: -143.077260
where:
bonds (distance) C4'-P energy: -29.946
bonds (distance) P-C4' energy: -26.836
flat angles C4'-P-C4' energy: -29.422
flat angles P-C4'-P energy: -16.376
tors. eta vs tors. theta energy: -40.497
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: 6
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -505.235795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.235795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.776245 (E_RNA)
where:
Base-Base interactions energy: -338.650
where: short stacking energy: -133.723
Base-Backbone interact. energy: -1.064
local terms energy: -166.062186
where:
bonds (distance) C4'-P energy: -34.388
bonds (distance) P-C4' energy: -29.856
flat angles C4'-P-C4' energy: -36.804
flat angles P-C4'-P energy: -26.444
tors. eta vs tors. theta energy: -38.570
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: 5, replica: 7
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -490.641759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.641759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.782198 (E_RNA)
where:
Base-Base interactions energy: -349.309
where: short stacking energy: -127.657
Base-Backbone interact. energy: -0.549
local terms energy: -140.923814
where:
bonds (distance) C4'-P energy: -25.775
bonds (distance) P-C4' energy: -28.225
flat angles C4'-P-C4' energy: -32.634
flat angles P-C4'-P energy: -20.231
tors. eta vs tors. theta energy: -34.059
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -475.621433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.621433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.078685 (E_RNA)
where:
Base-Base interactions energy: -317.490
where: short stacking energy: -135.084
Base-Backbone interact. energy: -1.498
local terms energy: -157.091183
where:
bonds (distance) C4'-P energy: -33.883
bonds (distance) P-C4' energy: -37.420
flat angles C4'-P-C4' energy: -36.948
flat angles P-C4'-P energy: -12.415
tors. eta vs tors. theta energy: -36.426
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: 5
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -448.459867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.459867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.786942 (E_RNA)
where:
Base-Base interactions energy: -313.682
where: short stacking energy: -118.143
Base-Backbone interact. energy: -1.129
local terms energy: -133.975678
where:
bonds (distance) C4'-P energy: -26.418
bonds (distance) P-C4' energy: -26.697
flat angles C4'-P-C4' energy: -27.089
flat angles P-C4'-P energy: -24.383
tors. eta vs tors. theta energy: -29.390
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -469.907697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.907697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.158699 (E_RNA)
where:
Base-Base interactions energy: -329.777
where: short stacking energy: -135.252
Base-Backbone interact. energy: -0.965
local terms energy: -139.416931
where:
bonds (distance) C4'-P energy: -25.248
bonds (distance) P-C4' energy: -36.754
flat angles C4'-P-C4' energy: -27.600
flat angles P-C4'-P energy: -16.089
tors. eta vs tors. theta energy: -33.727
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: 9, replica: 9
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -427.493778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.493778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.176647 (E_RNA)
where:
Base-Base interactions energy: -294.054
where: short stacking energy: -98.186
Base-Backbone interact. energy: -0.862
local terms energy: -133.259867
where:
bonds (distance) C4'-P energy: -25.955
bonds (distance) P-C4' energy: -38.478
flat angles C4'-P-C4' energy: -22.737
flat angles P-C4'-P energy: -20.511
tors. eta vs tors. theta energy: -25.579
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: 10, replica: 1
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -290.865284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.865284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.202787 (E_RNA)
where:
Base-Base interactions energy: -190.353
where: short stacking energy: -72.952
Base-Backbone interact. energy: -0.438
local terms energy: -106.411535
where:
bonds (distance) C4'-P energy: -28.460
bonds (distance) P-C4' energy: -26.399
flat angles C4'-P-C4' energy: -25.172
flat angles P-C4'-P energy: -14.430
tors. eta vs tors. theta energy: -11.951
Dist. restrs. and SS energy: 6.338 (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: 8
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -532.978981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.978981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.404958 (E_RNA)
where:
Base-Base interactions energy: -360.331
where: short stacking energy: -146.930
Base-Backbone interact. energy: 0.181
local terms energy: -173.254395
where:
bonds (distance) C4'-P energy: -29.511
bonds (distance) P-C4' energy: -35.943
flat angles C4'-P-C4' energy: -39.649
flat angles P-C4'-P energy: -26.904
tors. eta vs tors. theta energy: -41.248
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: 2
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -527.631319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.631319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.544664 (E_RNA)
where:
Base-Base interactions energy: -365.009
where: short stacking energy: -147.265
Base-Backbone interact. energy: -1.863
local terms energy: -161.672797
where:
bonds (distance) C4'-P energy: -29.618
bonds (distance) P-C4' energy: -34.507
flat angles C4'-P-C4' energy: -36.194
flat angles P-C4'-P energy: -24.054
tors. eta vs tors. theta energy: -37.301
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: 6
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -523.905074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.905074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.798063 (E_RNA)
where:
Base-Base interactions energy: -368.118
where: short stacking energy: -144.418
Base-Backbone interact. energy: -0.383
local terms energy: -156.297117
where:
bonds (distance) C4'-P energy: -30.412
bonds (distance) P-C4' energy: -32.573
flat angles C4'-P-C4' energy: -38.163
flat angles P-C4'-P energy: -20.611
tors. eta vs tors. theta energy: -34.538
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: 4, replica: 3
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -495.201150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.201150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.740201 (E_RNA)
where:
Base-Base interactions energy: -336.951
where: short stacking energy: -135.928
Base-Backbone interact. energy: 0.333
local terms energy: -159.122073
where:
bonds (distance) C4'-P energy: -30.161
bonds (distance) P-C4' energy: -34.823
flat angles C4'-P-C4' energy: -35.094
flat angles P-C4'-P energy: -22.889
tors. eta vs tors. theta energy: -36.155
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: 4
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -482.018262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.018262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.653133 (E_RNA)
where:
Base-Base interactions energy: -332.874
where: short stacking energy: -131.542
Base-Backbone interact. energy: 2.644
local terms energy: -152.422853
where:
bonds (distance) C4'-P energy: -29.124
bonds (distance) P-C4' energy: -30.679
flat angles C4'-P-C4' energy: -32.412
flat angles P-C4'-P energy: -19.540
tors. eta vs tors. theta energy: -40.669
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: 7
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -481.466423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.466423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.101357 (E_RNA)
where:
Base-Base interactions energy: -326.299
where: short stacking energy: -123.545
Base-Backbone interact. energy: -0.648
local terms energy: -155.153956
where:
bonds (distance) C4'-P energy: -33.024
bonds (distance) P-C4' energy: -34.173
flat angles C4'-P-C4' energy: -27.321
flat angles P-C4'-P energy: -22.112
tors. eta vs tors. theta energy: -38.524
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -443.022746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.022746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.767713 (E_RNA)
where:
Base-Base interactions energy: -301.318
where: short stacking energy: -130.074
Base-Backbone interact. energy: 1.759
local terms energy: -144.208396
where:
bonds (distance) C4'-P energy: -29.703
bonds (distance) P-C4' energy: -31.115
flat angles C4'-P-C4' energy: -33.894
flat angles P-C4'-P energy: -17.554
tors. eta vs tors. theta energy: -31.941
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: 10
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -438.186699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.186699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.972251 (E_RNA)
where:
Base-Base interactions energy: -309.164
where: short stacking energy: -119.852
Base-Backbone interact. energy: -1.022
local terms energy: -129.786349
where:
bonds (distance) C4'-P energy: -18.409
bonds (distance) P-C4' energy: -34.256
flat angles C4'-P-C4' energy: -24.940
flat angles P-C4'-P energy: -19.019
tors. eta vs tors. theta energy: -33.161
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: 9, replica: 9
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -443.123063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.123063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.232853 (E_RNA)
where:
Base-Base interactions energy: -318.239
where: short stacking energy: -119.048
Base-Backbone interact. energy: -0.232
local terms energy: -125.761408
where:
bonds (distance) C4'-P energy: -22.946
bonds (distance) P-C4' energy: -28.214
flat angles C4'-P-C4' energy: -26.077
flat angles P-C4'-P energy: -13.988
tors. eta vs tors. theta energy: -34.537
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: 1
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -339.375855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.375855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.916632 (E_RNA)
where:
Base-Base interactions energy: -229.608
where: short stacking energy: -84.349
Base-Backbone interact. energy: -1.471
local terms energy: -109.837640
where:
bonds (distance) C4'-P energy: -26.366
bonds (distance) P-C4' energy: -23.033
flat angles C4'-P-C4' energy: -23.511
flat angles P-C4'-P energy: -22.309
tors. eta vs tors. theta energy: -14.619
Dist. restrs. and SS energy: 1.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -534.082760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.082760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.669788 (E_RNA)
where:
Base-Base interactions energy: -373.239
where: short stacking energy: -149.723
Base-Backbone interact. energy: -0.258
local terms energy: -161.173396
where:
bonds (distance) C4'-P energy: -32.949
bonds (distance) P-C4' energy: -30.228
flat angles C4'-P-C4' energy: -36.315
flat angles P-C4'-P energy: -23.178
tors. eta vs tors. theta energy: -38.503
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -523.822048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.822048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.622543 (E_RNA)
where:
Base-Base interactions energy: -361.845
where: short stacking energy: -146.781
Base-Backbone interact. energy: -0.474
local terms energy: -162.303286
where:
bonds (distance) C4'-P energy: -33.667
bonds (distance) P-C4' energy: -31.526
flat angles C4'-P-C4' energy: -34.305
flat angles P-C4'-P energy: -19.986
tors. eta vs tors. theta energy: -42.819
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: 3, replica: 2
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -518.971488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.971488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.315112 (E_RNA)
where:
Base-Base interactions energy: -359.971
where: short stacking energy: -143.881
Base-Backbone interact. energy: -0.618
local terms energy: -158.725507
where:
bonds (distance) C4'-P energy: -27.634
bonds (distance) P-C4' energy: -33.973
flat angles C4'-P-C4' energy: -35.743
flat angles P-C4'-P energy: -24.438
tors. eta vs tors. theta energy: -36.938
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -506.457913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.457913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.377515 (E_RNA)
where:
Base-Base interactions energy: -348.583
where: short stacking energy: -137.548
Base-Backbone interact. energy: -0.891
local terms energy: -157.903943
where:
bonds (distance) C4'-P energy: -32.829
bonds (distance) P-C4' energy: -30.595
flat angles C4'-P-C4' energy: -28.386
flat angles P-C4'-P energy: -23.614
tors. eta vs tors. theta energy: -42.479
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: 3
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -482.124279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.124279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.278335 (E_RNA)
where:
Base-Base interactions energy: -348.766
where: short stacking energy: -141.927
Base-Backbone interact. energy: 1.166
local terms energy: -134.678637
where:
bonds (distance) C4'-P energy: -19.575
bonds (distance) P-C4' energy: -24.929
flat angles C4'-P-C4' energy: -27.748
flat angles P-C4'-P energy: -20.227
tors. eta vs tors. theta energy: -42.200
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: 6, replica: 5
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -448.928632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.928632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.195708 (E_RNA)
where:
Base-Base interactions energy: -308.716
where: short stacking energy: -126.675
Base-Backbone interact. energy: 0.182
local terms energy: -140.662146
where:
bonds (distance) C4'-P energy: -29.900
bonds (distance) P-C4' energy: -28.539
flat angles C4'-P-C4' energy: -31.568
flat angles P-C4'-P energy: -17.882
tors. eta vs tors. theta energy: -32.773
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: 7
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -449.755006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.755006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.274620 (E_RNA)
where:
Base-Base interactions energy: -304.682
where: short stacking energy: -129.411
Base-Backbone interact. energy: -0.407
local terms energy: -145.185169
where:
bonds (distance) C4'-P energy: -31.387
bonds (distance) P-C4' energy: -34.650
flat angles C4'-P-C4' energy: -29.892
flat angles P-C4'-P energy: -15.640
tors. eta vs tors. theta energy: -33.617
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: 449
Temperature: 1.250000
Total energy: -433.914784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.914784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.257646 (E_RNA)
where:
Base-Base interactions energy: -312.369
where: short stacking energy: -124.880
Base-Backbone interact. energy: -1.562
local terms energy: -120.326631
where:
bonds (distance) C4'-P energy: -29.279
bonds (distance) P-C4' energy: -23.888
flat angles C4'-P-C4' energy: -25.930
flat angles P-C4'-P energy: -7.039
tors. eta vs tors. theta energy: -34.191
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: 9
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -444.573740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.573740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.444101 (E_RNA)
where:
Base-Base interactions energy: -310.730
where: short stacking energy: -117.634
Base-Backbone interact. energy: -0.398
local terms energy: -134.315410
where:
bonds (distance) C4'-P energy: -24.684
bonds (distance) P-C4' energy: -24.106
flat angles C4'-P-C4' energy: -31.734
flat angles P-C4'-P energy: -21.686
tors. eta vs tors. theta energy: -32.106
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -368.325316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.325316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.278753 (E_RNA)
where:
Base-Base interactions energy: -249.037
where: short stacking energy: -91.250
Base-Backbone interact. energy: 2.452
local terms energy: -123.693554
where:
bonds (distance) C4'-P energy: -24.214
bonds (distance) P-C4' energy: -34.793
flat angles C4'-P-C4' energy: -32.689
flat angles P-C4'-P energy: -19.076
tors. eta vs tors. theta energy: -12.921
Dist. restrs. and SS energy: 1.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -547.568710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.568710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.179647 (E_RNA)
where:
Base-Base interactions energy: -381.541
where: short stacking energy: -149.717
Base-Backbone interact. energy: 1.244
local terms energy: -167.882940
where:
bonds (distance) C4'-P energy: -28.183
bonds (distance) P-C4' energy: -35.136
flat angles C4'-P-C4' energy: -38.177
flat angles P-C4'-P energy: -23.455
tors. eta vs tors. theta energy: -42.932
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: 6
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -518.026021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.026021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.703807 (E_RNA)
where:
Base-Base interactions energy: -360.228
where: short stacking energy: -130.061
Base-Backbone interact. energy: -0.773
local terms energy: -157.703074
where:
bonds (distance) C4'-P energy: -28.483
bonds (distance) P-C4' energy: -33.423
flat angles C4'-P-C4' energy: -38.478
flat angles P-C4'-P energy: -23.228
tors. eta vs tors. theta energy: -34.092
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -509.638136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.638136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.460092 (E_RNA)
where:
Base-Base interactions energy: -353.646
where: short stacking energy: -146.412
Base-Backbone interact. energy: -0.953
local terms energy: -155.861735
where:
bonds (distance) C4'-P energy: -34.044
bonds (distance) P-C4' energy: -28.868
flat angles C4'-P-C4' energy: -33.687
flat angles P-C4'-P energy: -19.336
tors. eta vs tors. theta energy: -39.926
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: 4, replica: 2
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -499.929719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.929719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.411451 (E_RNA)
where:
Base-Base interactions energy: -345.569
where: short stacking energy: -148.700
Base-Backbone interact. energy: -0.975
local terms energy: -153.868151
where:
bonds (distance) C4'-P energy: -28.657
bonds (distance) P-C4' energy: -34.645
flat angles C4'-P-C4' energy: -33.983
flat angles P-C4'-P energy: -17.833
tors. eta vs tors. theta energy: -38.750
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: 3
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -484.394683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.394683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.617102 (E_RNA)
where:
Base-Base interactions energy: -337.567
where: short stacking energy: -129.081
Base-Backbone interact. energy: 0.060
local terms energy: -148.110249
where:
bonds (distance) C4'-P energy: -31.842
bonds (distance) P-C4' energy: -24.572
flat angles C4'-P-C4' energy: -36.434
flat angles P-C4'-P energy: -17.454
tors. eta vs tors. theta energy: -37.808
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: 6, replica: 5
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -459.444780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.444780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.821612 (E_RNA)
where:
Base-Base interactions energy: -306.993
where: short stacking energy: -124.089
Base-Backbone interact. energy: -2.493
local terms energy: -150.335316
where:
bonds (distance) C4'-P energy: -30.153
bonds (distance) P-C4' energy: -33.545
flat angles C4'-P-C4' energy: -27.493
flat angles P-C4'-P energy: -19.497
tors. eta vs tors. theta energy: -39.647
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: 7, replica: 10
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -461.487623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.487623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.800083 (E_RNA)
where:
Base-Base interactions energy: -326.794
where: short stacking energy: -125.531
Base-Backbone interact. energy: -1.014
local terms energy: -133.992105
where:
bonds (distance) C4'-P energy: -31.894
bonds (distance) P-C4' energy: -26.463
flat angles C4'-P-C4' energy: -25.809
flat angles P-C4'-P energy: -13.323
tors. eta vs tors. theta energy: -36.503
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: 8, replica: 7
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -429.129920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.129920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.662825 (E_RNA)
where:
Base-Base interactions energy: -282.569
where: short stacking energy: -101.954
Base-Backbone interact. energy: -0.736
local terms energy: -146.358611
where:
bonds (distance) C4'-P energy: -29.379
bonds (distance) P-C4' energy: -35.208
flat angles C4'-P-C4' energy: -36.987
flat angles P-C4'-P energy: -18.528
tors. eta vs tors. theta energy: -26.257
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: 9
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -449.180315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.180315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.918057 (E_RNA)
where:
Base-Base interactions energy: -292.489
where: short stacking energy: -122.778
Base-Backbone interact. energy: -0.751
local terms energy: -156.677382
where:
bonds (distance) C4'-P energy: -32.769
bonds (distance) P-C4' energy: -31.177
flat angles C4'-P-C4' energy: -32.407
flat angles P-C4'-P energy: -26.341
tors. eta vs tors. theta energy: -33.983
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: 1
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -343.145800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.145800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.608479 (E_RNA)
where:
Base-Base interactions energy: -231.835
where: short stacking energy: -95.727
Base-Backbone interact. energy: 0.813
local terms energy: -112.585806
where:
bonds (distance) C4'-P energy: -29.215
bonds (distance) P-C4' energy: -27.664
flat angles C4'-P-C4' energy: -24.283
flat angles P-C4'-P energy: -11.694
tors. eta vs tors. theta energy: -19.730
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: 1, replica: 8
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -537.275246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.275246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.916094 (E_RNA)
where:
Base-Base interactions energy: -360.930
where: short stacking energy: -144.932
Base-Backbone interact. energy: -0.350
local terms energy: -177.635947
where:
bonds (distance) C4'-P energy: -35.844
bonds (distance) P-C4' energy: -37.645
flat angles C4'-P-C4' energy: -37.707
flat angles P-C4'-P energy: -26.247
tors. eta vs tors. theta energy: -40.192
Dist. restrs. and SS energy: 1.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -532.061943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.061943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.710563 (E_RNA)
where:
Base-Base interactions energy: -376.364
where: short stacking energy: -147.198
Base-Backbone interact. energy: -0.853
local terms energy: -155.493363
where:
bonds (distance) C4'-P energy: -32.100
bonds (distance) P-C4' energy: -29.278
flat angles C4'-P-C4' energy: -34.197
flat angles P-C4'-P energy: -20.244
tors. eta vs tors. theta energy: -39.675
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: 4
=====================================
Write number: 451
Temperature: 1.000000
Total energy: -520.125966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.125966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.599863 (E_RNA)
where:
Base-Base interactions energy: -365.051
where: short stacking energy: -152.092
Base-Backbone interact. energy: -1.922
local terms energy: -153.626842
where:
bonds (distance) C4'-P energy: -21.886
bonds (distance) P-C4' energy: -38.450
flat angles C4'-P-C4' energy: -26.556
flat angles P-C4'-P energy: -25.126
tors. eta vs tors. theta energy: -41.610
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -502.948502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.948502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.846965 (E_RNA)
where:
Base-Base interactions energy: -349.134
where: short stacking energy: -134.160
Base-Backbone interact. energy: 4.373
local terms energy: -159.085583
where:
bonds (distance) C4'-P energy: -29.100
bonds (distance) P-C4' energy: -32.174
flat angles C4'-P-C4' energy: -35.971
flat angles P-C4'-P energy: -20.884
tors. eta vs tors. theta energy: -40.957
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: 451
Temperature: 1.100000
Total energy: -491.825422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.825422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.416258 (E_RNA)
where:
Base-Base interactions energy: -345.237
where: short stacking energy: -125.454
Base-Backbone interact. energy: 2.558
local terms energy: -149.737167
where:
bonds (distance) C4'-P energy: -23.979
bonds (distance) P-C4' energy: -33.718
flat angles C4'-P-C4' energy: -31.532
flat angles P-C4'-P energy: -22.798
tors. eta vs tors. theta energy: -37.711
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: 6, replica: 10
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -470.483516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.483516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.734179 (E_RNA)
where:
Base-Base interactions energy: -315.100
where: short stacking energy: -118.655
Base-Backbone interact. energy: -1.439
local terms energy: -154.194576
where:
bonds (distance) C4'-P energy: -34.032
bonds (distance) P-C4' energy: -24.746
flat angles C4'-P-C4' energy: -34.640
flat angles P-C4'-P energy: -24.548
tors. eta vs tors. theta energy: -36.229
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: 5
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -445.446225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.446225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.104091 (E_RNA)
where:
Base-Base interactions energy: -301.491
where: short stacking energy: -120.297
Base-Backbone interact. energy: -0.509
local terms energy: -144.103494
where:
bonds (distance) C4'-P energy: -34.420
bonds (distance) P-C4' energy: -34.015
flat angles C4'-P-C4' energy: -31.092
flat angles P-C4'-P energy: -12.420
tors. eta vs tors. theta energy: -32.156
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: 9
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -466.865220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.865220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.148741 (E_RNA)
where:
Base-Base interactions energy: -314.182
where: short stacking energy: -122.754
Base-Backbone interact. energy: -0.443
local terms energy: -152.523739
where:
bonds (distance) C4'-P energy: -20.705
bonds (distance) P-C4' energy: -32.414
flat angles C4'-P-C4' energy: -34.376
flat angles P-C4'-P energy: -26.093
tors. eta vs tors. theta energy: -38.936
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: 7
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -426.491997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.491997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.187225 (E_RNA)
where:
Base-Base interactions energy: -285.053
where: short stacking energy: -114.807
Base-Backbone interact. energy: -1.013
local terms energy: -141.121028
where:
bonds (distance) C4'-P energy: -30.726
bonds (distance) P-C4' energy: -22.453
flat angles C4'-P-C4' energy: -36.441
flat angles P-C4'-P energy: -20.467
tors. eta vs tors. theta energy: -31.034
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: 1
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -347.551819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.551819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.225259 (E_RNA)
where:
Base-Base interactions energy: -236.173
where: short stacking energy: -81.531
Base-Backbone interact. energy: -0.752
local terms energy: -112.300226
where:
bonds (distance) C4'-P energy: -28.477
bonds (distance) P-C4' energy: -22.192
flat angles C4'-P-C4' energy: -26.565
flat angles P-C4'-P energy: -11.077
tors. eta vs tors. theta energy: -23.989
Dist. restrs. and SS energy: 1.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -544.436418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.436418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.785502 (E_RNA)
where:
Base-Base interactions energy: -367.369
where: short stacking energy: -157.090
Base-Backbone interact. energy: -0.580
local terms energy: -176.837063
where:
bonds (distance) C4'-P energy: -34.228
bonds (distance) P-C4' energy: -34.362
flat angles C4'-P-C4' energy: -35.241
flat angles P-C4'-P energy: -25.460
tors. eta vs tors. theta energy: -47.546
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: 2, replica: 8
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -540.094728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.094728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.779462 (E_RNA)
where:
Base-Base interactions energy: -370.043
where: short stacking energy: -153.484
Base-Backbone interact. energy: -2.580
local terms energy: -168.156109
where:
bonds (distance) C4'-P energy: -28.633
bonds (distance) P-C4' energy: -37.544
flat angles C4'-P-C4' energy: -36.511
flat angles P-C4'-P energy: -23.861
tors. eta vs tors. theta energy: -41.608
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: 2
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -513.460247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.460247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.963865 (E_RNA)
where:
Base-Base interactions energy: -352.087
where: short stacking energy: -137.147
Base-Backbone interact. energy: -0.917
local terms energy: -160.959990
where:
bonds (distance) C4'-P energy: -26.254
bonds (distance) P-C4' energy: -33.972
flat angles C4'-P-C4' energy: -37.095
flat angles P-C4'-P energy: -25.038
tors. eta vs tors. theta energy: -38.600
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -506.295984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.295984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.879433 (E_RNA)
where:
Base-Base interactions energy: -342.597
where: short stacking energy: -146.133
Base-Backbone interact. energy: -0.012
local terms energy: -164.270485
where:
bonds (distance) C4'-P energy: -28.546
bonds (distance) P-C4' energy: -33.913
flat angles C4'-P-C4' energy: -36.798
flat angles P-C4'-P energy: -24.765
tors. eta vs tors. theta energy: -40.249
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: 5, replica: 10
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -496.756302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.756302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.196042 (E_RNA)
where:
Base-Base interactions energy: -330.330
where: short stacking energy: -138.172
Base-Backbone interact. energy: -0.830
local terms energy: -166.035810
where:
bonds (distance) C4'-P energy: -31.305
bonds (distance) P-C4' energy: -33.574
flat angles C4'-P-C4' energy: -39.715
flat angles P-C4'-P energy: -22.364
tors. eta vs tors. theta energy: -39.078
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -488.083651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.083651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.426073 (E_RNA)
where:
Base-Base interactions energy: -341.097
where: short stacking energy: -123.731
Base-Backbone interact. energy: 1.375
local terms energy: -148.703798
where:
bonds (distance) C4'-P energy: -29.063
bonds (distance) P-C4' energy: -34.463
flat angles C4'-P-C4' energy: -26.702
flat angles P-C4'-P energy: -27.086
tors. eta vs tors. theta energy: -31.390
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -454.574278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.574278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.741338 (E_RNA)
where:
Base-Base interactions energy: -299.215
where: short stacking energy: -108.966
Base-Backbone interact. energy: -1.117
local terms energy: -154.409387
where:
bonds (distance) C4'-P energy: -34.603
bonds (distance) P-C4' energy: -33.494
flat angles C4'-P-C4' energy: -32.630
flat angles P-C4'-P energy: -21.694
tors. eta vs tors. theta energy: -31.989
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: 8, replica: 5
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -434.188000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.188000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.667843 (E_RNA)
where:
Base-Base interactions energy: -296.871
where: short stacking energy: -110.930
Base-Backbone interact. energy: 2.785
local terms energy: -140.581808
where:
bonds (distance) C4'-P energy: -32.149
bonds (distance) P-C4' energy: -32.615
flat angles C4'-P-C4' energy: -32.190
flat angles P-C4'-P energy: -21.383
tors. eta vs tors. theta energy: -22.245
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: 452
Temperature: 1.300000
Total energy: -374.844500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.844500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.803395 (E_RNA)
where:
Base-Base interactions energy: -243.101
where: short stacking energy: -80.516
Base-Backbone interact. energy: -0.208
local terms energy: -132.493922
where:
bonds (distance) C4'-P energy: -27.599
bonds (distance) P-C4' energy: -32.954
flat angles C4'-P-C4' energy: -24.994
flat angles P-C4'-P energy: -25.957
tors. eta vs tors. theta energy: -20.990
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: 10, replica: 7
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -392.365960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.365960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.373191 (E_RNA)
where:
Base-Base interactions energy: -273.150
where: short stacking energy: -105.395
Base-Backbone interact. energy: -0.958
local terms energy: -119.265511
where:
bonds (distance) C4'-P energy: -28.390
bonds (distance) P-C4' energy: -28.866
flat angles C4'-P-C4' energy: -28.591
flat angles P-C4'-P energy: -6.474
tors. eta vs tors. theta energy: -26.945
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: 1, replica: 6
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -543.903503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.903503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.695794 (E_RNA)
where:
Base-Base interactions energy: -384.044
where: short stacking energy: -155.692
Base-Backbone interact. energy: -0.598
local terms energy: -160.053737
where:
bonds (distance) C4'-P energy: -29.856
bonds (distance) P-C4' energy: -30.047
flat angles C4'-P-C4' energy: -31.817
flat angles P-C4'-P energy: -28.433
tors. eta vs tors. theta energy: -39.900
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: 2, replica: 8
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -534.844573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.844573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.739190 (E_RNA)
where:
Base-Base interactions energy: -358.427
where: short stacking energy: -147.211
Base-Backbone interact. energy: -0.987
local terms energy: -176.325402
where:
bonds (distance) C4'-P energy: -32.504
bonds (distance) P-C4' energy: -37.994
flat angles C4'-P-C4' energy: -36.020
flat angles P-C4'-P energy: -26.622
tors. eta vs tors. theta energy: -43.185
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -511.677763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.677763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.506673 (E_RNA)
where:
Base-Base interactions energy: -361.060
where: short stacking energy: -139.936
Base-Backbone interact. energy: -0.205
local terms energy: -151.241457
where:
bonds (distance) C4'-P energy: -30.986
bonds (distance) P-C4' energy: -30.465
flat angles C4'-P-C4' energy: -30.950
flat angles P-C4'-P energy: -22.468
tors. eta vs tors. theta energy: -36.372
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -501.592097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.592097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.929061 (E_RNA)
where:
Base-Base interactions energy: -344.599
where: short stacking energy: -145.439
Base-Backbone interact. energy: -1.562
local terms energy: -155.767868
where:
bonds (distance) C4'-P energy: -33.630
bonds (distance) P-C4' energy: -34.250
flat angles C4'-P-C4' energy: -28.863
flat angles P-C4'-P energy: -15.412
tors. eta vs tors. theta energy: -43.614
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -491.053757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.053757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.363046 (E_RNA)
where:
Base-Base interactions energy: -337.475
where: short stacking energy: -135.015
Base-Backbone interact. energy: 2.077
local terms energy: -155.965181
where:
bonds (distance) C4'-P energy: -28.571
bonds (distance) P-C4' energy: -32.822
flat angles C4'-P-C4' energy: -36.442
flat angles P-C4'-P energy: -18.784
tors. eta vs tors. theta energy: -39.346
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: 9
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -478.039596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.039596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.824304 (E_RNA)
where:
Base-Base interactions energy: -323.848
where: short stacking energy: -136.414
Base-Backbone interact. energy: -0.666
local terms energy: -154.310158
where:
bonds (distance) C4'-P energy: -31.172
bonds (distance) P-C4' energy: -25.250
flat angles C4'-P-C4' energy: -37.386
flat angles P-C4'-P energy: -20.988
tors. eta vs tors. theta energy: -39.514
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: 7, replica: 3
=====================================
Write number: 453
Temperature: 1.200000
Total energy: -475.494187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.494187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.043972 (E_RNA)
where:
Base-Base interactions energy: -318.664
where: short stacking energy: -126.857
Base-Backbone interact. energy: -0.264
local terms energy: -157.116061
where:
bonds (distance) C4'-P energy: -31.449
bonds (distance) P-C4' energy: -29.652
flat angles C4'-P-C4' energy: -34.125
flat angles P-C4'-P energy: -24.462
tors. eta vs tors. theta energy: -37.428
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: 5
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -452.894899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.894899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.274587 (E_RNA)
where:
Base-Base interactions energy: -304.348
where: short stacking energy: -133.057
Base-Backbone interact. energy: -1.539
local terms energy: -147.387874
where:
bonds (distance) C4'-P energy: -27.392
bonds (distance) P-C4' energy: -22.261
flat angles C4'-P-C4' energy: -32.957
flat angles P-C4'-P energy: -26.027
tors. eta vs tors. theta energy: -38.750
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: 9, replica: 1
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -356.887282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.887282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.985990 (E_RNA)
where:
Base-Base interactions energy: -236.708
where: short stacking energy: -97.007
Base-Backbone interact. energy: 0.242
local terms energy: -123.520527
where:
bonds (distance) C4'-P energy: -22.265
bonds (distance) P-C4' energy: -30.253
flat angles C4'-P-C4' energy: -28.948
flat angles P-C4'-P energy: -17.703
tors. eta vs tors. theta energy: -24.353
Dist. restrs. and SS energy: 3.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -401.994064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.994064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.409636 (E_RNA)
where:
Base-Base interactions energy: -285.812
where: short stacking energy: -114.358
Base-Backbone interact. energy: -1.147
local terms energy: -115.450348
where:
bonds (distance) C4'-P energy: -33.106
bonds (distance) P-C4' energy: -15.742
flat angles C4'-P-C4' energy: -24.199
flat angles P-C4'-P energy: -15.336
tors. eta vs tors. theta energy: -27.068
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -548.152522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.152522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.997039 (E_RNA)
where:
Base-Base interactions energy: -373.608
where: short stacking energy: -162.291
Base-Backbone interact. energy: -0.361
local terms energy: -175.028639
where:
bonds (distance) C4'-P energy: -32.545
bonds (distance) P-C4' energy: -36.693
flat angles C4'-P-C4' energy: -36.086
flat angles P-C4'-P energy: -27.262
tors. eta vs tors. theta energy: -42.443
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: 8
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -534.627987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.627987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.361666 (E_RNA)
where:
Base-Base interactions energy: -361.649
where: short stacking energy: -137.779
Base-Backbone interact. energy: -0.453
local terms energy: -173.259654
where:
bonds (distance) C4'-P energy: -29.519
bonds (distance) P-C4' energy: -34.421
flat angles C4'-P-C4' energy: -39.653
flat angles P-C4'-P energy: -24.186
tors. eta vs tors. theta energy: -45.481
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: 3, replica: 2
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -507.376362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.376362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.548033 (E_RNA)
where:
Base-Base interactions energy: -359.164
where: short stacking energy: -139.341
Base-Backbone interact. energy: -0.647
local terms energy: -147.737849
where:
bonds (distance) C4'-P energy: -28.666
bonds (distance) P-C4' energy: -34.842
flat angles C4'-P-C4' energy: -28.990
flat angles P-C4'-P energy: -21.342
tors. eta vs tors. theta energy: -33.898
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: 10
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -498.457612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.457612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.227783 (E_RNA)
where:
Base-Base interactions energy: -344.301
where: short stacking energy: -145.732
Base-Backbone interact. energy: -0.445
local terms energy: -154.481186
where:
bonds (distance) C4'-P energy: -28.762
bonds (distance) P-C4' energy: -32.572
flat angles C4'-P-C4' energy: -32.322
flat angles P-C4'-P energy: -18.951
tors. eta vs tors. theta energy: -41.874
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: 4
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -474.961413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.961413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.762889 (E_RNA)
where:
Base-Base interactions energy: -329.035
where: short stacking energy: -134.411
Base-Backbone interact. energy: -0.843
local terms energy: -145.885130
where:
bonds (distance) C4'-P energy: -23.597
bonds (distance) P-C4' energy: -39.089
flat angles C4'-P-C4' energy: -29.838
flat angles P-C4'-P energy: -15.934
tors. eta vs tors. theta energy: -37.427
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: 454
Temperature: 1.150000
Total energy: -466.274954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.274954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.846513 (E_RNA)
where:
Base-Base interactions energy: -328.069
where: short stacking energy: -112.698
Base-Backbone interact. energy: -0.646
local terms energy: -138.132098
where:
bonds (distance) C4'-P energy: -27.678
bonds (distance) P-C4' energy: -31.252
flat angles C4'-P-C4' energy: -23.863
flat angles P-C4'-P energy: -21.098
tors. eta vs tors. theta energy: -34.241
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: 3
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -463.827135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.827135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.412539 (E_RNA)
where:
Base-Base interactions energy: -337.043
where: short stacking energy: -128.117
Base-Backbone interact. energy: 0.770
local terms energy: -128.139546
where:
bonds (distance) C4'-P energy: -14.508
bonds (distance) P-C4' energy: -23.737
flat angles C4'-P-C4' energy: -33.231
flat angles P-C4'-P energy: -19.887
tors. eta vs tors. theta energy: -36.777
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -441.418893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.418893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.207166 (E_RNA)
where:
Base-Base interactions energy: -300.563
where: short stacking energy: -114.969
Base-Backbone interact. energy: -0.828
local terms energy: -140.816565
where:
bonds (distance) C4'-P energy: -34.748
bonds (distance) P-C4' energy: -30.790
flat angles C4'-P-C4' energy: -26.736
flat angles P-C4'-P energy: -26.381
tors. eta vs tors. theta energy: -22.163
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: 9, replica: 7
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -410.413557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.413557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.140175 (E_RNA)
where:
Base-Base interactions energy: -274.954
where: short stacking energy: -110.178
Base-Backbone interact. energy: 4.107
local terms energy: -140.292597
where:
bonds (distance) C4'-P energy: -28.409
bonds (distance) P-C4' energy: -34.610
flat angles C4'-P-C4' energy: -28.659
flat angles P-C4'-P energy: -19.292
tors. eta vs tors. theta energy: -29.323
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: 10, replica: 1
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -341.730391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.730391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.419156 (E_RNA)
where:
Base-Base interactions energy: -236.364
where: short stacking energy: -90.223
Base-Backbone interact. energy: 1.280
local terms energy: -115.335461
where:
bonds (distance) C4'-P energy: -30.725
bonds (distance) P-C4' energy: -29.472
flat angles C4'-P-C4' energy: -32.178
flat angles P-C4'-P energy: -10.710
tors. eta vs tors. theta energy: -12.251
Dist. restrs. and SS energy: 8.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -540.523625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.523625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.849131 (E_RNA)
where:
Base-Base interactions energy: -369.675
where: short stacking energy: -149.724
Base-Backbone interact. energy: -1.817
local terms energy: -170.357324
where:
bonds (distance) C4'-P energy: -30.209
bonds (distance) P-C4' energy: -38.008
flat angles C4'-P-C4' energy: -36.961
flat angles P-C4'-P energy: -17.783
tors. eta vs tors. theta energy: -47.396
Dist. restrs. and SS energy: 1.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -547.454749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.454749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.179660 (E_RNA)
where:
Base-Base interactions energy: -375.266
where: short stacking energy: -161.426
Base-Backbone interact. energy: -0.874
local terms energy: -172.039631
where:
bonds (distance) C4'-P energy: -37.800
bonds (distance) P-C4' energy: -29.049
flat angles C4'-P-C4' energy: -34.468
flat angles P-C4'-P energy: -23.743
tors. eta vs tors. theta energy: -46.979
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: 3, replica: 2
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -508.510046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.510046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.115616 (E_RNA)
where:
Base-Base interactions energy: -345.091
where: short stacking energy: -138.513
Base-Backbone interact. energy: -0.672
local terms energy: -163.353206
where:
bonds (distance) C4'-P energy: -35.391
bonds (distance) P-C4' energy: -37.855
flat angles C4'-P-C4' energy: -31.857
flat angles P-C4'-P energy: -22.452
tors. eta vs tors. theta energy: -35.799
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: 10
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -500.393899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.393899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.141947 (E_RNA)
where:
Base-Base interactions energy: -347.710
where: short stacking energy: -141.585
Base-Backbone interact. energy: -0.857
local terms energy: -152.575139
where:
bonds (distance) C4'-P energy: -25.418
bonds (distance) P-C4' energy: -28.252
flat angles C4'-P-C4' energy: -38.720
flat angles P-C4'-P energy: -21.093
tors. eta vs tors. theta energy: -39.092
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -478.223949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.223949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.460242 (E_RNA)
where:
Base-Base interactions energy: -343.497
where: short stacking energy: -129.476
Base-Backbone interact. energy: -0.799
local terms energy: -134.163485
where:
bonds (distance) C4'-P energy: -25.056
bonds (distance) P-C4' energy: -30.001
flat angles C4'-P-C4' energy: -25.801
flat angles P-C4'-P energy: -15.314
tors. eta vs tors. theta energy: -37.993
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -472.666685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.666685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.837948 (E_RNA)
where:
Base-Base interactions energy: -328.134
where: short stacking energy: -143.412
Base-Backbone interact. energy: -0.388
local terms energy: -144.315509
where:
bonds (distance) C4'-P energy: -24.171
bonds (distance) P-C4' energy: -36.146
flat angles C4'-P-C4' energy: -26.775
flat angles P-C4'-P energy: -23.423
tors. eta vs tors. theta energy: -33.801
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: 7, replica: 3
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -429.558195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.558195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.186216 (E_RNA)
where:
Base-Base interactions energy: -291.208
where: short stacking energy: -111.142
Base-Backbone interact. energy: -1.460
local terms energy: -137.518241
where:
bonds (distance) C4'-P energy: -19.802
bonds (distance) P-C4' energy: -34.663
flat angles C4'-P-C4' energy: -31.946
flat angles P-C4'-P energy: -20.487
tors. eta vs tors. theta energy: -30.620
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -447.025988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.025988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.372300 (E_RNA)
where:
Base-Base interactions energy: -302.094
where: short stacking energy: -123.251
Base-Backbone interact. energy: -0.291
local terms energy: -144.987594
where:
bonds (distance) C4'-P energy: -27.585
bonds (distance) P-C4' energy: -32.152
flat angles C4'-P-C4' energy: -29.009
flat angles P-C4'-P energy: -20.408
tors. eta vs tors. theta energy: -35.833
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: 7
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -430.893034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.893034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.317431 (E_RNA)
where:
Base-Base interactions energy: -293.864
where: short stacking energy: -109.522
Base-Backbone interact. energy: 0.797
local terms energy: -138.250798
where:
bonds (distance) C4'-P energy: -17.300
bonds (distance) P-C4' energy: -31.181
flat angles C4'-P-C4' energy: -37.260
flat angles P-C4'-P energy: -22.609
tors. eta vs tors. theta energy: -29.900
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: 1
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -345.688817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.688817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.123036 (E_RNA)
where:
Base-Base interactions energy: -232.835
where: short stacking energy: -88.699
Base-Backbone interact. energy: -1.044
local terms energy: -114.244537
where:
bonds (distance) C4'-P energy: -37.062
bonds (distance) P-C4' energy: -19.019
flat angles C4'-P-C4' energy: -32.040
flat angles P-C4'-P energy: -7.175
tors. eta vs tors. theta energy: -18.948
Dist. restrs. and SS energy: 2.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -545.764309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.764309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.417012 (E_RNA)
where:
Base-Base interactions energy: -374.118
where: short stacking energy: -147.959
Base-Backbone interact. energy: -0.676
local terms energy: -171.623449
where:
bonds (distance) C4'-P energy: -37.929
bonds (distance) P-C4' energy: -28.200
flat angles C4'-P-C4' energy: -32.818
flat angles P-C4'-P energy: -27.837
tors. eta vs tors. theta energy: -44.839
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: 2, replica: 8
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -524.425527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.425527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.234391 (E_RNA)
where:
Base-Base interactions energy: -359.832
where: short stacking energy: -156.813
Base-Backbone interact. energy: -1.707
local terms energy: -163.694744
where:
bonds (distance) C4'-P energy: -23.705
bonds (distance) P-C4' energy: -34.363
flat angles C4'-P-C4' energy: -34.393
flat angles P-C4'-P energy: -23.053
tors. eta vs tors. theta energy: -48.181
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -499.475117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.475117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.846796 (E_RNA)
where:
Base-Base interactions energy: -347.913
where: short stacking energy: -144.658
Base-Backbone interact. energy: 0.165
local terms energy: -152.098767
where:
bonds (distance) C4'-P energy: -28.695
bonds (distance) P-C4' energy: -28.469
flat angles C4'-P-C4' energy: -34.422
flat angles P-C4'-P energy: -24.277
tors. eta vs tors. theta energy: -36.236
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: 2
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -509.864511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.864511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.302589 (E_RNA)
where:
Base-Base interactions energy: -351.554
where: short stacking energy: -137.676
Base-Backbone interact. energy: 0.354
local terms energy: -159.103293
where:
bonds (distance) C4'-P energy: -35.442
bonds (distance) P-C4' energy: -28.714
flat angles C4'-P-C4' energy: -33.383
flat angles P-C4'-P energy: -26.050
tors. eta vs tors. theta energy: -35.515
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -476.128823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.128823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.261412 (E_RNA)
where:
Base-Base interactions energy: -323.749
where: short stacking energy: -128.557
Base-Backbone interact. energy: -0.555
local terms energy: -151.957905
where:
bonds (distance) C4'-P energy: -28.621
bonds (distance) P-C4' energy: -36.071
flat angles C4'-P-C4' energy: -33.603
flat angles P-C4'-P energy: -24.303
tors. eta vs tors. theta energy: -29.359
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: 6, replica: 4
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -478.807204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.807204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.443049 (E_RNA)
where:
Base-Base interactions energy: -333.514
where: short stacking energy: -132.606
Base-Backbone interact. energy: -0.857
local terms energy: -145.071799
where:
bonds (distance) C4'-P energy: -27.189
bonds (distance) P-C4' energy: -32.414
flat angles C4'-P-C4' energy: -34.153
flat angles P-C4'-P energy: -21.519
tors. eta vs tors. theta energy: -29.797
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -435.816886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.816886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.124690 (E_RNA)
where:
Base-Base interactions energy: -299.069
where: short stacking energy: -123.103
Base-Backbone interact. energy: -0.459
local terms energy: -136.597110
where:
bonds (distance) C4'-P energy: -23.360
bonds (distance) P-C4' energy: -26.773
flat angles C4'-P-C4' energy: -34.601
flat angles P-C4'-P energy: -19.015
tors. eta vs tors. theta energy: -32.849
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -432.766963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.766963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.129172 (E_RNA)
where:
Base-Base interactions energy: -298.081
where: short stacking energy: -114.182
Base-Backbone interact. energy: 4.614
local terms energy: -140.661915
where:
bonds (distance) C4'-P energy: -23.518
bonds (distance) P-C4' energy: -35.836
flat angles C4'-P-C4' energy: -30.736
flat angles P-C4'-P energy: -27.082
tors. eta vs tors. theta energy: -23.490
Dist. restrs. and SS energy: 1.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -444.210468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.210468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.353654 (E_RNA)
where:
Base-Base interactions energy: -297.055
where: short stacking energy: -120.961
Base-Backbone interact. energy: -1.918
local terms energy: -146.380402
where:
bonds (distance) C4'-P energy: -23.476
bonds (distance) P-C4' energy: -35.492
flat angles C4'-P-C4' energy: -33.904
flat angles P-C4'-P energy: -19.367
tors. eta vs tors. theta energy: -34.141
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: 1
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -414.196968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.196968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.913462 (E_RNA)
where:
Base-Base interactions energy: -275.874
where: short stacking energy: -112.456
Base-Backbone interact. energy: -2.093
local terms energy: -137.946531
where:
bonds (distance) C4'-P energy: -31.966
bonds (distance) P-C4' energy: -35.474
flat angles C4'-P-C4' energy: -31.858
flat angles P-C4'-P energy: -12.328
tors. eta vs tors. theta energy: -26.321
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: 6
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -541.497822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.497822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.157737 (E_RNA)
where:
Base-Base interactions energy: -363.760
where: short stacking energy: -136.538
Base-Backbone interact. energy: -0.761
local terms energy: -177.636915
where:
bonds (distance) C4'-P energy: -35.200
bonds (distance) P-C4' energy: -38.751
flat angles C4'-P-C4' energy: -34.833
flat angles P-C4'-P energy: -22.889
tors. eta vs tors. theta energy: -45.965
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: 8
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -525.164630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.164630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.531195 (E_RNA)
where:
Base-Base interactions energy: -363.029
where: short stacking energy: -146.733
Base-Backbone interact. energy: -1.024
local terms energy: -162.478878
where:
bonds (distance) C4'-P energy: -26.510
bonds (distance) P-C4' energy: -34.976
flat angles C4'-P-C4' energy: -38.046
flat angles P-C4'-P energy: -19.135
tors. eta vs tors. theta energy: -43.812
Dist. restrs. and SS energy: 1.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -517.107063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.107063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.460421 (E_RNA)
where:
Base-Base interactions energy: -350.390
where: short stacking energy: -141.127
Base-Backbone interact. energy: 0.694
local terms energy: -167.764104
where:
bonds (distance) C4'-P energy: -31.862
bonds (distance) P-C4' energy: -38.653
flat angles C4'-P-C4' energy: -39.006
flat angles P-C4'-P energy: -19.040
tors. eta vs tors. theta energy: -39.203
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: 9
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -487.935112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.935112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.140972 (E_RNA)
where:
Base-Base interactions energy: -334.331
where: short stacking energy: -134.754
Base-Backbone interact. energy: -0.879
local terms energy: -152.931509
where:
bonds (distance) C4'-P energy: -33.346
bonds (distance) P-C4' energy: -27.865
flat angles C4'-P-C4' energy: -30.645
flat angles P-C4'-P energy: -15.777
tors. eta vs tors. theta energy: -45.298
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: 457
Temperature: 1.100000
Total energy: -499.620220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.620220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.659688 (E_RNA)
where:
Base-Base interactions energy: -335.786
where: short stacking energy: -133.870
Base-Backbone interact. energy: 1.746
local terms energy: -166.619294
where:
bonds (distance) C4'-P energy: -34.287
bonds (distance) P-C4' energy: -37.765
flat angles C4'-P-C4' energy: -35.320
flat angles P-C4'-P energy: -21.066
tors. eta vs tors. theta energy: -38.181
Dist. restrs. and SS energy: 1.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -446.868246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.868246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.637257 (E_RNA)
where:
Base-Base interactions energy: -313.150
where: short stacking energy: -111.353
Base-Backbone interact. energy: 1.400
local terms energy: -135.887738
where:
bonds (distance) C4'-P energy: -26.585
bonds (distance) P-C4' energy: -32.707
flat angles C4'-P-C4' energy: -24.991
flat angles P-C4'-P energy: -22.569
tors. eta vs tors. theta energy: -29.035
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: 7, replica: 5
=====================================
Write number: 457
Temperature: 1.200000
Total energy: -430.526624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.526624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.801125 (E_RNA)
where:
Base-Base interactions energy: -293.370
where: short stacking energy: -111.415
Base-Backbone interact. energy: -0.059
local terms energy: -137.371461
where:
bonds (distance) C4'-P energy: -29.150
bonds (distance) P-C4' energy: -28.021
flat angles C4'-P-C4' energy: -34.626
flat angles P-C4'-P energy: -16.186
tors. eta vs tors. theta energy: -29.389
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -419.333889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.333889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.887684 (E_RNA)
where:
Base-Base interactions energy: -280.802
where: short stacking energy: -110.901
Base-Backbone interact. energy: 1.091
local terms energy: -140.175931
where:
bonds (distance) C4'-P energy: -30.711
bonds (distance) P-C4' energy: -35.849
flat angles C4'-P-C4' energy: -27.259
flat angles P-C4'-P energy: -20.779
tors. eta vs tors. theta energy: -25.579
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: 7
=====================================
Write number: 457
Temperature: 1.300000
Total energy: -427.198912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.198912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.283204 (E_RNA)
where:
Base-Base interactions energy: -292.367
where: short stacking energy: -117.519
Base-Backbone interact. energy: 0.403
local terms energy: -136.319721
where:
bonds (distance) C4'-P energy: -25.085
bonds (distance) P-C4' energy: -28.570
flat angles C4'-P-C4' energy: -38.065
flat angles P-C4'-P energy: -16.085
tors. eta vs tors. theta energy: -28.515
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -364.310636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.310636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.056305 (E_RNA)
where:
Base-Base interactions energy: -242.250
where: short stacking energy: -103.996
Base-Backbone interact. energy: -0.416
local terms energy: -127.389514
where:
bonds (distance) C4'-P energy: -24.722
bonds (distance) P-C4' energy: -25.288
flat angles C4'-P-C4' energy: -32.054
flat angles P-C4'-P energy: -23.455
tors. eta vs tors. theta energy: -21.870
Dist. restrs. and SS energy: 5.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -539.075681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.075681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.526241 (E_RNA)
where:
Base-Base interactions energy: -369.942
where: short stacking energy: -150.165
Base-Backbone interact. energy: 0.137
local terms energy: -169.721643
where:
bonds (distance) C4'-P energy: -27.339
bonds (distance) P-C4' energy: -30.608
flat angles C4'-P-C4' energy: -38.235
flat angles P-C4'-P energy: -27.029
tors. eta vs tors. theta energy: -46.511
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: 8
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -506.276425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.276425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.757971 (E_RNA)
where:
Base-Base interactions energy: -339.774
where: short stacking energy: -140.597
Base-Backbone interact. energy: -0.628
local terms energy: -166.355747
where:
bonds (distance) C4'-P energy: -30.187
bonds (distance) P-C4' energy: -30.607
flat angles C4'-P-C4' energy: -35.863
flat angles P-C4'-P energy: -24.807
tors. eta vs tors. theta energy: -44.891
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: 10
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -527.138533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.138533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.428761 (E_RNA)
where:
Base-Base interactions energy: -364.423
where: short stacking energy: -145.948
Base-Backbone interact. energy: -1.109
local terms energy: -161.897232
where:
bonds (distance) C4'-P energy: -28.080
bonds (distance) P-C4' energy: -26.676
flat angles C4'-P-C4' energy: -40.192
flat angles P-C4'-P energy: -25.894
tors. eta vs tors. theta energy: -41.055
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -500.226942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.226942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.338615 (E_RNA)
where:
Base-Base interactions energy: -342.441
where: short stacking energy: -146.633
Base-Backbone interact. energy: 0.002
local terms energy: -157.900470
where:
bonds (distance) C4'-P energy: -29.195
bonds (distance) P-C4' energy: -29.186
flat angles C4'-P-C4' energy: -39.015
flat angles P-C4'-P energy: -20.473
tors. eta vs tors. theta energy: -40.032
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: 5, replica: 2
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -472.907461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.907461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.309741 (E_RNA)
where:
Base-Base interactions energy: -326.726
where: short stacking energy: -130.151
Base-Backbone interact. energy: -0.733
local terms energy: -145.850468
where:
bonds (distance) C4'-P energy: -24.941
bonds (distance) P-C4' energy: -26.819
flat angles C4'-P-C4' energy: -33.100
flat angles P-C4'-P energy: -23.260
tors. eta vs tors. theta energy: -37.731
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: 4
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -481.035094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.035094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.137250 (E_RNA)
where:
Base-Base interactions energy: -331.047
where: short stacking energy: -130.223
Base-Backbone interact. energy: -0.791
local terms energy: -149.299596
where:
bonds (distance) C4'-P energy: -33.190
bonds (distance) P-C4' energy: -28.457
flat angles C4'-P-C4' energy: -34.194
flat angles P-C4'-P energy: -16.877
tors. eta vs tors. theta energy: -36.582
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: 7, replica: 5
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -459.517112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.517112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.517654 (E_RNA)
where:
Base-Base interactions energy: -302.066
where: short stacking energy: -125.079
Base-Backbone interact. energy: -1.167
local terms energy: -157.283874
where:
bonds (distance) C4'-P energy: -34.761
bonds (distance) P-C4' energy: -32.779
flat angles C4'-P-C4' energy: -31.362
flat angles P-C4'-P energy: -22.232
tors. eta vs tors. theta energy: -36.151
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -422.993845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.993845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.700160 (E_RNA)
where:
Base-Base interactions energy: -300.481
where: short stacking energy: -109.315
Base-Backbone interact. energy: 3.392
local terms energy: -126.611333
where:
bonds (distance) C4'-P energy: -22.673
bonds (distance) P-C4' energy: -32.683
flat angles C4'-P-C4' energy: -13.308
flat angles P-C4'-P energy: -26.739
tors. eta vs tors. theta energy: -31.208
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: 1
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -409.181493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.181493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.535020 (E_RNA)
where:
Base-Base interactions energy: -267.663
where: short stacking energy: -97.573
Base-Backbone interact. energy: -0.302
local terms energy: -141.570380
where:
bonds (distance) C4'-P energy: -31.975
bonds (distance) P-C4' energy: -31.948
flat angles C4'-P-C4' energy: -32.236
flat angles P-C4'-P energy: -21.394
tors. eta vs tors. theta energy: -24.017
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -421.858433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.858433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.265252 (E_RNA)
where:
Base-Base interactions energy: -285.079
where: short stacking energy: -104.957
Base-Backbone interact. energy: 3.020
local terms energy: -140.206263
where:
bonds (distance) C4'-P energy: -24.670
bonds (distance) P-C4' energy: -32.095
flat angles C4'-P-C4' energy: -28.020
flat angles P-C4'-P energy: -20.957
tors. eta vs tors. theta energy: -34.463
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -529.849488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.849488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.507653 (E_RNA)
where:
Base-Base interactions energy: -370.208
where: short stacking energy: -139.416
Base-Backbone interact. energy: 0.435
local terms energy: -160.734479
where:
bonds (distance) C4'-P energy: -30.707
bonds (distance) P-C4' energy: -22.104
flat angles C4'-P-C4' energy: -35.683
flat angles P-C4'-P energy: -28.964
tors. eta vs tors. theta energy: -43.276
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -518.441283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.441283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.600755 (E_RNA)
where:
Base-Base interactions energy: -357.736
where: short stacking energy: -144.775
Base-Backbone interact. energy: 0.137
local terms energy: -161.001598
where:
bonds (distance) C4'-P energy: -33.291
bonds (distance) P-C4' energy: -36.382
flat angles C4'-P-C4' energy: -31.389
flat angles P-C4'-P energy: -17.777
tors. eta vs tors. theta energy: -42.163
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: 10
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -524.805935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.805935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.279114 (E_RNA)
where:
Base-Base interactions energy: -356.821
where: short stacking energy: -150.045
Base-Backbone interact. energy: -1.259
local terms energy: -167.199267
where:
bonds (distance) C4'-P energy: -32.958
bonds (distance) P-C4' energy: -36.099
flat angles C4'-P-C4' energy: -35.713
flat angles P-C4'-P energy: -19.292
tors. eta vs tors. theta energy: -43.137
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -481.114679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.114679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.210643 (E_RNA)
where:
Base-Base interactions energy: -328.013
where: short stacking energy: -134.579
Base-Backbone interact. energy: -0.193
local terms energy: -153.004491
where:
bonds (distance) C4'-P energy: -34.903
bonds (distance) P-C4' energy: -24.863
flat angles C4'-P-C4' energy: -37.492
flat angles P-C4'-P energy: -21.666
tors. eta vs tors. theta energy: -34.081
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -485.104808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.104808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.545264 (E_RNA)
where:
Base-Base interactions energy: -335.821
where: short stacking energy: -130.504
Base-Backbone interact. energy: -0.250
local terms energy: -149.474287
where:
bonds (distance) C4'-P energy: -30.136
bonds (distance) P-C4' energy: -37.759
flat angles C4'-P-C4' energy: -25.947
flat angles P-C4'-P energy: -21.424
tors. eta vs tors. theta energy: -34.208
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -477.099366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.099366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.715976 (E_RNA)
where:
Base-Base interactions energy: -334.547
where: short stacking energy: -132.226
Base-Backbone interact. energy: -1.946
local terms energy: -141.222213
where:
bonds (distance) C4'-P energy: -28.264
bonds (distance) P-C4' energy: -28.198
flat angles C4'-P-C4' energy: -30.986
flat angles P-C4'-P energy: -16.844
tors. eta vs tors. theta energy: -36.930
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: 7, replica: 5
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -456.924354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.924354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.477020 (E_RNA)
where:
Base-Base interactions energy: -315.612
where: short stacking energy: -131.664
Base-Backbone interact. energy: 0.553
local terms energy: -142.418150
where:
bonds (distance) C4'-P energy: -27.136
bonds (distance) P-C4' energy: -35.190
flat angles C4'-P-C4' energy: -37.530
flat angles P-C4'-P energy: -8.223
tors. eta vs tors. theta energy: -34.339
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: 3
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -424.395909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.395909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.612444 (E_RNA)
where:
Base-Base interactions energy: -296.125
where: short stacking energy: -109.711
Base-Backbone interact. energy: -0.705
local terms energy: -127.781980
where:
bonds (distance) C4'-P energy: -28.819
bonds (distance) P-C4' energy: -32.219
flat angles C4'-P-C4' energy: -28.204
flat angles P-C4'-P energy: -13.974
tors. eta vs tors. theta energy: -24.565
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: 9, replica: 1
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -419.209975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.209975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.869989 (E_RNA)
where:
Base-Base interactions energy: -297.560
where: short stacking energy: -120.778
Base-Backbone interact. energy: -0.892
local terms energy: -121.418207
where:
bonds (distance) C4'-P energy: -20.537
bonds (distance) P-C4' energy: -31.977
flat angles C4'-P-C4' energy: -20.719
flat angles P-C4'-P energy: -20.936
tors. eta vs tors. theta energy: -27.249
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: 10, replica: 7
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -429.522984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.522984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.651678 (E_RNA)
where:
Base-Base interactions energy: -295.954
where: short stacking energy: -107.902
Base-Backbone interact. energy: -0.766
local terms energy: -133.931802
where:
bonds (distance) C4'-P energy: -29.575
bonds (distance) P-C4' energy: -29.375
flat angles C4'-P-C4' energy: -25.785
flat angles P-C4'-P energy: -20.738
tors. eta vs tors. theta energy: -28.459
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: 6
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -541.842172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.842172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.500145 (E_RNA)
where:
Base-Base interactions energy: -374.965
where: short stacking energy: -155.366
Base-Backbone interact. energy: 1.025
local terms energy: -168.560149
where:
bonds (distance) C4'-P energy: -30.706
bonds (distance) P-C4' energy: -36.317
flat angles C4'-P-C4' energy: -42.666
flat angles P-C4'-P energy: -18.875
tors. eta vs tors. theta energy: -39.996
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -530.015039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.015039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.154206 (E_RNA)
where:
Base-Base interactions energy: -365.233
where: short stacking energy: -153.987
Base-Backbone interact. energy: -1.032
local terms energy: -163.889452
where:
bonds (distance) C4'-P energy: -28.640
bonds (distance) P-C4' energy: -36.678
flat angles C4'-P-C4' energy: -31.529
flat angles P-C4'-P energy: -22.633
tors. eta vs tors. theta energy: -44.410
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: 460
Temperature: 1.000000
Total energy: -506.254211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.254211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.929414 (E_RNA)
where:
Base-Base interactions energy: -348.733
where: short stacking energy: -151.855
Base-Backbone interact. energy: 0.591
local terms energy: -158.787971
where:
bonds (distance) C4'-P energy: -31.905
bonds (distance) P-C4' energy: -29.971
flat angles C4'-P-C4' energy: -33.108
flat angles P-C4'-P energy: -24.513
tors. eta vs tors. theta energy: -39.291
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: 460
Temperature: 1.050000
Total energy: -506.288376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.288376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.535547 (E_RNA)
where:
Base-Base interactions energy: -350.673
where: short stacking energy: -147.093
Base-Backbone interact. energy: -0.028
local terms energy: -155.834912
where:
bonds (distance) C4'-P energy: -30.722
bonds (distance) P-C4' energy: -28.791
flat angles C4'-P-C4' energy: -30.971
flat angles P-C4'-P energy: -21.218
tors. eta vs tors. theta energy: -44.133
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -478.186303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.186303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.681292 (E_RNA)
where:
Base-Base interactions energy: -337.679
where: short stacking energy: -122.396
Base-Backbone interact. energy: -0.771
local terms energy: -140.231241
where:
bonds (distance) C4'-P energy: -33.304
bonds (distance) P-C4' energy: -26.397
flat angles C4'-P-C4' energy: -33.788
flat angles P-C4'-P energy: -20.708
tors. eta vs tors. theta energy: -26.034
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: 460
Temperature: 1.150000
Total energy: -470.346524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.346524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.479561 (E_RNA)
where:
Base-Base interactions energy: -332.059
where: short stacking energy: -135.821
Base-Backbone interact. energy: -0.134
local terms energy: -138.286217
where:
bonds (distance) C4'-P energy: -29.260
bonds (distance) P-C4' energy: -22.238
flat angles C4'-P-C4' energy: -31.113
flat angles P-C4'-P energy: -21.031
tors. eta vs tors. theta energy: -34.644
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: 7, replica: 5
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -456.686568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.686568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.837224 (E_RNA)
where:
Base-Base interactions energy: -314.282
where: short stacking energy: -122.632
Base-Backbone interact. energy: 3.877
local terms energy: -146.431872
where:
bonds (distance) C4'-P energy: -36.056
bonds (distance) P-C4' energy: -22.499
flat angles C4'-P-C4' energy: -34.818
flat angles P-C4'-P energy: -21.756
tors. eta vs tors. theta energy: -31.302
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -440.865004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.865004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.081084 (E_RNA)
where:
Base-Base interactions energy: -308.991
where: short stacking energy: -115.847
Base-Backbone interact. energy: -1.135
local terms energy: -130.954918
where:
bonds (distance) C4'-P energy: -19.161
bonds (distance) P-C4' energy: -27.936
flat angles C4'-P-C4' energy: -26.626
flat angles P-C4'-P energy: -21.862
tors. eta vs tors. theta energy: -35.369
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: 9, replica: 7
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -434.604837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.604837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.821309 (E_RNA)
where:
Base-Base interactions energy: -298.535
where: short stacking energy: -120.952
Base-Backbone interact. energy: 0.374
local terms energy: -136.659669
where:
bonds (distance) C4'-P energy: -23.793
bonds (distance) P-C4' energy: -28.882
flat angles C4'-P-C4' energy: -31.575
flat angles P-C4'-P energy: -18.403
tors. eta vs tors. theta energy: -34.006
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: 10, replica: 1
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -373.806812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.806812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.944180 (E_RNA)
where:
Base-Base interactions energy: -259.805
where: short stacking energy: -87.433
Base-Backbone interact. energy: -0.924
local terms energy: -113.214554
where:
bonds (distance) C4'-P energy: -26.535
bonds (distance) P-C4' energy: -29.537
flat angles C4'-P-C4' energy: -16.640
flat angles P-C4'-P energy: -20.160
tors. eta vs tors. theta energy: -20.343
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -534.593745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.593745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.691055 (E_RNA)
where:
Base-Base interactions energy: -361.971
where: short stacking energy: -143.141
Base-Backbone interact. energy: -1.607
local terms energy: -172.112717
where:
bonds (distance) C4'-P energy: -32.903
bonds (distance) P-C4' energy: -37.108
flat angles C4'-P-C4' energy: -39.462
flat angles P-C4'-P energy: -21.755
tors. eta vs tors. theta energy: -40.884
Dist. restrs. and SS energy: 1.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -508.626087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.626087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.772595 (E_RNA)
where:
Base-Base interactions energy: -342.450
where: short stacking energy: -137.825
Base-Backbone interact. energy: -0.795
local terms energy: -165.527974
where:
bonds (distance) C4'-P energy: -36.921
bonds (distance) P-C4' energy: -34.600
flat angles C4'-P-C4' energy: -31.115
flat angles P-C4'-P energy: -25.023
tors. eta vs tors. theta energy: -37.868
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: 3, replica: 8
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -534.451788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.451788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.258095 (E_RNA)
where:
Base-Base interactions energy: -363.235
where: short stacking energy: -145.827
Base-Backbone interact. energy: -0.386
local terms energy: -171.637535
where:
bonds (distance) C4'-P energy: -34.118
bonds (distance) P-C4' energy: -33.498
flat angles C4'-P-C4' energy: -35.913
flat angles P-C4'-P energy: -26.735
tors. eta vs tors. theta energy: -41.373
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: 4, replica: 4
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -505.927101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.927101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.486047 (E_RNA)
where:
Base-Base interactions energy: -359.961
where: short stacking energy: -144.325
Base-Backbone interact. energy: -1.056
local terms energy: -145.469416
where:
bonds (distance) C4'-P energy: -28.981
bonds (distance) P-C4' energy: -21.157
flat angles C4'-P-C4' energy: -31.519
flat angles P-C4'-P energy: -27.126
tors. eta vs tors. theta energy: -36.687
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: 10
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -485.787539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.787539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.109952 (E_RNA)
where:
Base-Base interactions energy: -326.324
where: short stacking energy: -126.180
Base-Backbone interact. energy: -1.158
local terms energy: -158.628228
where:
bonds (distance) C4'-P energy: -36.005
bonds (distance) P-C4' energy: -23.817
flat angles C4'-P-C4' energy: -35.346
flat angles P-C4'-P energy: -26.510
tors. eta vs tors. theta energy: -36.950
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -467.987266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.987266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.078001 (E_RNA)
where:
Base-Base interactions energy: -320.335
where: short stacking energy: -134.128
Base-Backbone interact. energy: -1.207
local terms energy: -146.536453
where:
bonds (distance) C4'-P energy: -36.965
bonds (distance) P-C4' energy: -32.447
flat angles C4'-P-C4' energy: -27.817
flat angles P-C4'-P energy: -11.408
tors. eta vs tors. theta energy: -37.900
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -440.077948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.077948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.250313 (E_RNA)
where:
Base-Base interactions energy: -303.426
where: short stacking energy: -120.100
Base-Backbone interact. energy: -1.579
local terms energy: -135.244889
where:
bonds (distance) C4'-P energy: -31.486
bonds (distance) P-C4' energy: -30.933
flat angles C4'-P-C4' energy: -23.961
flat angles P-C4'-P energy: -16.397
tors. eta vs tors. theta energy: -32.468
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: 8, replica: 7
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -429.687011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.687011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.171944 (E_RNA)
where:
Base-Base interactions energy: -301.826
where: short stacking energy: -128.814
Base-Backbone interact. energy: -1.378
local terms energy: -126.967575
where:
bonds (distance) C4'-P energy: -22.738
bonds (distance) P-C4' energy: -22.693
flat angles C4'-P-C4' energy: -27.789
flat angles P-C4'-P energy: -19.105
tors. eta vs tors. theta energy: -34.642
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: 9, replica: 3
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -418.965936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.965936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.456438 (E_RNA)
where:
Base-Base interactions energy: -295.783
where: short stacking energy: -119.478
Base-Backbone interact. energy: -0.506
local terms energy: -124.168195
where:
bonds (distance) C4'-P energy: -29.492
bonds (distance) P-C4' energy: -27.406
flat angles C4'-P-C4' energy: -24.788
flat angles P-C4'-P energy: -20.954
tors. eta vs tors. theta energy: -21.528
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: 10, replica: 1
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -378.391144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.391144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.072059 (E_RNA)
where:
Base-Base interactions energy: -252.736
where: short stacking energy: -90.940
Base-Backbone interact. energy: -0.515
local terms energy: -125.821177
where:
bonds (distance) C4'-P energy: -31.224
bonds (distance) P-C4' energy: -27.052
flat angles C4'-P-C4' energy: -30.817
flat angles P-C4'-P energy: -13.532
tors. eta vs tors. theta energy: -23.195
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: 1, replica: 9
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -530.733255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.733255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.227588 (E_RNA)
where:
Base-Base interactions energy: -367.341
where: short stacking energy: -150.729
Base-Backbone interact. energy: -0.444
local terms energy: -163.442998
where:
bonds (distance) C4'-P energy: -27.810
bonds (distance) P-C4' energy: -28.494
flat angles C4'-P-C4' energy: -37.254
flat angles P-C4'-P energy: -28.727
tors. eta vs tors. theta energy: -41.158
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -531.662779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.662779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.186528 (E_RNA)
where:
Base-Base interactions energy: -367.160
where: short stacking energy: -151.144
Base-Backbone interact. energy: -0.284
local terms energy: -165.742499
where:
bonds (distance) C4'-P energy: -32.327
bonds (distance) P-C4' energy: -36.260
flat angles C4'-P-C4' energy: -36.771
flat angles P-C4'-P energy: -19.935
tors. eta vs tors. theta energy: -40.449
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: 3, replica: 4
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -511.433252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.433252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.866919 (E_RNA)
where:
Base-Base interactions energy: -341.703
where: short stacking energy: -140.386
Base-Backbone interact. energy: -1.023
local terms energy: -170.141020
where:
bonds (distance) C4'-P energy: -38.934
bonds (distance) P-C4' energy: -32.329
flat angles C4'-P-C4' energy: -31.920
flat angles P-C4'-P energy: -22.682
tors. eta vs tors. theta energy: -44.275
Dist. restrs. and SS energy: 1.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -512.731870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.731870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.913971 (E_RNA)
where:
Base-Base interactions energy: -357.199
where: short stacking energy: -135.856
Base-Backbone interact. energy: -0.619
local terms energy: -156.095423
where:
bonds (distance) C4'-P energy: -37.382
bonds (distance) P-C4' energy: -25.238
flat angles C4'-P-C4' energy: -36.208
flat angles P-C4'-P energy: -19.364
tors. eta vs tors. theta energy: -37.904
Dist. restrs. and SS energy: 1.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -473.158342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.158342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.372959 (E_RNA)
where:
Base-Base interactions energy: -326.587
where: short stacking energy: -123.126
Base-Backbone interact. energy: 0.241
local terms energy: -147.026948
where:
bonds (distance) C4'-P energy: -23.468
bonds (distance) P-C4' energy: -31.920
flat angles C4'-P-C4' energy: -34.406
flat angles P-C4'-P energy: -23.554
tors. eta vs tors. theta energy: -33.678
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -474.356927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.356927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.453774 (E_RNA)
where:
Base-Base interactions energy: -325.503
where: short stacking energy: -135.279
Base-Backbone interact. energy: -0.872
local terms energy: -148.079144
where:
bonds (distance) C4'-P energy: -32.582
bonds (distance) P-C4' energy: -28.524
flat angles C4'-P-C4' energy: -26.763
flat angles P-C4'-P energy: -20.968
tors. eta vs tors. theta energy: -39.242
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -428.831632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.831632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.432713 (E_RNA)
where:
Base-Base interactions energy: -293.044
where: short stacking energy: -118.363
Base-Backbone interact. energy: -0.416
local terms energy: -135.972471
where:
bonds (distance) C4'-P energy: -26.693
bonds (distance) P-C4' energy: -28.935
flat angles C4'-P-C4' energy: -27.047
flat angles P-C4'-P energy: -23.391
tors. eta vs tors. theta energy: -29.907
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -441.929618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.929618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.066678 (E_RNA)
where:
Base-Base interactions energy: -315.123
where: short stacking energy: -124.905
Base-Backbone interact. energy: -1.666
local terms energy: -125.277507
where:
bonds (distance) C4'-P energy: -26.667
bonds (distance) P-C4' energy: -23.742
flat angles C4'-P-C4' energy: -24.982
flat angles P-C4'-P energy: -20.868
tors. eta vs tors. theta energy: -29.019
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -402.704678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.704678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.932188 (E_RNA)
where:
Base-Base interactions energy: -279.757
where: short stacking energy: -107.937
Base-Backbone interact. energy: -2.604
local terms energy: -120.571097
where:
bonds (distance) C4'-P energy: -26.596
bonds (distance) P-C4' energy: -25.443
flat angles C4'-P-C4' energy: -35.398
flat angles P-C4'-P energy: -14.736
tors. eta vs tors. theta energy: -18.398
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: 10, replica: 3
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -404.231485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.231485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.260263 (E_RNA)
where:
Base-Base interactions energy: -281.374
where: short stacking energy: -119.639
Base-Backbone interact. energy: -0.284
local terms energy: -123.602209
where:
bonds (distance) C4'-P energy: -23.464
bonds (distance) P-C4' energy: -31.176
flat angles C4'-P-C4' energy: -29.694
flat angles P-C4'-P energy: -14.170
tors. eta vs tors. theta energy: -25.099
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -544.285225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.285225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.667055 (E_RNA)
where:
Base-Base interactions energy: -371.811
where: short stacking energy: -151.403
Base-Backbone interact. energy: 1.110
local terms energy: -173.965362
where:
bonds (distance) C4'-P energy: -34.562
bonds (distance) P-C4' energy: -33.783
flat angles C4'-P-C4' energy: -38.373
flat angles P-C4'-P energy: -24.868
tors. eta vs tors. theta energy: -42.379
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -542.326996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.326996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.689255 (E_RNA)
where:
Base-Base interactions energy: -381.953
where: short stacking energy: -161.260
Base-Backbone interact. energy: -0.691
local terms energy: -162.044849
where:
bonds (distance) C4'-P energy: -28.589
bonds (distance) P-C4' energy: -34.410
flat angles C4'-P-C4' energy: -35.730
flat angles P-C4'-P energy: -15.962
tors. eta vs tors. theta energy: -47.355
Dist. restrs. and SS energy: 2.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -496.440748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.440748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.399588 (E_RNA)
where:
Base-Base interactions energy: -338.388
where: short stacking energy: -142.018
Base-Backbone interact. energy: -1.593
local terms energy: -157.418947
where:
bonds (distance) C4'-P energy: -31.400
bonds (distance) P-C4' energy: -33.025
flat angles C4'-P-C4' energy: -35.407
flat angles P-C4'-P energy: -18.935
tors. eta vs tors. theta energy: -38.653
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: 4, replica: 5
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -486.495895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.495895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.610960 (E_RNA)
where:
Base-Base interactions energy: -340.405
where: short stacking energy: -132.045
Base-Backbone interact. energy: 2.839
local terms energy: -149.045493
where:
bonds (distance) C4'-P energy: -31.865
bonds (distance) P-C4' energy: -22.456
flat angles C4'-P-C4' energy: -36.914
flat angles P-C4'-P energy: -20.976
tors. eta vs tors. theta energy: -36.835
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -480.954024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.954024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.315851 (E_RNA)
where:
Base-Base interactions energy: -327.025
where: short stacking energy: -131.149
Base-Backbone interact. energy: -0.936
local terms energy: -153.354612
where:
bonds (distance) C4'-P energy: -26.912
bonds (distance) P-C4' energy: -34.820
flat angles C4'-P-C4' energy: -31.042
flat angles P-C4'-P energy: -22.790
tors. eta vs tors. theta energy: -37.791
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: 6, replica: 10
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -464.816263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.816263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.978393 (E_RNA)
where:
Base-Base interactions energy: -314.477
where: short stacking energy: -127.447
Base-Backbone interact. energy: 2.524
local terms energy: -153.025252
where:
bonds (distance) C4'-P energy: -33.687
bonds (distance) P-C4' energy: -32.302
flat angles C4'-P-C4' energy: -33.265
flat angles P-C4'-P energy: -19.648
tors. eta vs tors. theta energy: -34.123
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 463
Temperature: 1.200000
Total energy: -465.147807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.147807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.256668 (E_RNA)
where:
Base-Base interactions energy: -319.941
where: short stacking energy: -129.975
Base-Backbone interact. energy: -0.593
local terms energy: -144.722333
where:
bonds (distance) C4'-P energy: -24.770
bonds (distance) P-C4' energy: -33.463
flat angles C4'-P-C4' energy: -31.123
flat angles P-C4'-P energy: -18.882
tors. eta vs tors. theta energy: -36.485
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: 8, replica: 2
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -419.296339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.296339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.689876 (E_RNA)
where:
Base-Base interactions energy: -280.285
where: short stacking energy: -109.039
Base-Backbone interact. energy: -0.259
local terms energy: -139.145997
where:
bonds (distance) C4'-P energy: -24.612
bonds (distance) P-C4' energy: -33.276
flat angles C4'-P-C4' energy: -30.017
flat angles P-C4'-P energy: -20.716
tors. eta vs tors. theta energy: -30.525
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: 1
=====================================
Write number: 463
Temperature: 1.300000
Total energy: -432.630944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.630944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.210366 (E_RNA)
where:
Base-Base interactions energy: -294.167
where: short stacking energy: -111.010
Base-Backbone interact. energy: -0.946
local terms energy: -138.097618
where:
bonds (distance) C4'-P energy: -31.864
bonds (distance) P-C4' energy: -28.640
flat angles C4'-P-C4' energy: -31.853
flat angles P-C4'-P energy: -19.190
tors. eta vs tors. theta energy: -26.551
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: 3
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -395.547567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.547567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.669630 (E_RNA)
where:
Base-Base interactions energy: -285.973
where: short stacking energy: -99.682
Base-Backbone interact. energy: -0.791
local terms energy: -108.905312
where:
bonds (distance) C4'-P energy: -22.627
bonds (distance) P-C4' energy: -28.226
flat angles C4'-P-C4' energy: -25.901
flat angles P-C4'-P energy: -13.511
tors. eta vs tors. theta energy: -18.641
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: 1, replica: 6
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -543.129588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.129588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.754939 (E_RNA)
where:
Base-Base interactions energy: -371.871
where: short stacking energy: -148.417
Base-Backbone interact. energy: -0.424
local terms energy: -172.459660
where:
bonds (distance) C4'-P energy: -31.569
bonds (distance) P-C4' energy: -34.779
flat angles C4'-P-C4' energy: -39.063
flat angles P-C4'-P energy: -20.938
tors. eta vs tors. theta energy: -46.111
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: 2, replica: 9
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -523.252009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.252009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.563299 (E_RNA)
where:
Base-Base interactions energy: -344.856
where: short stacking energy: -144.866
Base-Backbone interact. energy: -1.816
local terms energy: -176.891355
where:
bonds (distance) C4'-P energy: -31.288
bonds (distance) P-C4' energy: -35.976
flat angles C4'-P-C4' energy: -38.926
flat angles P-C4'-P energy: -24.419
tors. eta vs tors. theta energy: -46.282
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: 3, replica: 5
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -504.722532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.722532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.935799 (E_RNA)
where:
Base-Base interactions energy: -341.757
where: short stacking energy: -145.767
Base-Backbone interact. energy: 2.675
local terms energy: -165.853938
where:
bonds (distance) C4'-P energy: -35.611
bonds (distance) P-C4' energy: -32.412
flat angles C4'-P-C4' energy: -37.786
flat angles P-C4'-P energy: -24.085
tors. eta vs tors. theta energy: -35.960
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: 4
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -502.112768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.112768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.789126 (E_RNA)
where:
Base-Base interactions energy: -350.814
where: short stacking energy: -135.575
Base-Backbone interact. energy: -0.521
local terms energy: -151.454717
where:
bonds (distance) C4'-P energy: -30.062
bonds (distance) P-C4' energy: -31.821
flat angles C4'-P-C4' energy: -28.398
flat angles P-C4'-P energy: -15.563
tors. eta vs tors. theta energy: -45.611
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: 5, replica: 8
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -480.992688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.992688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.346378 (E_RNA)
where:
Base-Base interactions energy: -327.128
where: short stacking energy: -128.441
Base-Backbone interact. energy: -3.413
local terms energy: -150.804671
where:
bonds (distance) C4'-P energy: -25.365
bonds (distance) P-C4' energy: -27.180
flat angles C4'-P-C4' energy: -38.517
flat angles P-C4'-P energy: -24.801
tors. eta vs tors. theta energy: -34.943
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -444.743375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.743375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.259263 (E_RNA)
where:
Base-Base interactions energy: -300.826
where: short stacking energy: -119.192
Base-Backbone interact. energy: -0.754
local terms energy: -143.679791
where:
bonds (distance) C4'-P energy: -33.023
bonds (distance) P-C4' energy: -29.458
flat angles C4'-P-C4' energy: -33.048
flat angles P-C4'-P energy: -17.308
tors. eta vs tors. theta energy: -30.843
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: 464
Temperature: 1.200000
Total energy: -412.770789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.770789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.032043 (E_RNA)
where:
Base-Base interactions energy: -294.253
where: short stacking energy: -115.565
Base-Backbone interact. energy: -0.950
local terms energy: -117.829116
where:
bonds (distance) C4'-P energy: -16.228
bonds (distance) P-C4' energy: -31.615
flat angles C4'-P-C4' energy: -27.742
flat angles P-C4'-P energy: -21.063
tors. eta vs tors. theta energy: -21.182
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: 8, replica: 7
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -429.644245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.644245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.395804 (E_RNA)
where:
Base-Base interactions energy: -296.049
where: short stacking energy: -112.712
Base-Backbone interact. energy: 0.250
local terms energy: -134.597063
where:
bonds (distance) C4'-P energy: -32.477
bonds (distance) P-C4' energy: -31.675
flat angles C4'-P-C4' energy: -27.533
flat angles P-C4'-P energy: -16.125
tors. eta vs tors. theta energy: -26.787
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -424.841212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.841212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.292187 (E_RNA)
where:
Base-Base interactions energy: -289.399
where: short stacking energy: -107.697
Base-Backbone interact. energy: 0.175
local terms energy: -136.068502
where:
bonds (distance) C4'-P energy: -27.095
bonds (distance) P-C4' energy: -26.640
flat angles C4'-P-C4' energy: -35.897
flat angles P-C4'-P energy: -20.090
tors. eta vs tors. theta energy: -26.347
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -413.335550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.335550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.650444 (E_RNA)
where:
Base-Base interactions energy: -291.139
where: short stacking energy: -112.834
Base-Backbone interact. energy: -0.402
local terms energy: -122.108936
where:
bonds (distance) C4'-P energy: -25.350
bonds (distance) P-C4' energy: -23.253
flat angles C4'-P-C4' energy: -23.660
flat angles P-C4'-P energy: -22.491
tors. eta vs tors. theta energy: -27.355
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: 6
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -544.553097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.553097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.016558 (E_RNA)
where:
Base-Base interactions energy: -365.630
where: short stacking energy: -153.555
Base-Backbone interact. energy: -1.451
local terms energy: -177.935375
where:
bonds (distance) C4'-P energy: -32.496
bonds (distance) P-C4' energy: -39.301
flat angles C4'-P-C4' energy: -32.953
flat angles P-C4'-P energy: -26.108
tors. eta vs tors. theta energy: -47.077
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: 9
=====================================
Write number: 465
Temperature: 0.950000
Total energy: -526.913956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.913956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.042796 (E_RNA)
where:
Base-Base interactions energy: -357.604
where: short stacking energy: -149.850
Base-Backbone interact. energy: -0.159
local terms energy: -169.279355
where:
bonds (distance) C4'-P energy: -34.495
bonds (distance) P-C4' energy: -33.928
flat angles C4'-P-C4' energy: -35.652
flat angles P-C4'-P energy: -22.023
tors. eta vs tors. theta energy: -43.182
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: 5
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -516.204846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.204846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.404485 (E_RNA)
where:
Base-Base interactions energy: -354.279
where: short stacking energy: -149.452
Base-Backbone interact. energy: -0.947
local terms energy: -161.178283
where:
bonds (distance) C4'-P energy: -32.863
bonds (distance) P-C4' energy: -31.629
flat angles C4'-P-C4' energy: -37.132
flat angles P-C4'-P energy: -22.968
tors. eta vs tors. theta energy: -36.587
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: 4, replica: 4
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -498.644289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.644289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.486523 (E_RNA)
where:
Base-Base interactions energy: -336.033
where: short stacking energy: -147.971
Base-Backbone interact. energy: -1.682
local terms energy: -162.771354
where:
bonds (distance) C4'-P energy: -33.466
bonds (distance) P-C4' energy: -31.936
flat angles C4'-P-C4' energy: -37.831
flat angles P-C4'-P energy: -19.117
tors. eta vs tors. theta energy: -40.422
Dist. restrs. and SS energy: 1.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -497.305242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.305242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.418368 (E_RNA)
where:
Base-Base interactions energy: -343.019
where: short stacking energy: -125.656
Base-Backbone interact. energy: -1.173
local terms energy: -153.226531
where:
bonds (distance) C4'-P energy: -27.564
bonds (distance) P-C4' energy: -32.383
flat angles C4'-P-C4' energy: -31.725
flat angles P-C4'-P energy: -22.739
tors. eta vs tors. theta energy: -38.816
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: 465
Temperature: 1.150000
Total energy: -469.519962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.519962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.815417 (E_RNA)
where:
Base-Base interactions energy: -326.518
where: short stacking energy: -119.162
Base-Backbone interact. energy: -0.577
local terms energy: -142.720948
where:
bonds (distance) C4'-P energy: -31.737
bonds (distance) P-C4' energy: -29.251
flat angles C4'-P-C4' energy: -29.699
flat angles P-C4'-P energy: -15.617
tors. eta vs tors. theta energy: -36.417
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: 465
Temperature: 1.200000
Total energy: -441.483960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.483960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.797284 (E_RNA)
where:
Base-Base interactions energy: -295.820
where: short stacking energy: -122.979
Base-Backbone interact. energy: -1.292
local terms energy: -144.684923
where:
bonds (distance) C4'-P energy: -32.215
bonds (distance) P-C4' energy: -29.584
flat angles C4'-P-C4' energy: -30.136
flat angles P-C4'-P energy: -22.411
tors. eta vs tors. theta energy: -30.339
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -432.867014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.867014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.317644 (E_RNA)
where:
Base-Base interactions energy: -306.050
where: short stacking energy: -116.101
Base-Backbone interact. energy: -0.652
local terms energy: -126.616052
where:
bonds (distance) C4'-P energy: -26.247
bonds (distance) P-C4' energy: -26.690
flat angles C4'-P-C4' energy: -27.440
flat angles P-C4'-P energy: -14.125
tors. eta vs tors. theta energy: -32.114
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -418.087076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.087076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.695084 (E_RNA)
where:
Base-Base interactions energy: -296.071
where: short stacking energy: -119.429
Base-Backbone interact. energy: -1.162
local terms energy: -121.462282
where:
bonds (distance) C4'-P energy: -27.343
bonds (distance) P-C4' energy: -29.454
flat angles C4'-P-C4' energy: -20.944
flat angles P-C4'-P energy: -17.006
tors. eta vs tors. theta energy: -26.715
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -419.963644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.963644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.293734 (E_RNA)
where:
Base-Base interactions energy: -301.871
where: short stacking energy: -123.908
Base-Backbone interact. energy: -1.949
local terms energy: -116.473535
where:
bonds (distance) C4'-P energy: -20.055
bonds (distance) P-C4' energy: -26.109
flat angles C4'-P-C4' energy: -28.763
flat angles P-C4'-P energy: -13.082
tors. eta vs tors. theta energy: -28.465
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -546.695168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.695168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.794723 (E_RNA)
where:
Base-Base interactions energy: -370.949
where: short stacking energy: -160.122
Base-Backbone interact. energy: 0.402
local terms energy: -176.248064
where:
bonds (distance) C4'-P energy: -38.411
bonds (distance) P-C4' energy: -34.296
flat angles C4'-P-C4' energy: -37.152
flat angles P-C4'-P energy: -22.386
tors. eta vs tors. theta energy: -44.003
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: 6
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -549.381206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.381206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.107549 (E_RNA)
where:
Base-Base interactions energy: -378.422
where: short stacking energy: -156.840
Base-Backbone interact. energy: -0.428
local terms energy: -171.257514
where:
bonds (distance) C4'-P energy: -35.305
bonds (distance) P-C4' energy: -36.424
flat angles C4'-P-C4' energy: -33.502
flat angles P-C4'-P energy: -21.606
tors. eta vs tors. theta energy: -44.421
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: 3, replica: 4
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -531.652787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.652787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.107491 (E_RNA)
where:
Base-Base interactions energy: -365.657
where: short stacking energy: -159.201
Base-Backbone interact. energy: 0.241
local terms energy: -166.691431
where:
bonds (distance) C4'-P energy: -30.136
bonds (distance) P-C4' energy: -33.745
flat angles C4'-P-C4' energy: -34.337
flat angles P-C4'-P energy: -21.849
tors. eta vs tors. theta energy: -46.623
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 466
Temperature: 1.050000
Total energy: -493.566980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.566980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.637476 (E_RNA)
where:
Base-Base interactions energy: -345.023
where: short stacking energy: -134.130
Base-Backbone interact. energy: -0.464
local terms energy: -148.150781
where:
bonds (distance) C4'-P energy: -32.827
bonds (distance) P-C4' energy: -29.528
flat angles C4'-P-C4' energy: -34.152
flat angles P-C4'-P energy: -13.176
tors. eta vs tors. theta energy: -38.467
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -494.347047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.347047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.765769 (E_RNA)
where:
Base-Base interactions energy: -346.441
where: short stacking energy: -138.486
Base-Backbone interact. energy: 1.125
local terms energy: -149.450019
where:
bonds (distance) C4'-P energy: -25.217
bonds (distance) P-C4' energy: -29.310
flat angles C4'-P-C4' energy: -29.896
flat angles P-C4'-P energy: -24.839
tors. eta vs tors. theta energy: -40.188
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: 466
Temperature: 1.150000
Total energy: -477.923689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.923689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.285845 (E_RNA)
where:
Base-Base interactions energy: -330.749
where: short stacking energy: -126.869
Base-Backbone interact. energy: -1.904
local terms energy: -145.632211
where:
bonds (distance) C4'-P energy: -27.337
bonds (distance) P-C4' energy: -26.226
flat angles C4'-P-C4' energy: -36.420
flat angles P-C4'-P energy: -23.589
tors. eta vs tors. theta energy: -32.061
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -438.047339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.047339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.673651 (E_RNA)
where:
Base-Base interactions energy: -298.968
where: short stacking energy: -116.156
Base-Backbone interact. energy: -1.663
local terms energy: -138.042524
where:
bonds (distance) C4'-P energy: -30.184
bonds (distance) P-C4' energy: -28.852
flat angles C4'-P-C4' energy: -31.579
flat angles P-C4'-P energy: -16.023
tors. eta vs tors. theta energy: -31.404
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: 3
=====================================
Write number: 466
Temperature: 1.250000
Total energy: -422.760733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.760733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.518923 (E_RNA)
where:
Base-Base interactions energy: -293.376
where: short stacking energy: -106.057
Base-Backbone interact. energy: 0.133
local terms energy: -130.276429
where:
bonds (distance) C4'-P energy: -33.822
bonds (distance) P-C4' energy: -30.638
flat angles C4'-P-C4' energy: -26.900
flat angles P-C4'-P energy: -11.738
tors. eta vs tors. theta energy: -27.178
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: 7
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -415.661814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.661814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.861588 (E_RNA)
where:
Base-Base interactions energy: -288.296
where: short stacking energy: -116.695
Base-Backbone interact. energy: -1.638
local terms energy: -126.927417
where:
bonds (distance) C4'-P energy: -27.544
bonds (distance) P-C4' energy: -23.393
flat angles C4'-P-C4' energy: -30.310
flat angles P-C4'-P energy: -18.813
tors. eta vs tors. theta energy: -26.868
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -380.171118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.171118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.148158 (E_RNA)
where:
Base-Base interactions energy: -271.232
where: short stacking energy: -102.298
Base-Backbone interact. energy: -0.244
local terms energy: -110.671752
where:
bonds (distance) C4'-P energy: -20.295
bonds (distance) P-C4' energy: -21.353
flat angles C4'-P-C4' energy: -34.686
flat angles P-C4'-P energy: -14.791
tors. eta vs tors. theta energy: -19.546
Dist. restrs. and SS energy: 1.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -542.284396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.284396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.469765 (E_RNA)
where:
Base-Base interactions energy: -357.646
where: short stacking energy: -149.859
Base-Backbone interact. energy: -0.416
local terms energy: -184.407048
where:
bonds (distance) C4'-P energy: -37.010
bonds (distance) P-C4' energy: -34.238
flat angles C4'-P-C4' energy: -40.487
flat angles P-C4'-P energy: -27.724
tors. eta vs tors. theta energy: -44.949
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -517.253672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.253672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.039770 (E_RNA)
where:
Base-Base interactions energy: -362.448
where: short stacking energy: -156.442
Base-Backbone interact. energy: -0.761
local terms energy: -154.830244
where:
bonds (distance) C4'-P energy: -30.434
bonds (distance) P-C4' energy: -26.637
flat angles C4'-P-C4' energy: -34.669
flat angles P-C4'-P energy: -21.639
tors. eta vs tors. theta energy: -41.451
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: 3, replica: 4
=====================================
Write number: 467
Temperature: 1.000000
Total energy: -519.401253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.401253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.935005 (E_RNA)
where:
Base-Base interactions energy: -353.864
where: short stacking energy: -159.200
Base-Backbone interact. energy: -0.262
local terms energy: -165.808807
where:
bonds (distance) C4'-P energy: -32.581
bonds (distance) P-C4' energy: -33.274
flat angles C4'-P-C4' energy: -33.999
flat angles P-C4'-P energy: -21.141
tors. eta vs tors. theta energy: -44.814
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -490.335706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.335706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.611667 (E_RNA)
where:
Base-Base interactions energy: -340.106
where: short stacking energy: -136.406
Base-Backbone interact. energy: 0.208
local terms energy: -150.713414
where:
bonds (distance) C4'-P energy: -30.828
bonds (distance) P-C4' energy: -31.818
flat angles C4'-P-C4' energy: -35.089
flat angles P-C4'-P energy: -17.847
tors. eta vs tors. theta energy: -35.130
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -492.824345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.824345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.008147 (E_RNA)
where:
Base-Base interactions energy: -348.354
where: short stacking energy: -148.033
Base-Backbone interact. energy: 3.497
local terms energy: -148.151691
where:
bonds (distance) C4'-P energy: -32.620
bonds (distance) P-C4' energy: -25.252
flat angles C4'-P-C4' energy: -30.175
flat angles P-C4'-P energy: -22.823
tors. eta vs tors. theta energy: -37.282
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: 10
=====================================
Write number: 467
Temperature: 1.150000
Total energy: -476.590994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.590994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.967400 (E_RNA)
where:
Base-Base interactions energy: -310.437
where: short stacking energy: -123.699
Base-Backbone interact. energy: -0.507
local terms energy: -166.023132
where:
bonds (distance) C4'-P energy: -35.055
bonds (distance) P-C4' energy: -35.625
flat angles C4'-P-C4' energy: -37.190
flat angles P-C4'-P energy: -21.610
tors. eta vs tors. theta energy: -36.545
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 467
Temperature: 1.200000
Total energy: -434.916681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.916681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.159436 (E_RNA)
where:
Base-Base interactions energy: -292.584
where: short stacking energy: -121.949
Base-Backbone interact. energy: 1.807
local terms energy: -144.382400
where:
bonds (distance) C4'-P energy: -33.023
bonds (distance) P-C4' energy: -34.326
flat angles C4'-P-C4' energy: -32.770
flat angles P-C4'-P energy: -16.504
tors. eta vs tors. theta energy: -27.759
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -426.379956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.379956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.091950 (E_RNA)
where:
Base-Base interactions energy: -292.361
where: short stacking energy: -121.091
Base-Backbone interact. energy: -0.090
local terms energy: -134.641399
where:
bonds (distance) C4'-P energy: -34.803
bonds (distance) P-C4' energy: -30.148
flat angles C4'-P-C4' energy: -33.238
flat angles P-C4'-P energy: -7.548
tors. eta vs tors. theta energy: -28.904
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: 3
=====================================
Write number: 467
Temperature: 1.300000
Total energy: -435.283421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.283421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.682522 (E_RNA)
where:
Base-Base interactions energy: -306.190
where: short stacking energy: -116.704
Base-Backbone interact. energy: -0.555
local terms energy: -128.937363
where:
bonds (distance) C4'-P energy: -26.643
bonds (distance) P-C4' energy: -27.856
flat angles C4'-P-C4' energy: -29.767
flat angles P-C4'-P energy: -19.678
tors. eta vs tors. theta energy: -24.993
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: 1
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -387.666179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.666179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.180178 (E_RNA)
where:
Base-Base interactions energy: -259.602
where: short stacking energy: -89.431
Base-Backbone interact. energy: -0.562
local terms energy: -128.015711
where:
bonds (distance) C4'-P energy: -30.135
bonds (distance) P-C4' energy: -29.410
flat angles C4'-P-C4' energy: -22.519
flat angles P-C4'-P energy: -19.028
tors. eta vs tors. theta energy: -26.924
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: 9
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -558.537766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.537766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.778823 (E_RNA)
where:
Base-Base interactions energy: -370.172
where: short stacking energy: -157.920
Base-Backbone interact. energy: -0.467
local terms energy: -188.139660
where:
bonds (distance) C4'-P energy: -33.139
bonds (distance) P-C4' energy: -34.689
flat angles C4'-P-C4' energy: -42.005
flat angles P-C4'-P energy: -30.099
tors. eta vs tors. theta energy: -48.208
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: 6
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -530.358290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.358290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.978820 (E_RNA)
where:
Base-Base interactions energy: -354.738
where: short stacking energy: -148.626
Base-Backbone interact. energy: -0.619
local terms energy: -175.621095
where:
bonds (distance) C4'-P energy: -32.526
bonds (distance) P-C4' energy: -33.282
flat angles C4'-P-C4' energy: -36.794
flat angles P-C4'-P energy: -28.855
tors. eta vs tors. theta energy: -44.163
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 468
Temperature: 1.000000
Total energy: -517.563583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.563583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.871752 (E_RNA)
where:
Base-Base interactions energy: -353.326
where: short stacking energy: -142.416
Base-Backbone interact. energy: -0.234
local terms energy: -164.311877
where:
bonds (distance) C4'-P energy: -36.097
bonds (distance) P-C4' energy: -31.354
flat angles C4'-P-C4' energy: -35.402
flat angles P-C4'-P energy: -19.829
tors. eta vs tors. theta energy: -41.631
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: 468
Temperature: 1.050000
Total energy: -489.425200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.425200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.141560 (E_RNA)
where:
Base-Base interactions energy: -323.202
where: short stacking energy: -135.991
Base-Backbone interact. energy: -0.148
local terms energy: -166.790787
where:
bonds (distance) C4'-P energy: -33.401
bonds (distance) P-C4' energy: -34.994
flat angles C4'-P-C4' energy: -34.434
flat angles P-C4'-P energy: -21.644
tors. eta vs tors. theta energy: -42.318
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -493.558798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.558798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.085517 (E_RNA)
where:
Base-Base interactions energy: -338.494
where: short stacking energy: -138.624
Base-Backbone interact. energy: -1.474
local terms energy: -154.117059
where:
bonds (distance) C4'-P energy: -29.896
bonds (distance) P-C4' energy: -29.585
flat angles C4'-P-C4' energy: -33.851
flat angles P-C4'-P energy: -28.039
tors. eta vs tors. theta energy: -32.746
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: 6, replica: 8
=====================================
Write number: 468
Temperature: 1.150000
Total energy: -478.042187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.042187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.304144 (E_RNA)
where:
Base-Base interactions energy: -334.421
where: short stacking energy: -121.397
Base-Backbone interact. energy: -0.835
local terms energy: -143.047810
where:
bonds (distance) C4'-P energy: -24.020
bonds (distance) P-C4' energy: -36.120
flat angles C4'-P-C4' energy: -29.085
flat angles P-C4'-P energy: -21.989
tors. eta vs tors. theta energy: -31.833
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 468
Temperature: 1.200000
Total energy: -449.179847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.179847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.523346 (E_RNA)
where:
Base-Base interactions energy: -302.447
where: short stacking energy: -113.778
Base-Backbone interact. energy: -0.131
local terms energy: -146.944854
where:
bonds (distance) C4'-P energy: -33.324
bonds (distance) P-C4' energy: -29.474
flat angles C4'-P-C4' energy: -33.256
flat angles P-C4'-P energy: -17.661
tors. eta vs tors. theta energy: -33.229
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: 8, replica: 2
=====================================
Write number: 468
Temperature: 1.250000
Total energy: -425.107500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.107500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.344592 (E_RNA)
where:
Base-Base interactions energy: -294.725
where: short stacking energy: -118.539
Base-Backbone interact. energy: 0.978
local terms energy: -131.597732
where:
bonds (distance) C4'-P energy: -27.271
bonds (distance) P-C4' energy: -27.883
flat angles C4'-P-C4' energy: -31.079
flat angles P-C4'-P energy: -18.193
tors. eta vs tors. theta energy: -27.172
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: 9, replica: 1
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -410.407133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.407133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.109949 (E_RNA)
where:
Base-Base interactions energy: -277.226
where: short stacking energy: -116.972
Base-Backbone interact. energy: -0.247
local terms energy: -133.636438
where:
bonds (distance) C4'-P energy: -23.349
bonds (distance) P-C4' energy: -27.029
flat angles C4'-P-C4' energy: -37.207
flat angles P-C4'-P energy: -16.365
tors. eta vs tors. theta energy: -29.686
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: 3
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -429.983243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.983243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.045302 (E_RNA)
where:
Base-Base interactions energy: -294.043
where: short stacking energy: -126.659
Base-Backbone interact. energy: 1.065
local terms energy: -138.067726
where:
bonds (distance) C4'-P energy: -25.991
bonds (distance) P-C4' energy: -29.502
flat angles C4'-P-C4' energy: -31.168
flat angles P-C4'-P energy: -20.016
tors. eta vs tors. theta energy: -31.391
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: 9
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -557.801131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.801131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.162967 (E_RNA)
where:
Base-Base interactions energy: -385.995
where: short stacking energy: -167.280
Base-Backbone interact. energy: -0.403
local terms energy: -171.765198
where:
bonds (distance) C4'-P energy: -33.132
bonds (distance) P-C4' energy: -34.192
flat angles C4'-P-C4' energy: -40.316
flat angles P-C4'-P energy: -15.311
tors. eta vs tors. theta energy: -48.815
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -527.518588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.518588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.958194 (E_RNA)
where:
Base-Base interactions energy: -360.621
where: short stacking energy: -153.534
Base-Backbone interact. energy: 0.536
local terms energy: -167.873466
where:
bonds (distance) C4'-P energy: -30.198
bonds (distance) P-C4' energy: -31.513
flat angles C4'-P-C4' energy: -38.688
flat angles P-C4'-P energy: -20.901
tors. eta vs tors. theta energy: -46.574
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: 6
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -516.543779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.543779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.884283 (E_RNA)
where:
Base-Base interactions energy: -351.738
where: short stacking energy: -144.039
Base-Backbone interact. energy: -1.312
local terms energy: -163.833846
where:
bonds (distance) C4'-P energy: -26.166
bonds (distance) P-C4' energy: -26.109
flat angles C4'-P-C4' energy: -41.541
flat angles P-C4'-P energy: -26.686
tors. eta vs tors. theta energy: -43.332
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: 10
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -489.110429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.110429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.885792 (E_RNA)
where:
Base-Base interactions energy: -329.867
where: short stacking energy: -132.555
Base-Backbone interact. energy: -0.591
local terms energy: -160.427240
where:
bonds (distance) C4'-P energy: -25.553
bonds (distance) P-C4' energy: -32.871
flat angles C4'-P-C4' energy: -33.983
flat angles P-C4'-P energy: -22.793
tors. eta vs tors. theta energy: -45.228
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: 5, replica: 5
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -464.520021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.520021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.907095 (E_RNA)
where:
Base-Base interactions energy: -318.148
where: short stacking energy: -133.307
Base-Backbone interact. energy: -2.051
local terms energy: -144.707249
where:
bonds (distance) C4'-P energy: -24.626
bonds (distance) P-C4' energy: -31.130
flat angles C4'-P-C4' energy: -31.375
flat angles P-C4'-P energy: -22.960
tors. eta vs tors. theta energy: -34.617
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: 6, replica: 8
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -470.421460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.421460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.540351 (E_RNA)
where:
Base-Base interactions energy: -326.039
where: short stacking energy: -128.252
Base-Backbone interact. energy: -0.454
local terms energy: -145.047618
where:
bonds (distance) C4'-P energy: -24.579
bonds (distance) P-C4' energy: -29.952
flat angles C4'-P-C4' energy: -35.641
flat angles P-C4'-P energy: -20.659
tors. eta vs tors. theta energy: -34.216
Dist. restrs. and SS energy: 1.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 469
Temperature: 1.200000
Total energy: -435.163067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.163067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.882033 (E_RNA)
where:
Base-Base interactions energy: -297.308
where: short stacking energy: -115.017
Base-Backbone interact. energy: 0.227
local terms energy: -138.800503
where:
bonds (distance) C4'-P energy: -29.029
bonds (distance) P-C4' energy: -33.635
flat angles C4'-P-C4' energy: -22.750
flat angles P-C4'-P energy: -21.291
tors. eta vs tors. theta energy: -32.095
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: 2
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -421.055260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.055260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.475134 (E_RNA)
where:
Base-Base interactions energy: -287.146
where: short stacking energy: -116.243
Base-Backbone interact. energy: -0.030
local terms energy: -134.298944
where:
bonds (distance) C4'-P energy: -25.437
bonds (distance) P-C4' energy: -35.789
flat angles C4'-P-C4' energy: -26.995
flat angles P-C4'-P energy: -21.432
tors. eta vs tors. theta energy: -24.645
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: 1
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -437.421534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.421534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.824996 (E_RNA)
where:
Base-Base interactions energy: -297.517
where: short stacking energy: -128.075
Base-Backbone interact. energy: 0.384
local terms energy: -140.691885
where:
bonds (distance) C4'-P energy: -24.715
bonds (distance) P-C4' energy: -28.990
flat angles C4'-P-C4' energy: -29.805
flat angles P-C4'-P energy: -21.610
tors. eta vs tors. theta energy: -35.573
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -394.571216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.571216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.940543 (E_RNA)
where:
Base-Base interactions energy: -283.869
where: short stacking energy: -93.134
Base-Backbone interact. energy: 2.080
local terms energy: -113.151523
where:
bonds (distance) C4'-P energy: -22.362
bonds (distance) P-C4' energy: -22.254
flat angles C4'-P-C4' energy: -27.158
flat angles P-C4'-P energy: -19.696
tors. eta vs tors. theta energy: -21.682
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -540.860167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.860167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.646132 (E_RNA)
where:
Base-Base interactions energy: -364.505
where: short stacking energy: -160.086
Base-Backbone interact. energy: -0.727
local terms energy: -176.414193
where:
bonds (distance) C4'-P energy: -35.808
bonds (distance) P-C4' energy: -37.282
flat angles C4'-P-C4' energy: -37.524
flat angles P-C4'-P energy: -20.722
tors. eta vs tors. theta energy: -45.078
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: 2, replica: 9
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -515.809801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.809801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.068551 (E_RNA)
where:
Base-Base interactions energy: -343.796
where: short stacking energy: -142.335
Base-Backbone interact. energy: 0.328
local terms energy: -172.600779
where:
bonds (distance) C4'-P energy: -33.407
bonds (distance) P-C4' energy: -39.930
flat angles C4'-P-C4' energy: -34.728
flat angles P-C4'-P energy: -20.753
tors. eta vs tors. theta energy: -43.783
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: 10
=====================================
Write number: 470
Temperature: 1.000000
Total energy: -511.941723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.941723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.582835 (E_RNA)
where:
Base-Base interactions energy: -350.038
where: short stacking energy: -145.377
Base-Backbone interact. energy: 0.001
local terms energy: -162.545494
where:
bonds (distance) C4'-P energy: -29.512
bonds (distance) P-C4' energy: -32.860
flat angles C4'-P-C4' energy: -37.784
flat angles P-C4'-P energy: -20.218
tors. eta vs tors. theta energy: -42.172
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: 6
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -494.646538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.646538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.303520 (E_RNA)
where:
Base-Base interactions energy: -336.782
where: short stacking energy: -135.252
Base-Backbone interact. energy: -0.419
local terms energy: -158.102630
where:
bonds (distance) C4'-P energy: -33.669
bonds (distance) P-C4' energy: -28.031
flat angles C4'-P-C4' energy: -34.026
flat angles P-C4'-P energy: -25.749
tors. eta vs tors. theta energy: -36.629
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: 5
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -480.970651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.970651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.497824 (E_RNA)
where:
Base-Base interactions energy: -324.259
where: short stacking energy: -128.061
Base-Backbone interact. energy: -0.551
local terms energy: -156.687816
where:
bonds (distance) C4'-P energy: -33.623
bonds (distance) P-C4' energy: -31.264
flat angles C4'-P-C4' energy: -29.915
flat angles P-C4'-P energy: -26.071
tors. eta vs tors. theta energy: -35.814
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: 6, replica: 8
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -453.149698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.149698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.277478 (E_RNA)
where:
Base-Base interactions energy: -316.001
where: short stacking energy: -119.060
Base-Backbone interact. energy: -0.424
local terms energy: -137.852638
where:
bonds (distance) C4'-P energy: -30.802
bonds (distance) P-C4' energy: -25.204
flat angles C4'-P-C4' energy: -30.175
flat angles P-C4'-P energy: -22.403
tors. eta vs tors. theta energy: -29.269
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: 7, replica: 2
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -425.493033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.493033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.709499 (E_RNA)
where:
Base-Base interactions energy: -281.683
where: short stacking energy: -116.733
Base-Backbone interact. energy: -1.424
local terms energy: -142.602926
where:
bonds (distance) C4'-P energy: -23.897
bonds (distance) P-C4' energy: -34.459
flat angles C4'-P-C4' energy: -32.751
flat angles P-C4'-P energy: -23.396
tors. eta vs tors. theta energy: -28.100
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: 7
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -427.607132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.607132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.263241 (E_RNA)
where:
Base-Base interactions energy: -292.922
where: short stacking energy: -109.521
Base-Backbone interact. energy: -1.230
local terms energy: -134.111997
where:
bonds (distance) C4'-P energy: -29.047
bonds (distance) P-C4' energy: -20.674
flat angles C4'-P-C4' energy: -34.646
flat angles P-C4'-P energy: -18.935
tors. eta vs tors. theta energy: -30.810
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: 1
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -424.354986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.354986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.593903 (E_RNA)
where:
Base-Base interactions energy: -284.591
where: short stacking energy: -116.242
Base-Backbone interact. energy: -0.897
local terms energy: -140.106040
where:
bonds (distance) C4'-P energy: -30.306
bonds (distance) P-C4' energy: -28.135
flat angles C4'-P-C4' energy: -33.742
flat angles P-C4'-P energy: -16.981
tors. eta vs tors. theta energy: -30.942
Dist. restrs. and SS energy: 1.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -391.527513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.527513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.258560 (E_RNA)
where:
Base-Base interactions energy: -265.279
where: short stacking energy: -95.779
Base-Backbone interact. energy: -2.018
local terms energy: -124.962008
where:
bonds (distance) C4'-P energy: -39.801
bonds (distance) P-C4' energy: -27.625
flat angles C4'-P-C4' energy: -22.842
flat angles P-C4'-P energy: -11.675
tors. eta vs tors. theta energy: -23.019
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: 1, replica: 4
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -546.410698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.410698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.160188 (E_RNA)
where:
Base-Base interactions energy: -365.678
where: short stacking energy: -152.529
Base-Backbone interact. energy: 0.468
local terms energy: -181.950259
where:
bonds (distance) C4'-P energy: -36.251
bonds (distance) P-C4' energy: -34.339
flat angles C4'-P-C4' energy: -38.359
flat angles P-C4'-P energy: -28.224
tors. eta vs tors. theta energy: -44.777
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: 10
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -519.380053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.380053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.323650 (E_RNA)
where:
Base-Base interactions energy: -350.937
where: short stacking energy: -141.019
Base-Backbone interact. energy: -0.643
local terms energy: -169.743711
where:
bonds (distance) C4'-P energy: -36.616
bonds (distance) P-C4' energy: -34.094
flat angles C4'-P-C4' energy: -32.453
flat angles P-C4'-P energy: -23.581
tors. eta vs tors. theta energy: -43.001
Dist. restrs. and SS energy: 1.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -503.947043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.947043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.405872 (E_RNA)
where:
Base-Base interactions energy: -343.320
where: short stacking energy: -148.169
Base-Backbone interact. energy: -1.007
local terms energy: -160.079361
where:
bonds (distance) C4'-P energy: -20.817
bonds (distance) P-C4' energy: -31.846
flat angles C4'-P-C4' energy: -32.735
flat angles P-C4'-P energy: -28.073
tors. eta vs tors. theta energy: -46.608
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -490.844548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.844548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.582408 (E_RNA)
where:
Base-Base interactions energy: -341.420
where: short stacking energy: -134.833
Base-Backbone interact. energy: -0.446
local terms energy: -149.716795
where:
bonds (distance) C4'-P energy: -29.454
bonds (distance) P-C4' energy: -29.678
flat angles C4'-P-C4' energy: -30.715
flat angles P-C4'-P energy: -20.385
tors. eta vs tors. theta energy: -39.484
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: 471
Temperature: 1.100000
Total energy: -493.240167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.240167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.013649 (E_RNA)
where:
Base-Base interactions energy: -335.898
where: short stacking energy: -140.675
Base-Backbone interact. energy: 0.116
local terms energy: -158.231231
where:
bonds (distance) C4'-P energy: -25.688
bonds (distance) P-C4' energy: -29.904
flat angles C4'-P-C4' energy: -40.151
flat angles P-C4'-P energy: -22.426
tors. eta vs tors. theta energy: -40.061
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: 2
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -426.297433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.297433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.612954 (E_RNA)
where:
Base-Base interactions energy: -297.618
where: short stacking energy: -120.197
Base-Backbone interact. energy: -1.378
local terms energy: -127.616382
where:
bonds (distance) C4'-P energy: -19.394
bonds (distance) P-C4' energy: -32.885
flat angles C4'-P-C4' energy: -25.879
flat angles P-C4'-P energy: -19.859
tors. eta vs tors. theta energy: -29.599
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: 7, replica: 8
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -471.931985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.931985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.206292 (E_RNA)
where:
Base-Base interactions energy: -320.887
where: short stacking energy: -125.225
Base-Backbone interact. energy: -0.565
local terms energy: -150.753740
where:
bonds (distance) C4'-P energy: -28.438
bonds (distance) P-C4' energy: -29.811
flat angles C4'-P-C4' energy: -35.241
flat angles P-C4'-P energy: -18.983
tors. eta vs tors. theta energy: -38.281
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: 1
=====================================
Write number: 471
Temperature: 1.250000
Total energy: -416.731905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.731905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.046165 (E_RNA)
where:
Base-Base interactions energy: -297.705
where: short stacking energy: -115.990
Base-Backbone interact. energy: -0.439
local terms energy: -118.902328
where:
bonds (distance) C4'-P energy: -25.876
bonds (distance) P-C4' energy: -32.278
flat angles C4'-P-C4' energy: -30.746
flat angles P-C4'-P energy: -1.362
tors. eta vs tors. theta energy: -28.640
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: 9, replica: 7
=====================================
Write number: 471
Temperature: 1.300000
Total energy: -418.750861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.750861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.079214 (E_RNA)
where:
Base-Base interactions energy: -293.147
where: short stacking energy: -115.530
Base-Backbone interact. energy: 0.228
local terms energy: -126.160808
where:
bonds (distance) C4'-P energy: -25.292
bonds (distance) P-C4' energy: -29.381
flat angles C4'-P-C4' energy: -28.141
flat angles P-C4'-P energy: -14.142
tors. eta vs tors. theta energy: -29.204
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: 3
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -413.190477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.190477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.599616 (E_RNA)
where:
Base-Base interactions energy: -279.744
where: short stacking energy: -116.537
Base-Backbone interact. energy: -1.498
local terms energy: -132.357137
where:
bonds (distance) C4'-P energy: -26.907
bonds (distance) P-C4' energy: -31.613
flat angles C4'-P-C4' energy: -32.659
flat angles P-C4'-P energy: -13.572
tors. eta vs tors. theta energy: -27.606
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: 1, replica: 10
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -531.086469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.086469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.316662 (E_RNA)
where:
Base-Base interactions energy: -364.750
where: short stacking energy: -158.563
Base-Backbone interact. energy: -0.872
local terms energy: -165.694499
where:
bonds (distance) C4'-P energy: -33.615
bonds (distance) P-C4' energy: -31.429
flat angles C4'-P-C4' energy: -37.454
flat angles P-C4'-P energy: -19.976
tors. eta vs tors. theta energy: -43.220
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: 4
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -532.590807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.590807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.527072 (E_RNA)
where:
Base-Base interactions energy: -367.309
where: short stacking energy: -144.531
Base-Backbone interact. energy: -0.477
local terms energy: -165.741148
where:
bonds (distance) C4'-P energy: -28.722
bonds (distance) P-C4' energy: -31.753
flat angles C4'-P-C4' energy: -37.039
flat angles P-C4'-P energy: -29.302
tors. eta vs tors. theta energy: -38.925
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: 5
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -487.186797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.186797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.446637 (E_RNA)
where:
Base-Base interactions energy: -344.247
where: short stacking energy: -145.474
Base-Backbone interact. energy: 0.438
local terms energy: -143.637621
where:
bonds (distance) C4'-P energy: -23.232
bonds (distance) P-C4' energy: -34.315
flat angles C4'-P-C4' energy: -33.509
flat angles P-C4'-P energy: -16.764
tors. eta vs tors. theta energy: -35.817
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: 4, replica: 9
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -503.388658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.388658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.079725 (E_RNA)
where:
Base-Base interactions energy: -342.170
where: short stacking energy: -146.522
Base-Backbone interact. energy: 0.354
local terms energy: -162.264025
where:
bonds (distance) C4'-P energy: -30.273
bonds (distance) P-C4' energy: -34.661
flat angles C4'-P-C4' energy: -32.507
flat angles P-C4'-P energy: -23.479
tors. eta vs tors. theta energy: -41.345
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: 6
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -500.673755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.673755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.891344 (E_RNA)
where:
Base-Base interactions energy: -353.340
where: short stacking energy: -154.511
Base-Backbone interact. energy: -0.662
local terms energy: -146.889874
where:
bonds (distance) C4'-P energy: -20.122
bonds (distance) P-C4' energy: -24.335
flat angles C4'-P-C4' energy: -34.881
flat angles P-C4'-P energy: -23.638
tors. eta vs tors. theta energy: -43.913
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: 2
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -440.631119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.631119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.909998 (E_RNA)
where:
Base-Base interactions energy: -296.600
where: short stacking energy: -110.377
Base-Backbone interact. energy: 0.110
local terms energy: -144.420753
where:
bonds (distance) C4'-P energy: -28.228
bonds (distance) P-C4' energy: -36.301
flat angles C4'-P-C4' energy: -30.063
flat angles P-C4'-P energy: -23.251
tors. eta vs tors. theta energy: -26.578
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 472
Temperature: 1.200000
Total energy: -447.026833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.026833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.632809 (E_RNA)
where:
Base-Base interactions energy: -310.522
where: short stacking energy: -121.873
Base-Backbone interact. energy: -0.001
local terms energy: -137.110278
where:
bonds (distance) C4'-P energy: -27.393
bonds (distance) P-C4' energy: -29.695
flat angles C4'-P-C4' energy: -33.844
flat angles P-C4'-P energy: -12.053
tors. eta vs tors. theta energy: -34.124
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -432.666707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.666707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.852143 (E_RNA)
where:
Base-Base interactions energy: -301.703
where: short stacking energy: -113.617
Base-Backbone interact. energy: -0.916
local terms energy: -130.233247
where:
bonds (distance) C4'-P energy: -28.469
bonds (distance) P-C4' energy: -28.186
flat angles C4'-P-C4' energy: -28.101
flat angles P-C4'-P energy: -11.760
tors. eta vs tors. theta energy: -33.717
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -418.028866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.028866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.627036 (E_RNA)
where:
Base-Base interactions energy: -291.343
where: short stacking energy: -109.816
Base-Backbone interact. energy: -0.905
local terms energy: -126.378530
where:
bonds (distance) C4'-P energy: -26.238
bonds (distance) P-C4' energy: -20.247
flat angles C4'-P-C4' energy: -33.221
flat angles P-C4'-P energy: -15.189
tors. eta vs tors. theta energy: -31.483
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: 7
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -390.920809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.920809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.592878 (E_RNA)
where:
Base-Base interactions energy: -278.577
where: short stacking energy: -107.004
Base-Backbone interact. energy: -0.635
local terms energy: -113.381083
where:
bonds (distance) C4'-P energy: -17.260
bonds (distance) P-C4' energy: -30.440
flat angles C4'-P-C4' energy: -30.703
flat angles P-C4'-P energy: -19.434
tors. eta vs tors. theta energy: -15.544
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: 10
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -522.620833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.620833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.882051 (E_RNA)
where:
Base-Base interactions energy: -347.163
where: short stacking energy: -145.980
Base-Backbone interact. energy: -1.403
local terms energy: -174.316388
where:
bonds (distance) C4'-P energy: -33.164
bonds (distance) P-C4' energy: -32.926
flat angles C4'-P-C4' energy: -36.657
flat angles P-C4'-P energy: -29.270
tors. eta vs tors. theta energy: -42.300
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: 2, replica: 4
=====================================
Write number: 473
Temperature: 0.950000
Total energy: -525.741165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.741165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.590971 (E_RNA)
where:
Base-Base interactions energy: -349.395
where: short stacking energy: -144.493
Base-Backbone interact. energy: -0.683
local terms energy: -176.513029
where:
bonds (distance) C4'-P energy: -34.400
bonds (distance) P-C4' energy: -35.319
flat angles C4'-P-C4' energy: -40.079
flat angles P-C4'-P energy: -27.250
tors. eta vs tors. theta energy: -39.464
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -504.518390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.518390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.678540 (E_RNA)
where:
Base-Base interactions energy: -346.341
where: short stacking energy: -142.184
Base-Backbone interact. energy: 1.475
local terms energy: -159.812372
where:
bonds (distance) C4'-P energy: -30.914
bonds (distance) P-C4' energy: -37.428
flat angles C4'-P-C4' energy: -33.161
flat angles P-C4'-P energy: -25.813
tors. eta vs tors. theta energy: -32.497
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: 4, replica: 6
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -509.390967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.390967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.750899 (E_RNA)
where:
Base-Base interactions energy: -360.448
where: short stacking energy: -137.945
Base-Backbone interact. energy: -0.879
local terms energy: -148.423962
where:
bonds (distance) C4'-P energy: -30.585
bonds (distance) P-C4' energy: -35.201
flat angles C4'-P-C4' energy: -30.906
flat angles P-C4'-P energy: -15.869
tors. eta vs tors. theta energy: -35.864
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: 9
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -481.575227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.575227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.890430 (E_RNA)
where:
Base-Base interactions energy: -336.570
where: short stacking energy: -136.865
Base-Backbone interact. energy: -0.837
local terms energy: -144.482905
where:
bonds (distance) C4'-P energy: -26.344
bonds (distance) P-C4' energy: -30.086
flat angles C4'-P-C4' energy: -33.648
flat angles P-C4'-P energy: -17.076
tors. eta vs tors. theta energy: -37.329
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 473
Temperature: 1.150000
Total energy: -454.692678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.692678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.247807 (E_RNA)
where:
Base-Base interactions energy: -318.474
where: short stacking energy: -121.763
Base-Backbone interact. energy: -0.269
local terms energy: -136.504243
where:
bonds (distance) C4'-P energy: -28.991
bonds (distance) P-C4' energy: -23.180
flat angles C4'-P-C4' energy: -27.798
flat angles P-C4'-P energy: -15.457
tors. eta vs tors. theta energy: -41.079
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: 7, replica: 2
=====================================
Write number: 473
Temperature: 1.200000
Total energy: -456.049950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.049950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.347925 (E_RNA)
where:
Base-Base interactions energy: -315.108
where: short stacking energy: -118.762
Base-Backbone interact. energy: -0.855
local terms energy: -140.385295
where:
bonds (distance) C4'-P energy: -32.000
bonds (distance) P-C4' energy: -24.274
flat angles C4'-P-C4' energy: -29.171
flat angles P-C4'-P energy: -21.186
tors. eta vs tors. theta energy: -33.754
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: 3
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -451.665645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.665645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.089538 (E_RNA)
where:
Base-Base interactions energy: -320.432
where: short stacking energy: -128.382
Base-Backbone interact. energy: -0.516
local terms energy: -131.140732
where:
bonds (distance) C4'-P energy: -29.036
bonds (distance) P-C4' energy: -25.464
flat angles C4'-P-C4' energy: -26.722
flat angles P-C4'-P energy: -15.017
tors. eta vs tors. theta energy: -34.902
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: 1
=====================================
Write number: 473
Temperature: 1.300000
Total energy: -396.143113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.143113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.602130 (E_RNA)
where:
Base-Base interactions energy: -272.096
where: short stacking energy: -103.842
Base-Backbone interact. energy: -1.738
local terms energy: -122.767769
where:
bonds (distance) C4'-P energy: -21.934
bonds (distance) P-C4' energy: -33.110
flat angles C4'-P-C4' energy: -31.327
flat angles P-C4'-P energy: -19.555
tors. eta vs tors. theta energy: -16.842
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: 7
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -420.274859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.274859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.640544 (E_RNA)
where:
Base-Base interactions energy: -293.711
where: short stacking energy: -112.234
Base-Backbone interact. energy: -1.456
local terms energy: -125.473375
where:
bonds (distance) C4'-P energy: -29.340
bonds (distance) P-C4' energy: -27.539
flat angles C4'-P-C4' energy: -32.865
flat angles P-C4'-P energy: -8.956
tors. eta vs tors. theta energy: -26.773
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: 1, replica: 10
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -535.671315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.671315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.226952 (E_RNA)
where:
Base-Base interactions energy: -363.889
where: short stacking energy: -159.089
Base-Backbone interact. energy: -0.656
local terms energy: -172.681254
where:
bonds (distance) C4'-P energy: -31.797
bonds (distance) P-C4' energy: -30.028
flat angles C4'-P-C4' energy: -36.490
flat angles P-C4'-P energy: -26.584
tors. eta vs tors. theta energy: -47.782
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: 2, replica: 4
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -532.276196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.276196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.449565 (E_RNA)
where:
Base-Base interactions energy: -366.769
where: short stacking energy: -149.373
Base-Backbone interact. energy: 1.728
local terms energy: -168.408541
where:
bonds (distance) C4'-P energy: -28.417
bonds (distance) P-C4' energy: -39.159
flat angles C4'-P-C4' energy: -34.140
flat angles P-C4'-P energy: -27.801
tors. eta vs tors. theta energy: -38.891
Dist. restrs. and SS energy: 1.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -524.914518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.914518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.249962 (E_RNA)
where:
Base-Base interactions energy: -357.825
where: short stacking energy: -149.992
Base-Backbone interact. energy: -1.058
local terms energy: -166.367734
where:
bonds (distance) C4'-P energy: -35.149
bonds (distance) P-C4' energy: -25.094
flat angles C4'-P-C4' energy: -35.466
flat angles P-C4'-P energy: -22.726
tors. eta vs tors. theta energy: -47.932
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: 5
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -498.105926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.105926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.587072 (E_RNA)
where:
Base-Base interactions energy: -339.221
where: short stacking energy: -149.324
Base-Backbone interact. energy: -0.316
local terms energy: -159.050517
where:
bonds (distance) C4'-P energy: -32.488
bonds (distance) P-C4' energy: -32.817
flat angles C4'-P-C4' energy: -28.908
flat angles P-C4'-P energy: -24.918
tors. eta vs tors. theta energy: -39.919
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 474
Temperature: 1.100000
Total energy: -470.639052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.639052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.899441 (E_RNA)
where:
Base-Base interactions energy: -322.040
where: short stacking energy: -124.908
Base-Backbone interact. energy: -0.439
local terms energy: -148.420649
where:
bonds (distance) C4'-P energy: -29.973
bonds (distance) P-C4' energy: -26.898
flat angles C4'-P-C4' energy: -27.815
flat angles P-C4'-P energy: -22.917
tors. eta vs tors. theta energy: -40.816
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: 6, replica: 9
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -459.772909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.772909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.984234 (E_RNA)
where:
Base-Base interactions energy: -315.129
where: short stacking energy: -126.279
Base-Backbone interact. energy: -2.365
local terms energy: -142.490132
where:
bonds (distance) C4'-P energy: -30.622
bonds (distance) P-C4' energy: -35.268
flat angles C4'-P-C4' energy: -34.212
flat angles P-C4'-P energy: -11.145
tors. eta vs tors. theta energy: -31.243
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -446.296707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.296707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.058147 (E_RNA)
where:
Base-Base interactions energy: -297.121
where: short stacking energy: -112.325
Base-Backbone interact. energy: -0.680
local terms energy: -149.257145
where:
bonds (distance) C4'-P energy: -30.947
bonds (distance) P-C4' energy: -32.885
flat angles C4'-P-C4' energy: -31.711
flat angles P-C4'-P energy: -23.770
tors. eta vs tors. theta energy: -29.943
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: 2
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -450.587258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.587258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.715548 (E_RNA)
where:
Base-Base interactions energy: -311.862
where: short stacking energy: -122.312
Base-Backbone interact. energy: -1.426
local terms energy: -137.427151
where:
bonds (distance) C4'-P energy: -22.363
bonds (distance) P-C4' energy: -27.948
flat angles C4'-P-C4' energy: -31.917
flat angles P-C4'-P energy: -23.985
tors. eta vs tors. theta energy: -31.214
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 474
Temperature: 1.300000
Total energy: -406.713325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.713325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.408096 (E_RNA)
where:
Base-Base interactions energy: -282.775
where: short stacking energy: -107.791
Base-Backbone interact. energy: -0.650
local terms energy: -124.983574
where:
bonds (distance) C4'-P energy: -34.396
bonds (distance) P-C4' energy: -19.292
flat angles C4'-P-C4' energy: -21.193
flat angles P-C4'-P energy: -22.294
tors. eta vs tors. theta energy: -27.809
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: 10, replica: 1
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -397.691234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.691234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.110954 (E_RNA)
where:
Base-Base interactions energy: -274.359
where: short stacking energy: -98.529
Base-Backbone interact. energy: -0.646
local terms energy: -123.105573
where:
bonds (distance) C4'-P energy: -33.629
bonds (distance) P-C4' energy: -22.861
flat angles C4'-P-C4' energy: -28.176
flat angles P-C4'-P energy: -15.808
tors. eta vs tors. theta energy: -22.632
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: 10
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -530.261836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.261836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.338613 (E_RNA)
where:
Base-Base interactions energy: -361.259
where: short stacking energy: -148.127
Base-Backbone interact. energy: -0.507
local terms energy: -170.572575
where:
bonds (distance) C4'-P energy: -33.816
bonds (distance) P-C4' energy: -34.788
flat angles C4'-P-C4' energy: -32.837
flat angles P-C4'-P energy: -27.014
tors. eta vs tors. theta energy: -42.117
Dist. restrs. and SS energy: 2.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 475
Temperature: 0.950000
Total energy: -522.614799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.614799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.386758 (E_RNA)
where:
Base-Base interactions energy: -365.407
where: short stacking energy: -148.670
Base-Backbone interact. energy: -0.398
local terms energy: -158.581250
where:
bonds (distance) C4'-P energy: -28.519
bonds (distance) P-C4' energy: -28.191
flat angles C4'-P-C4' energy: -42.265
flat angles P-C4'-P energy: -21.137
tors. eta vs tors. theta energy: -38.469
Dist. restrs. and SS energy: 1.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 475
Temperature: 1.000000
Total energy: -515.465282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.465282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.750371 (E_RNA)
where:
Base-Base interactions energy: -340.560
where: short stacking energy: -144.386
Base-Backbone interact. energy: -0.852
local terms energy: -174.338097
where:
bonds (distance) C4'-P energy: -34.197
bonds (distance) P-C4' energy: -36.426
flat angles C4'-P-C4' energy: -37.072
flat angles P-C4'-P energy: -26.391
tors. eta vs tors. theta energy: -40.253
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -485.377106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.377106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.725147 (E_RNA)
where:
Base-Base interactions energy: -325.289
where: short stacking energy: -139.299
Base-Backbone interact. energy: -0.614
local terms energy: -159.821647
where:
bonds (distance) C4'-P energy: -32.070
bonds (distance) P-C4' energy: -31.059
flat angles C4'-P-C4' energy: -35.711
flat angles P-C4'-P energy: -26.101
tors. eta vs tors. theta energy: -34.882
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: 8
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -497.901246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.901246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.145456 (E_RNA)
where:
Base-Base interactions energy: -336.780
where: short stacking energy: -142.779
Base-Backbone interact. energy: -0.492
local terms energy: -160.873000
where:
bonds (distance) C4'-P energy: -29.669
bonds (distance) P-C4' energy: -28.773
flat angles C4'-P-C4' energy: -33.775
flat angles P-C4'-P energy: -25.222
tors. eta vs tors. theta energy: -43.434
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: 6, replica: 3
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -473.630549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.630549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.875613 (E_RNA)
where:
Base-Base interactions energy: -335.942
where: short stacking energy: -131.797
Base-Backbone interact. energy: -1.162
local terms energy: -136.771050
where:
bonds (distance) C4'-P energy: -23.607
bonds (distance) P-C4' energy: -23.680
flat angles C4'-P-C4' energy: -31.842
flat angles P-C4'-P energy: -16.378
tors. eta vs tors. theta energy: -41.265
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: 7, replica: 9
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -469.340456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.340456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.048853 (E_RNA)
where:
Base-Base interactions energy: -318.411
where: short stacking energy: -132.353
Base-Backbone interact. energy: -1.516
local terms energy: -150.122293
where:
bonds (distance) C4'-P energy: -24.484
bonds (distance) P-C4' energy: -34.556
flat angles C4'-P-C4' energy: -33.368
flat angles P-C4'-P energy: -20.129
tors. eta vs tors. theta energy: -37.585
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: 8, replica: 7
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -424.960050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.960050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.315756 (E_RNA)
where:
Base-Base interactions energy: -301.134
where: short stacking energy: -101.040
Base-Backbone interact. energy: -0.691
local terms energy: -123.490929
where:
bonds (distance) C4'-P energy: -31.137
bonds (distance) P-C4' energy: -30.495
flat angles C4'-P-C4' energy: -27.262
flat angles P-C4'-P energy: -10.268
tors. eta vs tors. theta energy: -24.329
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: 9, replica: 2
=====================================
Write number: 475
Temperature: 1.300000
Total energy: -411.395635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.395635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.270489 (E_RNA)
where:
Base-Base interactions energy: -285.089
where: short stacking energy: -110.800
Base-Backbone interact. energy: 0.299
local terms energy: -127.480505
where:
bonds (distance) C4'-P energy: -24.343
bonds (distance) P-C4' energy: -31.363
flat angles C4'-P-C4' energy: -30.960
flat angles P-C4'-P energy: -18.151
tors. eta vs tors. theta energy: -22.664
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: 10, replica: 1
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -385.856968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.856968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.664772 (E_RNA)
where:
Base-Base interactions energy: -258.696
where: short stacking energy: -114.686
Base-Backbone interact. energy: -1.242
local terms energy: -126.726155
where:
bonds (distance) C4'-P energy: -27.421
bonds (distance) P-C4' energy: -27.871
flat angles C4'-P-C4' energy: -23.306
flat angles P-C4'-P energy: -17.208
tors. eta vs tors. theta energy: -30.920
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: 1, replica: 4
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -555.314485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.314485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.495531 (E_RNA)
where:
Base-Base interactions energy: -386.819
where: short stacking energy: -156.726
Base-Backbone interact. energy: 0.431
local terms energy: -171.108187
where:
bonds (distance) C4'-P energy: -26.721
bonds (distance) P-C4' energy: -39.486
flat angles C4'-P-C4' energy: -39.793
flat angles P-C4'-P energy: -24.533
tors. eta vs tors. theta energy: -40.577
Dist. restrs. and SS energy: 2.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -530.393544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.393544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.013653 (E_RNA)
where:
Base-Base interactions energy: -373.653
where: short stacking energy: -151.651
Base-Backbone interact. energy: -0.910
local terms energy: -157.450498
where:
bonds (distance) C4'-P energy: -29.019
bonds (distance) P-C4' energy: -36.721
flat angles C4'-P-C4' energy: -37.475
flat angles P-C4'-P energy: -14.923
tors. eta vs tors. theta energy: -39.313
Dist. restrs. and SS energy: 1.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 476
Temperature: 1.000000
Total energy: -501.426699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.426699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.497777 (E_RNA)
where:
Base-Base interactions energy: -340.230
where: short stacking energy: -142.527
Base-Backbone interact. energy: -0.894
local terms energy: -160.374274
where:
bonds (distance) C4'-P energy: -27.540
bonds (distance) P-C4' energy: -35.571
flat angles C4'-P-C4' energy: -33.919
flat angles P-C4'-P energy: -26.398
tors. eta vs tors. theta energy: -36.947
Dist. restrs. and SS energy: 0.071 (S_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: -498.768420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.768420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.741269 (E_RNA)
where:
Base-Base interactions energy: -337.856
where: short stacking energy: -126.616
Base-Backbone interact. energy: -1.783
local terms energy: -160.102296
where:
bonds (distance) C4'-P energy: -30.153
bonds (distance) P-C4' energy: -31.287
flat angles C4'-P-C4' energy: -35.403
flat angles P-C4'-P energy: -19.961
tors. eta vs tors. theta energy: -43.298
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: 5, replica: 8
=====================================
Write number: 476
Temperature: 1.100000
Total energy: -491.585759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.585759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.293491 (E_RNA)
where:
Base-Base interactions energy: -338.171
where: short stacking energy: -126.313
Base-Backbone interact. energy: -0.292
local terms energy: -153.829566
where:
bonds (distance) C4'-P energy: -31.622
bonds (distance) P-C4' energy: -33.177
flat angles C4'-P-C4' energy: -32.074
flat angles P-C4'-P energy: -21.235
tors. eta vs tors. theta energy: -35.722
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: 3
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -470.057528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.057528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.181589 (E_RNA)
where:
Base-Base interactions energy: -306.049
where: short stacking energy: -125.443
Base-Backbone interact. energy: -0.634
local terms energy: -163.498683
where:
bonds (distance) C4'-P energy: -28.172
bonds (distance) P-C4' energy: -33.680
flat angles C4'-P-C4' energy: -36.275
flat angles P-C4'-P energy: -28.228
tors. eta vs tors. theta energy: -37.144
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -435.664990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.664990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.490834 (E_RNA)
where:
Base-Base interactions energy: -306.625
where: short stacking energy: -123.210
Base-Backbone interact. energy: 0.045
local terms energy: -130.911010
where:
bonds (distance) C4'-P energy: -23.442
bonds (distance) P-C4' energy: -34.083
flat angles C4'-P-C4' energy: -24.958
flat angles P-C4'-P energy: -17.869
tors. eta vs tors. theta energy: -30.559
Dist. restrs. and SS energy: 1.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -444.755023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.755023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.839165 (E_RNA)
where:
Base-Base interactions energy: -302.348
where: short stacking energy: -117.602
Base-Backbone interact. energy: -1.068
local terms energy: -141.423166
where:
bonds (distance) C4'-P energy: -31.561
bonds (distance) P-C4' energy: -30.489
flat angles C4'-P-C4' energy: -34.588
flat angles P-C4'-P energy: -22.336
tors. eta vs tors. theta energy: -22.449
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -402.197985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.197985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.892871 (E_RNA)
where:
Base-Base interactions energy: -275.450
where: short stacking energy: -113.949
Base-Backbone interact. energy: 1.516
local terms energy: -128.959301
where:
bonds (distance) C4'-P energy: -29.850
bonds (distance) P-C4' energy: -33.316
flat angles C4'-P-C4' energy: -33.924
flat angles P-C4'-P energy: -10.528
tors. eta vs tors. theta energy: -21.340
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: 2
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -414.686178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.686178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.178676 (E_RNA)
where:
Base-Base interactions energy: -267.654
where: short stacking energy: -112.116
Base-Backbone interact. energy: -3.075
local terms energy: -144.449711
where:
bonds (distance) C4'-P energy: -29.412
bonds (distance) P-C4' energy: -32.271
flat angles C4'-P-C4' energy: -30.546
flat angles P-C4'-P energy: -19.599
tors. eta vs tors. theta energy: -32.621
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: 4
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -532.741615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.741615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.819357 (E_RNA)
where:
Base-Base interactions energy: -359.815
where: short stacking energy: -154.717
Base-Backbone interact. energy: -0.375
local terms energy: -173.629101
where:
bonds (distance) C4'-P energy: -31.742
bonds (distance) P-C4' energy: -34.132
flat angles C4'-P-C4' energy: -38.303
flat angles P-C4'-P energy: -25.236
tors. eta vs tors. theta energy: -44.215
Dist. restrs. and SS energy: 1.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 477
Temperature: 0.950000
Total energy: -512.956091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.956091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.113869 (E_RNA)
where:
Base-Base interactions energy: -356.273
where: short stacking energy: -143.290
Base-Backbone interact. energy: -0.084
local terms energy: -156.757639
where:
bonds (distance) C4'-P energy: -32.007
bonds (distance) P-C4' energy: -28.385
flat angles C4'-P-C4' energy: -35.275
flat angles P-C4'-P energy: -21.151
tors. eta vs tors. theta energy: -39.940
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: 10
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -496.329969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.329969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.231083 (E_RNA)
where:
Base-Base interactions energy: -340.914
where: short stacking energy: -135.596
Base-Backbone interact. energy: -1.620
local terms energy: -154.696686
where:
bonds (distance) C4'-P energy: -28.858
bonds (distance) P-C4' energy: -20.088
flat angles C4'-P-C4' energy: -35.522
flat angles P-C4'-P energy: -25.488
tors. eta vs tors. theta energy: -44.740
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -498.994992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.994992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.528040 (E_RNA)
where:
Base-Base interactions energy: -337.993
where: short stacking energy: -129.685
Base-Backbone interact. energy: -0.432
local terms energy: -161.103087
where:
bonds (distance) C4'-P energy: -33.394
bonds (distance) P-C4' energy: -36.962
flat angles C4'-P-C4' energy: -34.792
flat angles P-C4'-P energy: -16.749
tors. eta vs tors. theta energy: -39.208
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: 8
=====================================
Write number: 477
Temperature: 1.100000
Total energy: -481.615496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.615496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.818772 (E_RNA)
where:
Base-Base interactions energy: -335.689
where: short stacking energy: -126.955
Base-Backbone interact. energy: -1.370
local terms energy: -145.760094
where:
bonds (distance) C4'-P energy: -26.452
bonds (distance) P-C4' energy: -38.002
flat angles C4'-P-C4' energy: -26.328
flat angles P-C4'-P energy: -20.125
tors. eta vs tors. theta energy: -34.853
Dist. restrs. and SS energy: 1.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 477
Temperature: 1.150000
Total energy: -484.587779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.587779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.987616 (E_RNA)
where:
Base-Base interactions energy: -337.763
where: short stacking energy: -133.512
Base-Backbone interact. energy: -0.845
local terms energy: -146.379093
where:
bonds (distance) C4'-P energy: -31.036
bonds (distance) P-C4' energy: -21.466
flat angles C4'-P-C4' energy: -30.933
flat angles P-C4'-P energy: -25.287
tors. eta vs tors. theta energy: -37.657
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -473.051898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.051898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.886667 (E_RNA)
where:
Base-Base interactions energy: -328.848
where: short stacking energy: -136.180
Base-Backbone interact. energy: -0.619
local terms energy: -144.420002
where:
bonds (distance) C4'-P energy: -24.332
bonds (distance) P-C4' energy: -25.057
flat angles C4'-P-C4' energy: -36.406
flat angles P-C4'-P energy: -23.284
tors. eta vs tors. theta energy: -35.341
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: 477
Temperature: 1.250000
Total energy: -451.249663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.249663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.001944 (E_RNA)
where:
Base-Base interactions energy: -304.073
where: short stacking energy: -115.662
Base-Backbone interact. energy: 3.211
local terms energy: -151.140261
where:
bonds (distance) C4'-P energy: -32.073
bonds (distance) P-C4' energy: -30.728
flat angles C4'-P-C4' energy: -36.075
flat angles P-C4'-P energy: -20.863
tors. eta vs tors. theta energy: -31.401
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 477
Temperature: 1.300000
Total energy: -385.592239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.592239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.982336 (E_RNA)
where:
Base-Base interactions energy: -260.957
where: short stacking energy: -97.834
Base-Backbone interact. energy: -0.632
local terms energy: -127.394188
where:
bonds (distance) C4'-P energy: -32.409
bonds (distance) P-C4' energy: -31.206
flat angles C4'-P-C4' energy: -31.523
flat angles P-C4'-P energy: -14.833
tors. eta vs tors. theta energy: -17.423
Dist. restrs. and SS energy: 3.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -397.939187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.939187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.459087 (E_RNA)
where:
Base-Base interactions energy: -281.315
where: short stacking energy: -106.953
Base-Backbone interact. energy: -0.430
local terms energy: -116.713820
where:
bonds (distance) C4'-P energy: -17.723
bonds (distance) P-C4' energy: -34.143
flat angles C4'-P-C4' energy: -28.302
flat angles P-C4'-P energy: -15.219
tors. eta vs tors. theta energy: -21.327
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: 4
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -551.918592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.918592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.991974 (E_RNA)
where:
Base-Base interactions energy: -376.077
where: short stacking energy: -150.250
Base-Backbone interact. energy: 0.418
local terms energy: -177.333532
where:
bonds (distance) C4'-P energy: -32.332
bonds (distance) P-C4' energy: -32.316
flat angles C4'-P-C4' energy: -42.384
flat angles P-C4'-P energy: -23.427
tors. eta vs tors. theta energy: -46.874
Dist. restrs. and SS energy: 1.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -518.459381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.459381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.593065 (E_RNA)
where:
Base-Base interactions energy: -361.792
where: short stacking energy: -153.822
Base-Backbone interact. energy: 0.483
local terms energy: -157.284129
where:
bonds (distance) C4'-P energy: -27.157
bonds (distance) P-C4' energy: -33.863
flat angles C4'-P-C4' energy: -34.057
flat angles P-C4'-P energy: -25.776
tors. eta vs tors. theta energy: -36.431
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: 6
=====================================
Write number: 478
Temperature: 1.000000
Total energy: -502.575335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.575335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.911900 (E_RNA)
where:
Base-Base interactions energy: -346.546
where: short stacking energy: -147.924
Base-Backbone interact. energy: 0.963
local terms energy: -157.328291
where:
bonds (distance) C4'-P energy: -27.653
bonds (distance) P-C4' energy: -35.335
flat angles C4'-P-C4' energy: -35.877
flat angles P-C4'-P energy: -23.481
tors. eta vs tors. theta energy: -34.982
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: 10
=====================================
Write number: 478
Temperature: 1.050000
Total energy: -489.710671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.710671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.026723 (E_RNA)
where:
Base-Base interactions energy: -335.561
where: short stacking energy: -134.182
Base-Backbone interact. energy: -0.000
local terms energy: -154.465681
where:
bonds (distance) C4'-P energy: -32.673
bonds (distance) P-C4' energy: -29.778
flat angles C4'-P-C4' energy: -31.437
flat angles P-C4'-P energy: -25.343
tors. eta vs tors. theta energy: -35.235
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: 3
=====================================
Write number: 478
Temperature: 1.100000
Total energy: -487.239842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.239842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.859169 (E_RNA)
where:
Base-Base interactions energy: -340.160
where: short stacking energy: -129.876
Base-Backbone interact. energy: -0.139
local terms energy: -147.560763
where:
bonds (distance) C4'-P energy: -28.798
bonds (distance) P-C4' energy: -33.361
flat angles C4'-P-C4' energy: -29.375
flat angles P-C4'-P energy: -19.591
tors. eta vs tors. theta energy: -36.435
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: 6, replica: 8
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -474.127133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.127133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.756616 (E_RNA)
where:
Base-Base interactions energy: -324.825
where: short stacking energy: -133.669
Base-Backbone interact. energy: -0.183
local terms energy: -150.748360
where:
bonds (distance) C4'-P energy: -28.464
bonds (distance) P-C4' energy: -25.663
flat angles C4'-P-C4' energy: -35.217
flat angles P-C4'-P energy: -16.663
tors. eta vs tors. theta energy: -44.741
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: 7, replica: 7
=====================================
Write number: 478
Temperature: 1.200000
Total energy: -442.712773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.712773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.251603 (E_RNA)
where:
Base-Base interactions energy: -303.187
where: short stacking energy: -121.238
Base-Backbone interact. energy: 0.048
local terms energy: -140.112134
where:
bonds (distance) C4'-P energy: -27.171
bonds (distance) P-C4' energy: -23.255
flat angles C4'-P-C4' energy: -35.240
flat angles P-C4'-P energy: -18.416
tors. eta vs tors. theta energy: -36.030
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: 9
=====================================
Write number: 478
Temperature: 1.250000
Total energy: -443.032482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.032482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.867424 (E_RNA)
where:
Base-Base interactions energy: -312.298
where: short stacking energy: -124.339
Base-Backbone interact. energy: -0.073
local terms energy: -131.496463
where:
bonds (distance) C4'-P energy: -26.432
bonds (distance) P-C4' energy: -21.446
flat angles C4'-P-C4' energy: -26.984
flat angles P-C4'-P energy: -19.921
tors. eta vs tors. theta energy: -36.713
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: 9, replica: 2
=====================================
Write number: 478
Temperature: 1.300000
Total energy: -405.753370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.753370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.341401 (E_RNA)
where:
Base-Base interactions energy: -277.982
where: short stacking energy: -116.313
Base-Backbone interact. energy: -0.507
local terms energy: -127.851926
where:
bonds (distance) C4'-P energy: -26.517
bonds (distance) P-C4' energy: -25.038
flat angles C4'-P-C4' energy: -31.194
flat angles P-C4'-P energy: -15.184
tors. eta vs tors. theta energy: -29.919
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -351.539227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.539227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.289311 (E_RNA)
where:
Base-Base interactions energy: -235.358
where: short stacking energy: -86.825
Base-Backbone interact. energy: -0.892
local terms energy: -117.039075
where:
bonds (distance) C4'-P energy: -28.239
bonds (distance) P-C4' energy: -31.777
flat angles C4'-P-C4' energy: -22.271
flat angles P-C4'-P energy: -14.755
tors. eta vs tors. theta energy: -19.998
Dist. restrs. and SS energy: 1.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -547.794737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.794737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.027892 (E_RNA)
where:
Base-Base interactions energy: -370.566
where: short stacking energy: -150.623
Base-Backbone interact. energy: -1.865
local terms energy: -176.596869
where:
bonds (distance) C4'-P energy: -34.471
bonds (distance) P-C4' energy: -37.126
flat angles C4'-P-C4' energy: -36.181
flat angles P-C4'-P energy: -19.257
tors. eta vs tors. theta energy: -49.562
Dist. restrs. and SS energy: 1.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 479
Temperature: 0.950000
Total energy: -513.020290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.020290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.451046 (E_RNA)
where:
Base-Base interactions energy: -354.083
where: short stacking energy: -136.601
Base-Backbone interact. energy: -0.716
local terms energy: -158.652292
where:
bonds (distance) C4'-P energy: -26.568
bonds (distance) P-C4' energy: -33.143
flat angles C4'-P-C4' energy: -35.253
flat angles P-C4'-P energy: -22.082
tors. eta vs tors. theta energy: -41.607
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: 3, replica: 5
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -502.356915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.356915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.738075 (E_RNA)
where:
Base-Base interactions energy: -347.372
where: short stacking energy: -134.745
Base-Backbone interact. energy: -0.429
local terms energy: -154.937507
where:
bonds (distance) C4'-P energy: -32.818
bonds (distance) P-C4' energy: -30.526
flat angles C4'-P-C4' energy: -37.725
flat angles P-C4'-P energy: -14.619
tors. eta vs tors. theta energy: -39.249
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 479
Temperature: 1.050000
Total energy: -493.352325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.352325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.516526 (E_RNA)
where:
Base-Base interactions energy: -345.269
where: short stacking energy: -133.012
Base-Backbone interact. energy: -0.808
local terms energy: -147.439257
where:
bonds (distance) C4'-P energy: -32.923
bonds (distance) P-C4' energy: -31.304
flat angles C4'-P-C4' energy: -26.039
flat angles P-C4'-P energy: -22.015
tors. eta vs tors. theta energy: -35.158
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 479
Temperature: 1.100000
Total energy: -488.422133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.422133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.262058 (E_RNA)
where:
Base-Base interactions energy: -323.051
where: short stacking energy: -131.210
Base-Backbone interact. energy: 0.536
local terms energy: -166.747722
where:
bonds (distance) C4'-P energy: -31.106
bonds (distance) P-C4' energy: -31.844
flat angles C4'-P-C4' energy: -37.623
flat angles P-C4'-P energy: -23.741
tors. eta vs tors. theta energy: -42.433
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: 8
=====================================
Write number: 479
Temperature: 1.150000
Total energy: -483.574957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.574957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.538274 (E_RNA)
where:
Base-Base interactions energy: -334.580
where: short stacking energy: -137.297
Base-Backbone interact. energy: 1.253
local terms energy: -152.211439
where:
bonds (distance) C4'-P energy: -23.351
bonds (distance) P-C4' energy: -36.725
flat angles C4'-P-C4' energy: -35.056
flat angles P-C4'-P energy: -23.798
tors. eta vs tors. theta energy: -33.282
Dist. restrs. and SS energy: 1.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 479
Temperature: 1.200000
Total energy: -449.288402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.288402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.925390 (E_RNA)
where:
Base-Base interactions energy: -304.393
where: short stacking energy: -120.492
Base-Backbone interact. energy: 0.752
local terms energy: -146.284664
where:
bonds (distance) C4'-P energy: -32.472
bonds (distance) P-C4' energy: -35.896
flat angles C4'-P-C4' energy: -31.429
flat angles P-C4'-P energy: -16.312
tors. eta vs tors. theta energy: -30.176
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 479
Temperature: 1.250000
Total energy: -430.276659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.276659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.813413 (E_RNA)
where:
Base-Base interactions energy: -293.540
where: short stacking energy: -113.110
Base-Backbone interact. energy: -0.979
local terms energy: -136.294505
where:
bonds (distance) C4'-P energy: -27.518
bonds (distance) P-C4' energy: -23.906
flat angles C4'-P-C4' energy: -32.942
flat angles P-C4'-P energy: -23.479
tors. eta vs tors. theta energy: -28.449
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: 9
=====================================
Write number: 479
Temperature: 1.300000
Total energy: -442.358946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.358946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.284287 (E_RNA)
where:
Base-Base interactions energy: -305.739
where: short stacking energy: -118.608
Base-Backbone interact. energy: -1.076
local terms energy: -136.469929
where:
bonds (distance) C4'-P energy: -11.432
bonds (distance) P-C4' energy: -34.332
flat angles C4'-P-C4' energy: -35.719
flat angles P-C4'-P energy: -17.801
tors. eta vs tors. theta energy: -37.186
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -364.572218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.572218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.811146 (E_RNA)
where:
Base-Base interactions energy: -241.093
where: short stacking energy: -87.569
Base-Backbone interact. energy: 1.716
local terms energy: -129.434841
where:
bonds (distance) C4'-P energy: -25.496
bonds (distance) P-C4' energy: -36.562
flat angles C4'-P-C4' energy: -28.615
flat angles P-C4'-P energy: -14.584
tors. eta vs tors. theta energy: -24.177
Dist. restrs. and SS energy: 4.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -547.139869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.139869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.811553 (E_RNA)
where:
Base-Base interactions energy: -372.700
where: short stacking energy: -149.513
Base-Backbone interact. energy: -0.326
local terms energy: -174.785313
where:
bonds (distance) C4'-P energy: -29.557
bonds (distance) P-C4' energy: -32.218
flat angles C4'-P-C4' energy: -40.835
flat angles P-C4'-P energy: -26.003
tors. eta vs tors. theta energy: -46.172
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: 2, replica: 6
=====================================
Write number: 480
Temperature: 0.950000
Total energy: -510.233230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.233230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.036829 (E_RNA)
where:
Base-Base interactions energy: -362.376
where: short stacking energy: -136.642
Base-Backbone interact. energy: -0.875
local terms energy: -147.785111
where:
bonds (distance) C4'-P energy: -20.287
bonds (distance) P-C4' energy: -38.542
flat angles C4'-P-C4' energy: -30.451
flat angles P-C4'-P energy: -17.335
tors. eta vs tors. theta energy: -41.171
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: 3, replica: 5
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -512.013158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.013158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.107589 (E_RNA)
where:
Base-Base interactions energy: -359.236
where: short stacking energy: -151.300
Base-Backbone interact. energy: -0.224
local terms energy: -152.647838
where:
bonds (distance) C4'-P energy: -24.315
bonds (distance) P-C4' energy: -32.930
flat angles C4'-P-C4' energy: -33.316
flat angles P-C4'-P energy: -22.487
tors. eta vs tors. theta energy: -39.599
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 480
Temperature: 1.050000
Total energy: -504.915385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.915385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.336124 (E_RNA)
where:
Base-Base interactions energy: -353.922
where: short stacking energy: -140.188
Base-Backbone interact. energy: 1.652
local terms energy: -153.065304
where:
bonds (distance) C4'-P energy: -25.389
bonds (distance) P-C4' energy: -37.494
flat angles C4'-P-C4' energy: -29.169
flat angles P-C4'-P energy: -23.715
tors. eta vs tors. theta energy: -37.299
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: 8
=====================================
Write number: 480
Temperature: 1.100000
Total energy: -490.304305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.304305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.616880 (E_RNA)
where:
Base-Base interactions energy: -337.031
where: short stacking energy: -125.082
Base-Backbone interact. energy: -3.685
local terms energy: -149.900323
where:
bonds (distance) C4'-P energy: -28.501
bonds (distance) P-C4' energy: -31.976
flat angles C4'-P-C4' energy: -31.990
flat angles P-C4'-P energy: -19.731
tors. eta vs tors. theta energy: -37.701
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -478.538498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.538498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.848810 (E_RNA)
where:
Base-Base interactions energy: -325.058
where: short stacking energy: -129.453
Base-Backbone interact. energy: -0.881
local terms energy: -153.909658
where:
bonds (distance) C4'-P energy: -26.439
bonds (distance) P-C4' energy: -33.052
flat angles C4'-P-C4' energy: -30.334
flat angles P-C4'-P energy: -24.409
tors. eta vs tors. theta energy: -39.675
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: 7, replica: 2
=====================================
Write number: 480
Temperature: 1.200000
Total energy: -465.656559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.656559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.309245 (E_RNA)
where:
Base-Base interactions energy: -329.918
where: short stacking energy: -127.527
Base-Backbone interact. energy: 1.325
local terms energy: -137.716311
where:
bonds (distance) C4'-P energy: -28.232
bonds (distance) P-C4' energy: -27.582
flat angles C4'-P-C4' energy: -27.521
flat angles P-C4'-P energy: -22.433
tors. eta vs tors. theta energy: -31.948
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 480
Temperature: 1.250000
Total energy: -434.642172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.642172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.922441 (E_RNA)
where:
Base-Base interactions energy: -302.417
where: short stacking energy: -121.838
Base-Backbone interact. energy: 0.359
local terms energy: -132.864307
where:
bonds (distance) C4'-P energy: -30.916
bonds (distance) P-C4' energy: -29.082
flat angles C4'-P-C4' energy: -32.306
flat angles P-C4'-P energy: -20.018
tors. eta vs tors. theta energy: -20.542
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: 9
=====================================
Write number: 480
Temperature: 1.300000
Total energy: -420.608827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.608827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.894581 (E_RNA)
where:
Base-Base interactions energy: -296.451
where: short stacking energy: -108.176
Base-Backbone interact. energy: -0.734
local terms energy: -123.709617
where:
bonds (distance) C4'-P energy: -19.703
bonds (distance) P-C4' energy: -26.313
flat angles C4'-P-C4' energy: -28.810
flat angles P-C4'-P energy: -18.929
tors. eta vs tors. theta energy: -29.955
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: 10, replica: 1
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -358.566483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.566483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.822485 (E_RNA)
where:
Base-Base interactions energy: -230.742
where: short stacking energy: -97.624
Base-Backbone interact. energy: 2.740
local terms energy: -133.820116
where:
bonds (distance) C4'-P energy: -37.869
bonds (distance) P-C4' energy: -36.113
flat angles C4'-P-C4' energy: -23.436
flat angles P-C4'-P energy: -15.162
tors. eta vs tors. theta energy: -21.240
Dist. restrs. and SS energy: 3.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -545.561501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.561501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.573427 (E_RNA)
where:
Base-Base interactions energy: -371.995
where: short stacking energy: -149.097
Base-Backbone interact. energy: -0.770
local terms energy: -173.808012
where:
bonds (distance) C4'-P energy: -31.777
bonds (distance) P-C4' energy: -33.935
flat angles C4'-P-C4' energy: -36.755
flat angles P-C4'-P energy: -25.989
tors. eta vs tors. theta energy: -45.351
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: 2, replica: 5
=====================================
Write number: 481
Temperature: 0.950000
Total energy: -507.058362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.058362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.492774 (E_RNA)
where:
Base-Base interactions energy: -359.067
where: short stacking energy: -155.434
Base-Backbone interact. energy: 2.707
local terms energy: -151.132715
where:
bonds (distance) C4'-P energy: -25.702
bonds (distance) P-C4' energy: -31.022
flat angles C4'-P-C4' energy: -34.099
flat angles P-C4'-P energy: -19.624
tors. eta vs tors. theta energy: -40.686
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 481
Temperature: 1.000000
Total energy: -509.998378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.998378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.248580 (E_RNA)
where:
Base-Base interactions energy: -356.917
where: short stacking energy: -141.382
Base-Backbone interact. energy: -0.019
local terms energy: -153.312589
where:
bonds (distance) C4'-P energy: -31.264
bonds (distance) P-C4' energy: -28.706
flat angles C4'-P-C4' energy: -32.332
flat angles P-C4'-P energy: -21.776
tors. eta vs tors. theta energy: -39.235
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: 8
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -503.014951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.014951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.479521 (E_RNA)
where:
Base-Base interactions energy: -338.684
where: short stacking energy: -136.577
Base-Backbone interact. energy: -1.310
local terms energy: -163.484999
where:
bonds (distance) C4'-P energy: -26.865
bonds (distance) P-C4' energy: -37.382
flat angles C4'-P-C4' energy: -36.672
flat angles P-C4'-P energy: -21.023
tors. eta vs tors. theta energy: -41.543
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 481
Temperature: 1.100000
Total energy: -492.446745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.446745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.053732 (E_RNA)
where:
Base-Base interactions energy: -325.800
where: short stacking energy: -131.216
Base-Backbone interact. energy: -4.161
local terms energy: -163.091892
where:
bonds (distance) C4'-P energy: -33.318
bonds (distance) P-C4' energy: -31.295
flat angles C4'-P-C4' energy: -35.592
flat angles P-C4'-P energy: -21.987
tors. eta vs tors. theta energy: -40.900
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: 2
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -461.034895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.034895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.473720 (E_RNA)
where:
Base-Base interactions energy: -323.320
where: short stacking energy: -135.678
Base-Backbone interact. energy: -0.716
local terms energy: -137.437530
where:
bonds (distance) C4'-P energy: -26.709
bonds (distance) P-C4' energy: -29.267
flat angles C4'-P-C4' energy: -30.716
flat angles P-C4'-P energy: -16.910
tors. eta vs tors. theta energy: -33.835
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: 7, replica: 10
=====================================
Write number: 481
Temperature: 1.200000
Total energy: -444.559673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.559673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.074512 (E_RNA)
where:
Base-Base interactions energy: -315.029
where: short stacking energy: -114.404
Base-Backbone interact. energy: 0.665
local terms energy: -130.710616
where:
bonds (distance) C4'-P energy: -29.668
bonds (distance) P-C4' energy: -25.847
flat angles C4'-P-C4' energy: -26.196
flat angles P-C4'-P energy: -19.837
tors. eta vs tors. theta energy: -29.163
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -424.365354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.365354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.677108 (E_RNA)
where:
Base-Base interactions energy: -285.487
where: short stacking energy: -105.854
Base-Backbone interact. energy: -0.981
local terms energy: -138.209925
where:
bonds (distance) C4'-P energy: -25.103
bonds (distance) P-C4' energy: -40.416
flat angles C4'-P-C4' energy: -35.054
flat angles P-C4'-P energy: -15.567
tors. eta vs tors. theta energy: -22.071
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: 9, replica: 7
=====================================
Write number: 481
Temperature: 1.300000
Total energy: -408.178749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.178749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.952494 (E_RNA)
where:
Base-Base interactions energy: -281.264
where: short stacking energy: -114.433
Base-Backbone interact. energy: -0.288
local terms energy: -127.400634
where:
bonds (distance) C4'-P energy: -26.151
bonds (distance) P-C4' energy: -25.802
flat angles C4'-P-C4' energy: -28.846
flat angles P-C4'-P energy: -13.358
tors. eta vs tors. theta energy: -33.244
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: 1
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -364.340227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.340227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.941597 (E_RNA)
where:
Base-Base interactions energy: -250.503
where: short stacking energy: -107.312
Base-Backbone interact. energy: 1.585
local terms energy: -118.024242
where:
bonds (distance) C4'-P energy: -21.943
bonds (distance) P-C4' energy: -26.296
flat angles C4'-P-C4' energy: -27.167
flat angles P-C4'-P energy: -18.834
tors. eta vs tors. theta energy: -23.785
Dist. restrs. and SS energy: 2.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -535.005161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.005161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.119975 (E_RNA)
where:
Base-Base interactions energy: -368.081
where: short stacking energy: -155.239
Base-Backbone interact. energy: -0.190
local terms energy: -166.849038
where:
bonds (distance) C4'-P energy: -31.712
bonds (distance) P-C4' energy: -36.329
flat angles C4'-P-C4' energy: -36.493
flat angles P-C4'-P energy: -21.497
tors. eta vs tors. theta energy: -40.819
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 482
Temperature: 0.950000
Total energy: -543.725752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.725752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.388514 (E_RNA)
where:
Base-Base interactions energy: -373.495
where: short stacking energy: -144.608
Base-Backbone interact. energy: -0.906
local terms energy: -169.988344
where:
bonds (distance) C4'-P energy: -33.687
bonds (distance) P-C4' energy: -31.604
flat angles C4'-P-C4' energy: -40.923
flat angles P-C4'-P energy: -21.104
tors. eta vs tors. theta energy: -42.671
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: 6
=====================================
Write number: 482
Temperature: 1.000000
Total energy: -512.740064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.740064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.322846 (E_RNA)
where:
Base-Base interactions energy: -359.012
where: short stacking energy: -137.388
Base-Backbone interact. energy: -0.579
local terms energy: -153.731647
where:
bonds (distance) C4'-P energy: -31.049
bonds (distance) P-C4' energy: -33.091
flat angles C4'-P-C4' energy: -36.051
flat angles P-C4'-P energy: -18.979
tors. eta vs tors. theta energy: -34.562
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 482
Temperature: 1.050000
Total energy: -478.653519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.653519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.473304 (E_RNA)
where:
Base-Base interactions energy: -330.054
where: short stacking energy: -135.368
Base-Backbone interact. energy: -1.498
local terms energy: -147.920689
where:
bonds (distance) C4'-P energy: -23.412
bonds (distance) P-C4' energy: -30.456
flat angles C4'-P-C4' energy: -31.407
flat angles P-C4'-P energy: -21.528
tors. eta vs tors. theta energy: -41.118
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: 5, replica: 2
=====================================
Write number: 482
Temperature: 1.100000
Total energy: -490.425971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.425971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.674306 (E_RNA)
where:
Base-Base interactions energy: -345.383
where: short stacking energy: -133.788
Base-Backbone interact. energy: -2.420
local terms energy: -142.871407
where:
bonds (distance) C4'-P energy: -28.705
bonds (distance) P-C4' energy: -29.078
flat angles C4'-P-C4' energy: -32.594
flat angles P-C4'-P energy: -16.649
tors. eta vs tors. theta energy: -35.846
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: 6, replica: 3
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -470.537636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.537636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.770866 (E_RNA)
where:
Base-Base interactions energy: -321.648
where: short stacking energy: -126.911
Base-Backbone interact. energy: -0.298
local terms energy: -148.825394
where:
bonds (distance) C4'-P energy: -30.940
bonds (distance) P-C4' energy: -32.028
flat angles C4'-P-C4' energy: -35.568
flat angles P-C4'-P energy: -18.932
tors. eta vs tors. theta energy: -31.358
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 482
Temperature: 1.200000
Total energy: -433.934635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.934635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.542971 (E_RNA)
where:
Base-Base interactions energy: -294.287
where: short stacking energy: -116.905
Base-Backbone interact. energy: -0.809
local terms energy: -139.447543
where:
bonds (distance) C4'-P energy: -25.803
bonds (distance) P-C4' energy: -23.870
flat angles C4'-P-C4' energy: -32.174
flat angles P-C4'-P energy: -19.784
tors. eta vs tors. theta energy: -37.817
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 482
Temperature: 1.250000
Total energy: -431.521088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.521088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.767787 (E_RNA)
where:
Base-Base interactions energy: -299.596
where: short stacking energy: -117.008
Base-Backbone interact. energy: -0.014
local terms energy: -134.158407
where:
bonds (distance) C4'-P energy: -24.958
bonds (distance) P-C4' energy: -27.762
flat angles C4'-P-C4' energy: -27.302
flat angles P-C4'-P energy: -18.109
tors. eta vs tors. theta energy: -36.027
Dist. restrs. and SS energy: 2.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -411.186595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.186595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.594234 (E_RNA)
where:
Base-Base interactions energy: -287.382
where: short stacking energy: -115.206
Base-Backbone interact. energy: -1.596
local terms energy: -122.616168
where:
bonds (distance) C4'-P energy: -19.658
bonds (distance) P-C4' energy: -24.344
flat angles C4'-P-C4' energy: -32.167
flat angles P-C4'-P energy: -17.840
tors. eta vs tors. theta energy: -28.608
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -356.147765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.147765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.894279 (E_RNA)
where:
Base-Base interactions energy: -237.295
where: short stacking energy: -93.435
Base-Backbone interact. energy: 2.551
local terms energy: -123.151220
where:
bonds (distance) C4'-P energy: -24.464
bonds (distance) P-C4' energy: -24.996
flat angles C4'-P-C4' energy: -28.991
flat angles P-C4'-P energy: -19.676
tors. eta vs tors. theta energy: -25.023
Dist. restrs. and SS energy: 1.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -527.330851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.330851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.576986 (E_RNA)
where:
Base-Base interactions energy: -359.197
where: short stacking energy: -145.170
Base-Backbone interact. energy: -0.487
local terms energy: -167.893358
where:
bonds (distance) C4'-P energy: -36.185
bonds (distance) P-C4' energy: -28.062
flat angles C4'-P-C4' energy: -37.641
flat angles P-C4'-P energy: -26.076
tors. eta vs tors. theta energy: -39.930
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: 6
=====================================
Write number: 483
Temperature: 0.950000
Total energy: -506.587905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.587905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.139277 (E_RNA)
where:
Base-Base interactions energy: -342.825
where: short stacking energy: -134.568
Base-Backbone interact. energy: -0.975
local terms energy: -163.339171
where:
bonds (distance) C4'-P energy: -28.261
bonds (distance) P-C4' energy: -35.277
flat angles C4'-P-C4' energy: -39.352
flat angles P-C4'-P energy: -23.915
tors. eta vs tors. theta energy: -36.535
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 483
Temperature: 1.000000
Total energy: -531.718722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.718722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.871434 (E_RNA)
where:
Base-Base interactions energy: -375.999
where: short stacking energy: -149.901
Base-Backbone interact. energy: -1.628
local terms energy: -155.244137
where:
bonds (distance) C4'-P energy: -31.717
bonds (distance) P-C4' energy: -27.410
flat angles C4'-P-C4' energy: -40.040
flat angles P-C4'-P energy: -13.374
tors. eta vs tors. theta energy: -42.703
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: 4, replica: 2
=====================================
Write number: 483
Temperature: 1.050000
Total energy: -483.331257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.331257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.779585 (E_RNA)
where:
Base-Base interactions energy: -338.301
where: short stacking energy: -134.500
Base-Backbone interact. energy: 1.908
local terms energy: -147.386560
where:
bonds (distance) C4'-P energy: -28.580
bonds (distance) P-C4' energy: -29.086
flat angles C4'-P-C4' energy: -36.711
flat angles P-C4'-P energy: -19.157
tors. eta vs tors. theta energy: -33.852
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: 8
=====================================
Write number: 483
Temperature: 1.100000
Total energy: -484.651891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.651891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.042509 (E_RNA)
where:
Base-Base interactions energy: -321.297
where: short stacking energy: -127.410
Base-Backbone interact. energy: -1.456
local terms energy: -162.289753
where:
bonds (distance) C4'-P energy: -28.232
bonds (distance) P-C4' energy: -35.570
flat angles C4'-P-C4' energy: -34.954
flat angles P-C4'-P energy: -25.301
tors. eta vs tors. theta energy: -38.232
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 483
Temperature: 1.150000
Total energy: -478.912308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.912308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.411387 (E_RNA)
where:
Base-Base interactions energy: -328.047
where: short stacking energy: -122.811
Base-Backbone interact. energy: 3.130
local terms energy: -154.494441
where:
bonds (distance) C4'-P energy: -33.456
bonds (distance) P-C4' energy: -29.967
flat angles C4'-P-C4' energy: -28.376
flat angles P-C4'-P energy: -23.697
tors. eta vs tors. theta energy: -38.998
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: 9
=====================================
Write number: 483
Temperature: 1.200000
Total energy: -452.037248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.037248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.323267 (E_RNA)
where:
Base-Base interactions energy: -307.834
where: short stacking energy: -110.717
Base-Backbone interact. energy: 1.018
local terms energy: -145.507612
where:
bonds (distance) C4'-P energy: -31.850
bonds (distance) P-C4' energy: -25.745
flat angles C4'-P-C4' energy: -31.865
flat angles P-C4'-P energy: -16.479
tors. eta vs tors. theta energy: -39.569
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: 7
=====================================
Write number: 483
Temperature: 1.250000
Total energy: -429.878191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.878191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.278485 (E_RNA)
where:
Base-Base interactions energy: -295.374
where: short stacking energy: -110.525
Base-Backbone interact. energy: 1.798
local terms energy: -136.702824
where:
bonds (distance) C4'-P energy: -32.080
bonds (distance) P-C4' energy: -24.655
flat angles C4'-P-C4' energy: -28.228
flat angles P-C4'-P energy: -20.486
tors. eta vs tors. theta energy: -31.253
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: 9, replica: 10
=====================================
Write number: 483
Temperature: 1.300000
Total energy: -445.983676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.983676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.417250 (E_RNA)
where:
Base-Base interactions energy: -305.305
where: short stacking energy: -115.546
Base-Backbone interact. energy: -1.194
local terms energy: -139.918385
where:
bonds (distance) C4'-P energy: -30.953
bonds (distance) P-C4' energy: -24.967
flat angles C4'-P-C4' energy: -31.607
flat angles P-C4'-P energy: -23.995
tors. eta vs tors. theta energy: -28.396
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -344.947302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.947302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.755990 (E_RNA)
where:
Base-Base interactions energy: -211.487
where: short stacking energy: -97.754
Base-Backbone interact. energy: -1.387
local terms energy: -137.881968
where:
bonds (distance) C4'-P energy: -31.304
bonds (distance) P-C4' energy: -30.256
flat angles C4'-P-C4' energy: -26.755
flat angles P-C4'-P energy: -24.152
tors. eta vs tors. theta energy: -25.416
Dist. restrs. and SS energy: 5.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -537.763898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.763898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.041772 (E_RNA)
where:
Base-Base interactions energy: -368.128
where: short stacking energy: -148.677
Base-Backbone interact. energy: -1.478
local terms energy: -168.436138
where:
bonds (distance) C4'-P energy: -32.332
bonds (distance) P-C4' energy: -35.606
flat angles C4'-P-C4' energy: -36.585
flat angles P-C4'-P energy: -24.320
tors. eta vs tors. theta energy: -39.593
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: 5
=====================================
Write number: 484
Temperature: 0.950000
Total energy: -510.142158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.142158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.321171 (E_RNA)
where:
Base-Base interactions energy: -347.174
where: short stacking energy: -144.972
Base-Backbone interact. energy: 1.002
local terms energy: -164.149232
where:
bonds (distance) C4'-P energy: -30.294
bonds (distance) P-C4' energy: -35.857
flat angles C4'-P-C4' energy: -34.810
flat angles P-C4'-P energy: -25.524
tors. eta vs tors. theta energy: -37.665
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: 3, replica: 2
=====================================
Write number: 484
Temperature: 1.000000
Total energy: -506.961290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.961290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.267149 (E_RNA)
where:
Base-Base interactions energy: -353.693
where: short stacking energy: -135.982
Base-Backbone interact. energy: -0.123
local terms energy: -153.451301
where:
bonds (distance) C4'-P energy: -37.592
bonds (distance) P-C4' energy: -22.343
flat angles C4'-P-C4' energy: -32.903
flat angles P-C4'-P energy: -20.280
tors. eta vs tors. theta energy: -40.333
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: 4
=====================================
Write number: 484
Temperature: 1.050000
Total energy: -501.389427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.389427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.806523 (E_RNA)
where:
Base-Base interactions energy: -341.517
where: short stacking energy: -131.634
Base-Backbone interact. energy: -0.132
local terms energy: -160.157425
where:
bonds (distance) C4'-P energy: -26.300
bonds (distance) P-C4' energy: -36.561
flat angles C4'-P-C4' energy: -31.243
flat angles P-C4'-P energy: -22.892
tors. eta vs tors. theta energy: -43.161
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 484
Temperature: 1.100000
Total energy: -481.786139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.786139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.602008 (E_RNA)
where:
Base-Base interactions energy: -335.931
where: short stacking energy: -138.546
Base-Backbone interact. energy: -0.176
local terms energy: -146.494439
where:
bonds (distance) C4'-P energy: -27.503
bonds (distance) P-C4' energy: -30.043
flat angles C4'-P-C4' energy: -31.702
flat angles P-C4'-P energy: -20.533
tors. eta vs tors. theta energy: -36.713
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: 8
=====================================
Write number: 484
Temperature: 1.150000
Total energy: -477.905865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.905865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.393334 (E_RNA)
where:
Base-Base interactions energy: -325.091
where: short stacking energy: -121.299
Base-Backbone interact. energy: -0.635
local terms energy: -152.667409
where:
bonds (distance) C4'-P energy: -33.463
bonds (distance) P-C4' energy: -26.474
flat angles C4'-P-C4' energy: -32.150
flat angles P-C4'-P energy: -25.656
tors. eta vs tors. theta energy: -34.924
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: 7
=====================================
Write number: 484
Temperature: 1.200000
Total energy: -447.999141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.999141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.773989 (E_RNA)
where:
Base-Base interactions energy: -299.198
where: short stacking energy: -109.693
Base-Backbone interact. energy: 0.803
local terms energy: -150.378642
where:
bonds (distance) C4'-P energy: -35.636
bonds (distance) P-C4' energy: -34.072
flat angles C4'-P-C4' energy: -30.573
flat angles P-C4'-P energy: -18.985
tors. eta vs tors. theta energy: -31.112
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: 8, replica: 9
=====================================
Write number: 484
Temperature: 1.250000
Total energy: -427.862140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.862140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.984954 (E_RNA)
where:
Base-Base interactions energy: -289.850
where: short stacking energy: -109.829
Base-Backbone interact. energy: -0.870
local terms energy: -138.264956
where:
bonds (distance) C4'-P energy: -30.646
bonds (distance) P-C4' energy: -26.913
flat angles C4'-P-C4' energy: -29.519
flat angles P-C4'-P energy: -25.461
tors. eta vs tors. theta energy: -25.726
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: 9, replica: 10
=====================================
Write number: 484
Temperature: 1.300000
Total energy: -440.430688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.430688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.257293 (E_RNA)
where:
Base-Base interactions energy: -311.776
where: short stacking energy: -122.120
Base-Backbone interact. energy: 0.902
local terms energy: -130.383118
where:
bonds (distance) C4'-P energy: -20.130
bonds (distance) P-C4' energy: -32.356
flat angles C4'-P-C4' energy: -32.772
flat angles P-C4'-P energy: -14.229
tors. eta vs tors. theta energy: -30.896
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: 10, replica: 1
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -391.854121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.854121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.417765 (E_RNA)
where:
Base-Base interactions energy: -269.297
where: short stacking energy: -98.011
Base-Backbone interact. energy: 0.756
local terms energy: -123.877469
where:
bonds (distance) C4'-P energy: -26.671
bonds (distance) P-C4' energy: -25.514
flat angles C4'-P-C4' energy: -32.634
flat angles P-C4'-P energy: -13.952
tors. eta vs tors. theta energy: -25.105
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -532.415371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.415371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.020611 (E_RNA)
where:
Base-Base interactions energy: -369.898
where: short stacking energy: -148.245
Base-Backbone interact. energy: -0.568
local terms energy: -162.554488
where:
bonds (distance) C4'-P energy: -33.803
bonds (distance) P-C4' energy: -30.668
flat angles C4'-P-C4' energy: -33.755
flat angles P-C4'-P energy: -19.476
tors. eta vs tors. theta energy: -44.853
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: 5
=====================================
Write number: 485
Temperature: 0.950000
Total energy: -531.634702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.634702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.695511 (E_RNA)
where:
Base-Base interactions energy: -370.609
where: short stacking energy: -155.404
Base-Backbone interact. energy: 3.715
local terms energy: -164.801926
where:
bonds (distance) C4'-P energy: -28.604
bonds (distance) P-C4' energy: -31.826
flat angles C4'-P-C4' energy: -33.872
flat angles P-C4'-P energy: -25.673
tors. eta vs tors. theta energy: -44.828
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 485
Temperature: 1.000000
Total energy: -493.297334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.297334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.636027 (E_RNA)
where:
Base-Base interactions energy: -329.371
where: short stacking energy: -141.353
Base-Backbone interact. energy: 0.166
local terms energy: -164.431197
where:
bonds (distance) C4'-P energy: -35.241
bonds (distance) P-C4' energy: -27.019
flat angles C4'-P-C4' energy: -36.702
flat angles P-C4'-P energy: -24.063
tors. eta vs tors. theta energy: -41.406
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: 4
=====================================
Write number: 485
Temperature: 1.050000
Total energy: -500.755951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.755951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.412892 (E_RNA)
where:
Base-Base interactions energy: -337.783
where: short stacking energy: -127.565
Base-Backbone interact. energy: -2.469
local terms energy: -161.160530
where:
bonds (distance) C4'-P energy: -33.089
bonds (distance) P-C4' energy: -33.645
flat angles C4'-P-C4' energy: -33.190
flat angles P-C4'-P energy: -23.401
tors. eta vs tors. theta energy: -37.836
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: 3
=====================================
Write number: 485
Temperature: 1.100000
Total energy: -504.706255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.706255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.004315 (E_RNA)
where:
Base-Base interactions energy: -351.874
where: short stacking energy: -138.650
Base-Backbone interact. energy: -0.898
local terms energy: -152.232393
where:
bonds (distance) C4'-P energy: -25.645
bonds (distance) P-C4' energy: -32.289
flat angles C4'-P-C4' energy: -33.496
flat angles P-C4'-P energy: -24.337
tors. eta vs tors. theta energy: -36.466
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 485
Temperature: 1.150000
Total energy: -448.722739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.722739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.984220 (E_RNA)
where:
Base-Base interactions energy: -326.604
where: short stacking energy: -124.413
Base-Backbone interact. energy: 0.383
local terms energy: -124.763306
where:
bonds (distance) C4'-P energy: -26.392
bonds (distance) P-C4' energy: -23.410
flat angles C4'-P-C4' energy: -30.362
flat angles P-C4'-P energy: -16.034
tors. eta vs tors. theta energy: -28.565
Dist. restrs. and SS energy: 2.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 485
Temperature: 1.200000
Total energy: -475.039953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.039953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.664859 (E_RNA)
where:
Base-Base interactions energy: -328.342
where: short stacking energy: -132.680
Base-Backbone interact. energy: 0.182
local terms energy: -147.504268
where:
bonds (distance) C4'-P energy: -24.240
bonds (distance) P-C4' energy: -31.645
flat angles C4'-P-C4' energy: -28.072
flat angles P-C4'-P energy: -26.873
tors. eta vs tors. theta energy: -36.674
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 485
Temperature: 1.250000
Total energy: -416.410141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.410141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.219812 (E_RNA)
where:
Base-Base interactions energy: -287.238
where: short stacking energy: -106.681
Base-Backbone interact. energy: -1.264
local terms energy: -128.717981
where:
bonds (distance) C4'-P energy: -26.812
bonds (distance) P-C4' energy: -31.075
flat angles C4'-P-C4' energy: -27.680
flat angles P-C4'-P energy: -20.131
tors. eta vs tors. theta energy: -23.020
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: 9
=====================================
Write number: 485
Temperature: 1.300000
Total energy: -438.910830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.910830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.171056 (E_RNA)
where:
Base-Base interactions energy: -297.448
where: short stacking energy: -116.526
Base-Backbone interact. energy: -1.555
local terms energy: -141.168259
where:
bonds (distance) C4'-P energy: -26.950
bonds (distance) P-C4' energy: -33.317
flat angles C4'-P-C4' energy: -31.799
flat angles P-C4'-P energy: -20.328
tors. eta vs tors. theta energy: -28.773
Dist. restrs. and SS energy: 1.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -389.620462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.620462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.296202 (E_RNA)
where:
Base-Base interactions energy: -264.273
where: short stacking energy: -95.228
Base-Backbone interact. energy: 1.919
local terms energy: -127.942164
where:
bonds (distance) C4'-P energy: -18.910
bonds (distance) P-C4' energy: -34.247
flat angles C4'-P-C4' energy: -33.077
flat angles P-C4'-P energy: -21.672
tors. eta vs tors. theta energy: -20.036
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: 1, replica: 5
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -532.457548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.457548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.506334 (E_RNA)
where:
Base-Base interactions energy: -373.159
where: short stacking energy: -162.005
Base-Backbone interact. energy: -0.628
local terms energy: -158.719639
where:
bonds (distance) C4'-P energy: -30.493
bonds (distance) P-C4' energy: -30.759
flat angles C4'-P-C4' energy: -34.881
flat angles P-C4'-P energy: -17.945
tors. eta vs tors. theta energy: -44.641
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 486
Temperature: 0.950000
Total energy: -530.223513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.223513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.506522 (E_RNA)
where:
Base-Base interactions energy: -358.707
where: short stacking energy: -147.009
Base-Backbone interact. energy: -1.200
local terms energy: -170.599717
where:
bonds (distance) C4'-P energy: -35.338
bonds (distance) P-C4' energy: -33.638
flat angles C4'-P-C4' energy: -36.210
flat angles P-C4'-P energy: -19.424
tors. eta vs tors. theta energy: -45.990
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: 2
=====================================
Write number: 486
Temperature: 1.000000
Total energy: -514.003756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.003756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.166634 (E_RNA)
where:
Base-Base interactions energy: -344.321
where: short stacking energy: -138.032
Base-Backbone interact. energy: -1.075
local terms energy: -168.770959
where:
bonds (distance) C4'-P energy: -37.069
bonds (distance) P-C4' energy: -34.369
flat angles C4'-P-C4' energy: -32.703
flat angles P-C4'-P energy: -23.836
tors. eta vs tors. theta energy: -40.794
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 486
Temperature: 1.050000
Total energy: -503.808515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.808515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.669200 (E_RNA)
where:
Base-Base interactions energy: -346.247
where: short stacking energy: -133.921
Base-Backbone interact. energy: -1.337
local terms energy: -157.085201
where:
bonds (distance) C4'-P energy: -28.502
bonds (distance) P-C4' energy: -30.921
flat angles C4'-P-C4' energy: -34.709
flat angles P-C4'-P energy: -23.872
tors. eta vs tors. theta energy: -39.080
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 486
Temperature: 1.100000
Total energy: -483.550591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.550591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.038149 (E_RNA)
where:
Base-Base interactions energy: -340.848
where: short stacking energy: -132.008
Base-Backbone interact. energy: 0.057
local terms energy: -143.246926
where:
bonds (distance) C4'-P energy: -28.250
bonds (distance) P-C4' energy: -30.941
flat angles C4'-P-C4' energy: -30.815
flat angles P-C4'-P energy: -18.891
tors. eta vs tors. theta energy: -34.350
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 486
Temperature: 1.150000
Total energy: -449.344037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.344037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.382315 (E_RNA)
where:
Base-Base interactions energy: -312.126
where: short stacking energy: -121.439
Base-Backbone interact. energy: -1.530
local terms energy: -136.726357
where:
bonds (distance) C4'-P energy: -30.373
bonds (distance) P-C4' energy: -30.411
flat angles C4'-P-C4' energy: -31.155
flat angles P-C4'-P energy: -19.953
tors. eta vs tors. theta energy: -24.834
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: 7, replica: 10
=====================================
Write number: 486
Temperature: 1.200000
Total energy: -436.484090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.484090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.088149 (E_RNA)
where:
Base-Base interactions energy: -312.033
where: short stacking energy: -120.912
Base-Backbone interact. energy: 0.123
local terms energy: -125.177754
where:
bonds (distance) C4'-P energy: -30.881
bonds (distance) P-C4' energy: -17.309
flat angles C4'-P-C4' energy: -23.037
flat angles P-C4'-P energy: -22.877
tors. eta vs tors. theta energy: -31.074
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: 8, replica: 8
=====================================
Write number: 486
Temperature: 1.250000
Total energy: -441.040342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.040342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.862361 (E_RNA)
where:
Base-Base interactions energy: -301.393
where: short stacking energy: -115.179
Base-Backbone interact. energy: -2.032
local terms energy: -138.437938
where:
bonds (distance) C4'-P energy: -20.853
bonds (distance) P-C4' energy: -30.617
flat angles C4'-P-C4' energy: -31.595
flat angles P-C4'-P energy: -21.696
tors. eta vs tors. theta energy: -33.677
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: 1
=====================================
Write number: 486
Temperature: 1.300000
Total energy: -409.488059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.488059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.279065 (E_RNA)
where:
Base-Base interactions energy: -286.795
where: short stacking energy: -112.199
Base-Backbone interact. energy: 1.145
local terms energy: -124.629104
where:
bonds (distance) C4'-P energy: -23.412
bonds (distance) P-C4' energy: -27.451
flat angles C4'-P-C4' energy: -30.901
flat angles P-C4'-P energy: -10.670
tors. eta vs tors. theta energy: -32.195
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -411.269580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.269580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.881714 (E_RNA)
where:
Base-Base interactions energy: -279.956
where: short stacking energy: -99.953
Base-Backbone interact. energy: 0.101
local terms energy: -132.026469
where:
bonds (distance) C4'-P energy: -29.460
bonds (distance) P-C4' energy: -22.590
flat angles C4'-P-C4' energy: -24.713
flat angles P-C4'-P energy: -24.172
tors. eta vs tors. theta energy: -31.091
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: 1, replica: 5
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -529.117728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.117728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.244387 (E_RNA)
where:
Base-Base interactions energy: -351.784
where: short stacking energy: -158.627
Base-Backbone interact. energy: -0.967
local terms energy: -176.493070
where:
bonds (distance) C4'-P energy: -42.187
bonds (distance) P-C4' energy: -31.651
flat angles C4'-P-C4' energy: -34.114
flat angles P-C4'-P energy: -26.723
tors. eta vs tors. theta energy: -41.819
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: 2
=====================================
Write number: 487
Temperature: 0.950000
Total energy: -510.040896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.040896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.310765 (E_RNA)
where:
Base-Base interactions energy: -354.487
where: short stacking energy: -137.928
Base-Backbone interact. energy: -0.336
local terms energy: -155.488315
where:
bonds (distance) C4'-P energy: -33.489
bonds (distance) P-C4' energy: -34.712
flat angles C4'-P-C4' energy: -34.179
flat angles P-C4'-P energy: -16.212
tors. eta vs tors. theta energy: -36.896
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: 6
=====================================
Write number: 487
Temperature: 1.000000
Total energy: -513.148825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.148825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.495205 (E_RNA)
where:
Base-Base interactions energy: -362.515
where: short stacking energy: -148.977
Base-Backbone interact. energy: -1.032
local terms energy: -149.947986
where:
bonds (distance) C4'-P energy: -26.178
bonds (distance) P-C4' energy: -36.809
flat angles C4'-P-C4' energy: -28.221
flat angles P-C4'-P energy: -20.808
tors. eta vs tors. theta energy: -37.932
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 487
Temperature: 1.050000
Total energy: -509.292257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.292257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.783526 (E_RNA)
where:
Base-Base interactions energy: -359.237
where: short stacking energy: -140.769
Base-Backbone interact. energy: 0.147
local terms energy: -150.693196
where:
bonds (distance) C4'-P energy: -31.078
bonds (distance) P-C4' energy: -34.458
flat angles C4'-P-C4' energy: -30.201
flat angles P-C4'-P energy: -20.717
tors. eta vs tors. theta energy: -34.240
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 487
Temperature: 1.100000
Total energy: -474.965405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.965405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.723661 (E_RNA)
where:
Base-Base interactions energy: -327.547
where: short stacking energy: -134.399
Base-Backbone interact. energy: -0.063
local terms energy: -148.113162
where:
bonds (distance) C4'-P energy: -32.246
bonds (distance) P-C4' energy: -22.461
flat angles C4'-P-C4' energy: -34.945
flat angles P-C4'-P energy: -19.119
tors. eta vs tors. theta energy: -39.342
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: 7
=====================================
Write number: 487
Temperature: 1.150000
Total energy: -470.694034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.694034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.693997 (E_RNA)
where:
Base-Base interactions energy: -319.958
where: short stacking energy: -131.142
Base-Backbone interact. energy: -0.755
local terms energy: -150.980754
where:
bonds (distance) C4'-P energy: -31.330
bonds (distance) P-C4' energy: -33.365
flat angles C4'-P-C4' energy: -37.259
flat angles P-C4'-P energy: -12.315
tors. eta vs tors. theta energy: -36.712
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: 10
=====================================
Write number: 487
Temperature: 1.200000
Total energy: -464.279086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.279086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.497499 (E_RNA)
where:
Base-Base interactions energy: -321.173
where: short stacking energy: -121.878
Base-Backbone interact. energy: 0.259
local terms energy: -143.583425
where:
bonds (distance) C4'-P energy: -33.073
bonds (distance) P-C4' energy: -26.204
flat angles C4'-P-C4' energy: -28.929
flat angles P-C4'-P energy: -21.671
tors. eta vs tors. theta energy: -33.708
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 487
Temperature: 1.250000
Total energy: -461.055848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.055848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.506223 (E_RNA)
where:
Base-Base interactions energy: -317.606
where: short stacking energy: -123.633
Base-Backbone interact. energy: 0.042
local terms energy: -143.941970
where:
bonds (distance) C4'-P energy: -13.655
bonds (distance) P-C4' energy: -29.333
flat angles C4'-P-C4' energy: -31.233
flat angles P-C4'-P energy: -26.194
tors. eta vs tors. theta energy: -43.527
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 487
Temperature: 1.300000
Total energy: -431.493720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.493720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.101281 (E_RNA)
where:
Base-Base interactions energy: -304.981
where: short stacking energy: -125.172
Base-Backbone interact. energy: -1.168
local terms energy: -125.952227
where:
bonds (distance) C4'-P energy: -11.474
bonds (distance) P-C4' energy: -31.305
flat angles C4'-P-C4' energy: -28.296
flat angles P-C4'-P energy: -17.391
tors. eta vs tors. theta energy: -37.486
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: 9
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -400.201301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.201301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.568836 (E_RNA)
where:
Base-Base interactions energy: -287.691
where: short stacking energy: -109.174
Base-Backbone interact. energy: 2.084
local terms energy: -114.961986
where:
bonds (distance) C4'-P energy: -22.900
bonds (distance) P-C4' energy: -27.222
flat angles C4'-P-C4' energy: -29.934
flat angles P-C4'-P energy: -11.591
tors. eta vs tors. theta energy: -23.315
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: 1, replica: 2
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -533.256273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.256273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.817396 (E_RNA)
where:
Base-Base interactions energy: -369.363
where: short stacking energy: -160.152
Base-Backbone interact. energy: 1.747
local terms energy: -166.201138
where:
bonds (distance) C4'-P energy: -31.897
bonds (distance) P-C4' energy: -31.765
flat angles C4'-P-C4' energy: -35.079
flat angles P-C4'-P energy: -24.713
tors. eta vs tors. theta energy: -42.746
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 488
Temperature: 0.950000
Total energy: -532.750817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.750817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.900878 (E_RNA)
where:
Base-Base interactions energy: -372.506
where: short stacking energy: -150.893
Base-Backbone interact. energy: 0.881
local terms energy: -161.275827
where:
bonds (distance) C4'-P energy: -32.009
bonds (distance) P-C4' energy: -30.105
flat angles C4'-P-C4' energy: -36.172
flat angles P-C4'-P energy: -24.277
tors. eta vs tors. theta energy: -38.713
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: 6
=====================================
Write number: 488
Temperature: 1.000000
Total energy: -519.247472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.247472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.293208 (E_RNA)
where:
Base-Base interactions energy: -359.126
where: short stacking energy: -146.437
Base-Backbone interact. energy: -1.402
local terms energy: -159.765190
where:
bonds (distance) C4'-P energy: -26.338
bonds (distance) P-C4' energy: -35.966
flat angles C4'-P-C4' energy: -30.921
flat angles P-C4'-P energy: -26.090
tors. eta vs tors. theta energy: -40.451
Dist. restrs. and SS energy: 1.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 488
Temperature: 1.050000
Total energy: -493.468465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.468465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.940993 (E_RNA)
where:
Base-Base interactions energy: -349.317
where: short stacking energy: -142.720
Base-Backbone interact. energy: -1.174
local terms energy: -143.450319
where:
bonds (distance) C4'-P energy: -29.057
bonds (distance) P-C4' energy: -26.948
flat angles C4'-P-C4' energy: -33.488
flat angles P-C4'-P energy: -16.492
tors. eta vs tors. theta energy: -37.466
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 488
Temperature: 1.100000
Total energy: -492.936370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.936370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.253135 (E_RNA)
where:
Base-Base interactions energy: -333.864
where: short stacking energy: -127.308
Base-Backbone interact. energy: -1.107
local terms energy: -159.282730
where:
bonds (distance) C4'-P energy: -23.802
bonds (distance) P-C4' energy: -34.642
flat angles C4'-P-C4' energy: -35.570
flat angles P-C4'-P energy: -23.528
tors. eta vs tors. theta energy: -41.741
Dist. restrs. and SS energy: 1.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 488
Temperature: 1.150000
Total energy: -472.658170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.658170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.867345 (E_RNA)
where:
Base-Base interactions energy: -325.462
where: short stacking energy: -133.082
Base-Backbone interact. energy: -0.319
local terms energy: -149.086464
where:
bonds (distance) C4'-P energy: -29.809
bonds (distance) P-C4' energy: -25.952
flat angles C4'-P-C4' energy: -31.028
flat angles P-C4'-P energy: -22.537
tors. eta vs tors. theta energy: -39.760
Dist. restrs. and SS energy: 2.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 488
Temperature: 1.200000
Total energy: -451.694289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.694289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.204887 (E_RNA)
where:
Base-Base interactions energy: -295.841
where: short stacking energy: -117.852
Base-Backbone interact. energy: -0.463
local terms energy: -155.900652
where:
bonds (distance) C4'-P energy: -31.680
bonds (distance) P-C4' energy: -31.001
flat angles C4'-P-C4' energy: -33.276
flat angles P-C4'-P energy: -24.468
tors. eta vs tors. theta energy: -35.476
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 488
Temperature: 1.250000
Total energy: -438.957019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.957019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.461752 (E_RNA)
where:
Base-Base interactions energy: -306.206
where: short stacking energy: -121.514
Base-Backbone interact. energy: 1.870
local terms energy: -136.125325
where:
bonds (distance) C4'-P energy: -25.227
bonds (distance) P-C4' energy: -30.121
flat angles C4'-P-C4' energy: -29.703
flat angles P-C4'-P energy: -18.445
tors. eta vs tors. theta energy: -32.629
Dist. restrs. and SS energy: 1.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 488
Temperature: 1.300000
Total energy: -420.627995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.627995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.839698 (E_RNA)
where:
Base-Base interactions energy: -301.175
where: short stacking energy: -116.937
Base-Backbone interact. energy: 3.758
local terms energy: -123.422070
where:
bonds (distance) C4'-P energy: -21.828
bonds (distance) P-C4' energy: -33.829
flat angles C4'-P-C4' energy: -18.187
flat angles P-C4'-P energy: -20.477
tors. eta vs tors. theta energy: -29.102
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: 9
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -401.416906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.416906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.023270 (E_RNA)
where:
Base-Base interactions energy: -281.931
where: short stacking energy: -106.060
Base-Backbone interact. energy: -0.556
local terms energy: -120.535525
where:
bonds (distance) C4'-P energy: -25.366
bonds (distance) P-C4' energy: -34.754
flat angles C4'-P-C4' energy: -16.755
flat angles P-C4'-P energy: -20.103
tors. eta vs tors. theta energy: -23.558
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: 2
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -540.237266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.237266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.251253 (E_RNA)
where:
Base-Base interactions energy: -377.448
where: short stacking energy: -144.120
Base-Backbone interact. energy: -0.418
local terms energy: -162.385494
where:
bonds (distance) C4'-P energy: -31.809
bonds (distance) P-C4' energy: -34.891
flat angles C4'-P-C4' energy: -32.416
flat angles P-C4'-P energy: -24.674
tors. eta vs tors. theta energy: -38.595
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 489
Temperature: 0.950000
Total energy: -531.449074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.449074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.082521 (E_RNA)
where:
Base-Base interactions energy: -365.566
where: short stacking energy: -144.477
Base-Backbone interact. energy: -1.303
local terms energy: -165.213867
where:
bonds (distance) C4'-P energy: -28.439
bonds (distance) P-C4' energy: -35.616
flat angles C4'-P-C4' energy: -38.636
flat angles P-C4'-P energy: -22.731
tors. eta vs tors. theta energy: -39.792
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 489
Temperature: 1.000000
Total energy: -509.328698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.328698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.396578 (E_RNA)
where:
Base-Base interactions energy: -347.142
where: short stacking energy: -140.424
Base-Backbone interact. energy: -0.145
local terms energy: -162.108861
where:
bonds (distance) C4'-P energy: -36.504
bonds (distance) P-C4' energy: -33.922
flat angles C4'-P-C4' energy: -37.601
flat angles P-C4'-P energy: -21.168
tors. eta vs tors. theta energy: -32.914
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 489
Temperature: 1.050000
Total energy: -510.106024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.106024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.541240 (E_RNA)
where:
Base-Base interactions energy: -355.344
where: short stacking energy: -139.723
Base-Backbone interact. energy: -0.736
local terms energy: -155.460986
where:
bonds (distance) C4'-P energy: -35.729
bonds (distance) P-C4' energy: -26.475
flat angles C4'-P-C4' energy: -36.266
flat angles P-C4'-P energy: -18.287
tors. eta vs tors. theta energy: -38.705
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: 5, replica: 3
=====================================
Write number: 489
Temperature: 1.100000
Total energy: -490.367839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.367839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.522234 (E_RNA)
where:
Base-Base interactions energy: -338.605
where: short stacking energy: -133.210
Base-Backbone interact. energy: -0.459
local terms energy: -151.458219
where:
bonds (distance) C4'-P energy: -24.997
bonds (distance) P-C4' energy: -34.982
flat angles C4'-P-C4' energy: -33.150
flat angles P-C4'-P energy: -24.432
tors. eta vs tors. theta energy: -33.898
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: 6, replica: 8
=====================================
Write number: 489
Temperature: 1.150000
Total energy: -475.999494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.999494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.395637 (E_RNA)
where:
Base-Base interactions energy: -321.571
where: short stacking energy: -125.547
Base-Backbone interact. energy: -0.019
local terms energy: -154.805602
where:
bonds (distance) C4'-P energy: -29.393
bonds (distance) P-C4' energy: -34.754
flat angles C4'-P-C4' energy: -34.449
flat angles P-C4'-P energy: -19.998
tors. eta vs tors. theta energy: -36.211
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 489
Temperature: 1.200000
Total energy: -443.093436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.093436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.682917 (E_RNA)
where:
Base-Base interactions energy: -303.349
where: short stacking energy: -127.097
Base-Backbone interact. energy: -2.384
local terms energy: -137.949693
where:
bonds (distance) C4'-P energy: -22.731
bonds (distance) P-C4' energy: -30.055
flat angles C4'-P-C4' energy: -26.851
flat angles P-C4'-P energy: -21.723
tors. eta vs tors. theta energy: -36.590
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 489
Temperature: 1.250000
Total energy: -434.292078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.292078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.385093 (E_RNA)
where:
Base-Base interactions energy: -300.802
where: short stacking energy: -125.739
Base-Backbone interact. energy: -0.967
local terms energy: -132.616412
where:
bonds (distance) C4'-P energy: -29.793
bonds (distance) P-C4' energy: -28.236
flat angles C4'-P-C4' energy: -27.833
flat angles P-C4'-P energy: -14.199
tors. eta vs tors. theta energy: -32.555
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: 9, replica: 10
=====================================
Write number: 489
Temperature: 1.300000
Total energy: -443.785472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.785472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.016973 (E_RNA)
where:
Base-Base interactions energy: -311.591
where: short stacking energy: -121.104
Base-Backbone interact. energy: -0.356
local terms energy: -132.070154
where:
bonds (distance) C4'-P energy: -22.407
bonds (distance) P-C4' energy: -28.421
flat angles C4'-P-C4' energy: -26.077
flat angles P-C4'-P energy: -19.285
tors. eta vs tors. theta energy: -35.879
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: 10, replica: 9
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -417.373330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.373330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.677998 (E_RNA)
where:
Base-Base interactions energy: -282.449
where: short stacking energy: -114.690
Base-Backbone interact. energy: 0.637
local terms energy: -136.866486
where:
bonds (distance) C4'-P energy: -31.530
bonds (distance) P-C4' energy: -25.611
flat angles C4'-P-C4' energy: -30.548
flat angles P-C4'-P energy: -24.443
tors. eta vs tors. theta energy: -24.733
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: 2
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -549.323334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.323334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.446125 (E_RNA)
where:
Base-Base interactions energy: -382.638
where: short stacking energy: -161.237
Base-Backbone interact. energy: -0.779
local terms energy: -166.028778
where:
bonds (distance) C4'-P energy: -34.115
bonds (distance) P-C4' energy: -28.581
flat angles C4'-P-C4' energy: -34.082
flat angles P-C4'-P energy: -23.327
tors. eta vs tors. theta energy: -45.923
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: 6
=====================================
Write number: 490
Temperature: 0.950000
Total energy: -539.757099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.757099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.597523 (E_RNA)
where:
Base-Base interactions energy: -369.825
where: short stacking energy: -156.906
Base-Backbone interact. energy: -0.736
local terms energy: -170.036344
where:
bonds (distance) C4'-P energy: -32.914
bonds (distance) P-C4' energy: -34.582
flat angles C4'-P-C4' energy: -34.970
flat angles P-C4'-P energy: -23.759
tors. eta vs tors. theta energy: -43.811
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 490
Temperature: 1.000000
Total energy: -516.059456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.059456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.732875 (E_RNA)
where:
Base-Base interactions energy: -352.981
where: short stacking energy: -148.849
Base-Backbone interact. energy: 0.853
local terms energy: -164.605015
where:
bonds (distance) C4'-P energy: -33.659
bonds (distance) P-C4' energy: -34.033
flat angles C4'-P-C4' energy: -32.248
flat angles P-C4'-P energy: -26.895
tors. eta vs tors. theta energy: -37.770
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: 4, replica: 4
=====================================
Write number: 490
Temperature: 1.050000
Total energy: -509.340437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.340437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.219502 (E_RNA)
where:
Base-Base interactions energy: -365.354
where: short stacking energy: -143.706
Base-Backbone interact. energy: -0.871
local terms energy: -143.994638
where:
bonds (distance) C4'-P energy: -20.853
bonds (distance) P-C4' energy: -30.088
flat angles C4'-P-C4' energy: -35.973
flat angles P-C4'-P energy: -16.968
tors. eta vs tors. theta energy: -40.113
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: 8
=====================================
Write number: 490
Temperature: 1.100000
Total energy: -481.616019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.616019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.807709 (E_RNA)
where:
Base-Base interactions energy: -331.532
where: short stacking energy: -127.922
Base-Backbone interact. energy: -0.736
local terms energy: -149.540641
where:
bonds (distance) C4'-P energy: -28.687
bonds (distance) P-C4' energy: -28.799
flat angles C4'-P-C4' energy: -35.515
flat angles P-C4'-P energy: -18.257
tors. eta vs tors. theta energy: -38.283
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 490
Temperature: 1.150000
Total energy: -481.617349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.617349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.083947 (E_RNA)
where:
Base-Base interactions energy: -329.288
where: short stacking energy: -130.468
Base-Backbone interact. energy: -3.651
local terms energy: -149.144997
where:
bonds (distance) C4'-P energy: -38.914
bonds (distance) P-C4' energy: -32.669
flat angles C4'-P-C4' energy: -31.588
flat angles P-C4'-P energy: -14.540
tors. eta vs tors. theta energy: -31.434
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 490
Temperature: 1.200000
Total energy: -452.254958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.254958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.770972 (E_RNA)
where:
Base-Base interactions energy: -303.484
where: short stacking energy: -129.822
Base-Backbone interact. energy: 0.882
local terms energy: -150.168752
where:
bonds (distance) C4'-P energy: -30.895
bonds (distance) P-C4' energy: -24.007
flat angles C4'-P-C4' energy: -33.117
flat angles P-C4'-P energy: -23.464
tors. eta vs tors. theta energy: -38.687
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 490
Temperature: 1.250000
Total energy: -424.536514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.536514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.951638 (E_RNA)
where:
Base-Base interactions energy: -300.133
where: short stacking energy: -116.430
Base-Backbone interact. energy: -0.558
local terms energy: -124.260535
where:
bonds (distance) C4'-P energy: -19.435
bonds (distance) P-C4' energy: -26.510
flat angles C4'-P-C4' energy: -33.780
flat angles P-C4'-P energy: -17.643
tors. eta vs tors. theta energy: -26.892
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 490
Temperature: 1.300000
Total energy: -428.234743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.234743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.550514 (E_RNA)
where:
Base-Base interactions energy: -297.775
where: short stacking energy: -121.124
Base-Backbone interact. energy: -0.688
local terms energy: -130.087101
where:
bonds (distance) C4'-P energy: -25.128
bonds (distance) P-C4' energy: -29.603
flat angles C4'-P-C4' energy: -30.809
flat angles P-C4'-P energy: -14.896
tors. eta vs tors. theta energy: -29.651
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -399.341207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.341207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.901784 (E_RNA)
where:
Base-Base interactions energy: -283.315
where: short stacking energy: -108.887
Base-Backbone interact. energy: -0.686
local terms energy: -116.900212
where:
bonds (distance) C4'-P energy: -31.801
bonds (distance) P-C4' energy: -23.007
flat angles C4'-P-C4' energy: -27.610
flat angles P-C4'-P energy: -14.100
tors. eta vs tors. theta energy: -20.381
Dist. restrs. and SS energy: 1.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -540.984501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.984501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.024831 (E_RNA)
where:
Base-Base interactions energy: -363.046
where: short stacking energy: -146.647
Base-Backbone interact. energy: -0.519
local terms energy: -177.459485
where:
bonds (distance) C4'-P energy: -35.568
bonds (distance) P-C4' energy: -35.326
flat angles C4'-P-C4' energy: -36.656
flat angles P-C4'-P energy: -25.328
tors. eta vs tors. theta energy: -44.581
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 491
Temperature: 0.950000
Total energy: -526.286565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.286565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.468035 (E_RNA)
where:
Base-Base interactions energy: -363.077
where: short stacking energy: -132.267
Base-Backbone interact. energy: -2.035
local terms energy: -161.356190
where:
bonds (distance) C4'-P energy: -32.957
bonds (distance) P-C4' energy: -31.575
flat angles C4'-P-C4' energy: -35.218
flat angles P-C4'-P energy: -20.283
tors. eta vs tors. theta energy: -41.323
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: 5
=====================================
Write number: 491
Temperature: 1.000000
Total energy: -515.643671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.643671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.726847 (E_RNA)
where:
Base-Base interactions energy: -365.552
where: short stacking energy: -154.836
Base-Backbone interact. energy: 5.712
local terms energy: -155.886334
where:
bonds (distance) C4'-P energy: -31.958
bonds (distance) P-C4' energy: -25.561
flat angles C4'-P-C4' energy: -29.742
flat angles P-C4'-P energy: -21.885
tors. eta vs tors. theta energy: -46.740
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 491
Temperature: 1.050000
Total energy: -523.203306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.203306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.094774 (E_RNA)
where:
Base-Base interactions energy: -355.470
where: short stacking energy: -143.570
Base-Backbone interact. energy: -1.483
local terms energy: -167.141399
where:
bonds (distance) C4'-P energy: -29.955
bonds (distance) P-C4' energy: -33.327
flat angles C4'-P-C4' energy: -38.761
flat angles P-C4'-P energy: -18.551
tors. eta vs tors. theta energy: -46.548
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: 8
=====================================
Write number: 491
Temperature: 1.100000
Total energy: -476.612672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.612672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.385583 (E_RNA)
where:
Base-Base interactions energy: -333.757
where: short stacking energy: -133.077
Base-Backbone interact. energy: -1.997
local terms energy: -141.630733
where:
bonds (distance) C4'-P energy: -25.017
bonds (distance) P-C4' energy: -33.872
flat angles C4'-P-C4' energy: -30.525
flat angles P-C4'-P energy: -21.165
tors. eta vs tors. theta energy: -31.052
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: 7
=====================================
Write number: 491
Temperature: 1.150000
Total energy: -482.951928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.951928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.076652 (E_RNA)
where:
Base-Base interactions energy: -319.934
where: short stacking energy: -128.024
Base-Backbone interact. energy: -0.889
local terms energy: -162.254122
where:
bonds (distance) C4'-P energy: -34.317
bonds (distance) P-C4' energy: -35.461
flat angles C4'-P-C4' energy: -32.521
flat angles P-C4'-P energy: -25.338
tors. eta vs tors. theta energy: -34.617
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: 7, replica: 3
=====================================
Write number: 491
Temperature: 1.200000
Total energy: -460.536934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.536934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.569470 (E_RNA)
where:
Base-Base interactions energy: -322.395
where: short stacking energy: -126.585
Base-Backbone interact. energy: -1.003
local terms energy: -138.172115
where:
bonds (distance) C4'-P energy: -26.081
bonds (distance) P-C4' energy: -25.687
flat angles C4'-P-C4' energy: -29.224
flat angles P-C4'-P energy: -19.382
tors. eta vs tors. theta energy: -37.798
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: 8, replica: 1
=====================================
Write number: 491
Temperature: 1.250000
Total energy: -441.369013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.369013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.047958 (E_RNA)
where:
Base-Base interactions energy: -299.667
where: short stacking energy: -110.336
Base-Backbone interact. energy: -0.735
local terms energy: -141.645665
where:
bonds (distance) C4'-P energy: -26.710
bonds (distance) P-C4' energy: -35.500
flat angles C4'-P-C4' energy: -28.714
flat angles P-C4'-P energy: -17.407
tors. eta vs tors. theta energy: -33.314
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 491
Temperature: 1.300000
Total energy: -420.588475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.588475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.121080 (E_RNA)
where:
Base-Base interactions energy: -294.020
where: short stacking energy: -115.147
Base-Backbone interact. energy: -1.526
local terms energy: -125.575237
where:
bonds (distance) C4'-P energy: -24.140
bonds (distance) P-C4' energy: -28.636
flat angles C4'-P-C4' energy: -26.359
flat angles P-C4'-P energy: -16.237
tors. eta vs tors. theta energy: -30.203
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -443.184342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.184342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.873918 (E_RNA)
where:
Base-Base interactions energy: -305.472
where: short stacking energy: -116.154
Base-Backbone interact. energy: -0.523
local terms energy: -137.878469
where:
bonds (distance) C4'-P energy: -28.133
bonds (distance) P-C4' energy: -24.814
flat angles C4'-P-C4' energy: -33.423
flat angles P-C4'-P energy: -16.909
tors. eta vs tors. theta energy: -34.599
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -530.542112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.542112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.010398 (E_RNA)
where:
Base-Base interactions energy: -360.318
where: short stacking energy: -143.833
Base-Backbone interact. energy: -0.861
local terms energy: -169.830704
where:
bonds (distance) C4'-P energy: -33.389
bonds (distance) P-C4' energy: -33.630
flat angles C4'-P-C4' energy: -36.396
flat angles P-C4'-P energy: -24.109
tors. eta vs tors. theta energy: -42.306
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: 2
=====================================
Write number: 492
Temperature: 0.950000
Total energy: -506.643464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.643464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.720449 (E_RNA)
where:
Base-Base interactions energy: -344.775
where: short stacking energy: -147.552
Base-Backbone interact. energy: 0.001
local terms energy: -161.946466
where:
bonds (distance) C4'-P energy: -24.061
bonds (distance) P-C4' energy: -35.560
flat angles C4'-P-C4' energy: -41.373
flat angles P-C4'-P energy: -19.502
tors. eta vs tors. theta energy: -41.452
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 492
Temperature: 1.000000
Total energy: -520.921032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.921032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.429732 (E_RNA)
where:
Base-Base interactions energy: -360.139
where: short stacking energy: -155.142
Base-Backbone interact. energy: -0.713
local terms energy: -160.577482
where:
bonds (distance) C4'-P energy: -30.914
bonds (distance) P-C4' energy: -28.680
flat angles C4'-P-C4' energy: -35.110
flat angles P-C4'-P energy: -23.316
tors. eta vs tors. theta energy: -42.557
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 492
Temperature: 1.050000
Total energy: -481.206924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.206924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.691251 (E_RNA)
where:
Base-Base interactions energy: -323.701
where: short stacking energy: -141.287
Base-Backbone interact. energy: -1.432
local terms energy: -156.558589
where:
bonds (distance) C4'-P energy: -32.352
bonds (distance) P-C4' energy: -28.971
flat angles C4'-P-C4' energy: -29.263
flat angles P-C4'-P energy: -29.302
tors. eta vs tors. theta energy: -36.670
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: 7
=====================================
Write number: 492
Temperature: 1.100000
Total energy: -474.936710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.936710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.324750 (E_RNA)
where:
Base-Base interactions energy: -326.874
where: short stacking energy: -121.668
Base-Backbone interact. energy: -0.394
local terms energy: -150.056275
where:
bonds (distance) C4'-P energy: -34.828
bonds (distance) P-C4' energy: -25.027
flat angles C4'-P-C4' energy: -32.913
flat angles P-C4'-P energy: -19.707
tors. eta vs tors. theta energy: -37.580
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: 6, replica: 8
=====================================
Write number: 492
Temperature: 1.150000
Total energy: -483.119278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.119278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.507443 (E_RNA)
where:
Base-Base interactions energy: -329.755
where: short stacking energy: -135.262
Base-Backbone interact. energy: -0.797
local terms energy: -152.955194
where:
bonds (distance) C4'-P energy: -32.730
bonds (distance) P-C4' energy: -31.251
flat angles C4'-P-C4' energy: -32.886
flat angles P-C4'-P energy: -17.297
tors. eta vs tors. theta energy: -38.791
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: 1
=====================================
Write number: 492
Temperature: 1.200000
Total energy: -443.743806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.743806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.153046 (E_RNA)
where:
Base-Base interactions energy: -316.964
where: short stacking energy: -126.711
Base-Backbone interact. energy: 0.649
local terms energy: -127.838179
where:
bonds (distance) C4'-P energy: -27.243
bonds (distance) P-C4' energy: -30.250
flat angles C4'-P-C4' energy: -24.711
flat angles P-C4'-P energy: -15.286
tors. eta vs tors. theta energy: -30.348
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: 8, replica: 3
=====================================
Write number: 492
Temperature: 1.250000
Total energy: -444.303808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.303808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.710401 (E_RNA)
where:
Base-Base interactions energy: -300.737
where: short stacking energy: -118.446
Base-Backbone interact. energy: -0.533
local terms energy: -143.440275
where:
bonds (distance) C4'-P energy: -25.694
bonds (distance) P-C4' energy: -26.734
flat angles C4'-P-C4' energy: -33.621
flat angles P-C4'-P energy: -21.259
tors. eta vs tors. theta energy: -36.132
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 492
Temperature: 1.300000
Total energy: -443.819207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.819207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.857640 (E_RNA)
where:
Base-Base interactions energy: -303.038
where: short stacking energy: -118.819
Base-Backbone interact. energy: -0.990
local terms energy: -141.829055
where:
bonds (distance) C4'-P energy: -25.301
bonds (distance) P-C4' energy: -31.109
flat angles C4'-P-C4' energy: -36.500
flat angles P-C4'-P energy: -21.167
tors. eta vs tors. theta energy: -27.752
Dist. restrs. and SS energy: 2.038 (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: 9
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -381.446572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.446572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.369654 (E_RNA)
where:
Base-Base interactions energy: -253.948
where: short stacking energy: -92.149
Base-Backbone interact. energy: -0.039
local terms energy: -128.383096
where:
bonds (distance) C4'-P energy: -26.070
bonds (distance) P-C4' energy: -22.715
flat angles C4'-P-C4' energy: -29.169
flat angles P-C4'-P energy: -25.227
tors. eta vs tors. theta energy: -25.202
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)
out arg RESULTS//1/AKR1B10_336_MUT-a3bf3014_01
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE